FMO DATABASE

FMODB ID: V2121

Calculation Name: 2B8N-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B8N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1S1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6662708.926387
FMO2-HF: Nuclear repulsion	6509122.539905
FMO2-HF: Total energy	-153586.386482
FMO2-MP2: Total energy	-154041.924048

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
1.624	0.704	4.904	-2.061	-1.921	-0.008

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.013

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	5	GLU	-1	-0.852	-0.948	3.858	0.074	0.747	-0.001	-0.256	-0.416	0.000
4	A	6	SER	0	-0.040	-0.024	2.172	-0.649	-2.549	4.902	-1.712	-1.289	-0.008
5	A	7	LEU	0	0.067	0.046	3.892	0.612	0.839	0.003	-0.087	-0.143	0.000
6	A	8	LYS	1	1.038	1.020	5.196	1.130	1.210	0.000	-0.006	-0.073	0.000
7	A	9	LYS	1	0.892	0.942	7.871	0.451	0.451	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.027	0.022	6.490	0.139	0.139	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.045	0.018	8.987	0.104	0.104	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.012	-0.004	11.294	0.088	0.088	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.954	-0.973	12.495	0.017	0.017	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.022	0.019	11.716	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.017	0.042	15.015	0.030	0.030	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.915	0.946	16.896	0.185	0.185	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.941	0.965	17.342	0.043	0.043	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.002	-0.042	18.294	0.013	0.013	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.007	-0.005	20.769	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.917	-0.958	22.186	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.017	0.008	24.182	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.035	-0.017	25.943	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.012	0.011	25.485	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.038	0.007	29.527	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.873	-0.936	31.916	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.903	0.942	23.968	0.032	0.032	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.006	0.007	31.234	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.012	0.004	32.605	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.835	0.917	34.064	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.867	-0.924	29.244	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.056	-0.031	34.028	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.005	-0.014	37.040	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.016	-0.006	38.119	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.932	0.966	34.618	0.014	0.014	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.022	-0.003	41.169	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.056	-0.012	43.955	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.007	0.013	45.436	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.872	-0.953	48.087	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.767	0.871	51.368	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.044	0.035	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.023	0.018	51.180	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.017	-0.003	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.029	0.002	47.436	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.016	0.005	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.016	0.004	43.579	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.054	0.023	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.908	0.970	35.594	0.057	0.057	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.078	0.040	35.214	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.027	0.000	37.003	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.045	0.011	38.066	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.951	0.964	33.364	0.031	0.031	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.021	0.004	36.874	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.029	0.012	38.289	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.914	0.961	36.443	0.017	0.017	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.011	0.005	36.504	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.029	0.007	38.447	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.014	-0.004	41.489	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.870	-0.933	37.779	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.039	-0.005	39.216	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.033	-0.018	41.685	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.013	0.003	45.410	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.830	0.890	47.276	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.934	0.989	47.699	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.047	-0.007	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.914	0.961	50.357	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.894	0.947	52.133	0.012	0.012	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.021	0.023	48.932	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.011	0.012	48.802	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	VAL	0	0.016	0.005	43.717	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.022	0.027	45.690	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.036	-0.059	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.858	0.922	38.948	0.045	0.045	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.022	-0.038	42.596	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.037	-0.027	41.565	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	HIS	0	-0.074	-0.033	37.693	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.086	-0.060	39.236	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.921	-0.972	36.337	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.008	0.009	40.841	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.010	-0.006	44.248	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.002	0.000	42.347	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.857	-0.911	45.669	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.881	-0.935	48.531	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.071	-0.047	44.989	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.784	-0.871	49.719	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.023	-0.021	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.050	-0.057	47.704	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.777	-0.849	44.018	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.014	-0.020	46.375	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.012	0.031	46.237	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.064	0.040	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.093	-0.047	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.003	-0.002	43.998	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.019	0.008	47.848	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.729	-0.859	50.137	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.836	-0.943	52.623	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.022	-0.022	51.074	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.005	0.016	49.584	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.028	0.031	51.814	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.885	0.949	55.349	0.020	0.020	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.025	-0.024	50.964	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.026	0.014	52.158	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.968	0.983	53.542	0.018	0.018	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.857	0.932	54.804	0.015	0.015	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.003	-0.017	50.918	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.018	-0.025	53.998	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.957	-0.963	56.884	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.113	-0.056	53.147	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.046	-0.023	53.339	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.793	-0.870	56.615	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.065	-0.049	60.226	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.003	0.023	55.696	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.013	-0.023	60.024	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.878	-0.957	58.827	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.065	-0.023	57.749	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.866	-0.912	55.707	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.008	-0.004	49.578	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.014	0.012	49.380	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.037	-0.014	43.197	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.009	-0.016	45.780	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.001	-0.002	40.473	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.024	0.011	41.061	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.045	0.021	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.079	0.039	37.180	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.026	-0.035	38.541	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.089	0.032	41.503	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.020	0.000	44.211	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.061	-0.041	45.119	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.026	-0.017	42.471	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.010	0.020	46.826	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.774	-0.873	49.113	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.005	-0.005	52.358	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.006	0.012	56.166	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.003	0.023	58.386	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.910	-0.966	61.358	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.017	0.007	64.675	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.006	0.018	60.003	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.005	-0.001	61.110	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.068	0.020	53.828	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.902	-0.950	56.350	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.827	-0.892	57.577	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.032	0.023	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.032	-0.025	52.515	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.924	0.940	53.498	0.023	0.023	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.037	0.021	55.727	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.006	0.007	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.026	-0.016	50.838	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.001	0.006	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.042	0.022	52.245	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.011	-0.009	46.161	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.875	0.947	49.515	0.035	0.035	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.034	-0.014	51.207	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.034	-0.005	49.140	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.046	-0.008	50.144	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.015	-0.005	47.147	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.043	0.008	43.196	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.867	-0.953	44.700	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.786	-0.863	48.320	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.006	-0.006	47.617	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.036	-0.029	47.512	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.008	0.002	50.055	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.007	0.010	53.332	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.837	0.904	50.086	0.031	0.031	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.864	0.943	50.338	0.029	0.029	0.000	0.000	0.000	0.000
162	A	164	HIS	1	0.773	0.887	53.961	0.024	0.024	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.009	-0.002	56.426	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.039	-0.046	54.104	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.003	-0.024	56.468	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.016	-0.005	51.707	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.847	0.940	48.798	0.029	0.029	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.033	0.001	51.107	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.003	-0.002	51.634	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.876	0.936	52.978	0.021	0.021	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.012	0.011	49.459	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.006	0.002	51.765	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.932	-0.970	53.569	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.793	0.894	56.629	0.017	0.017	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.010	0.011	52.870	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.033	0.036	56.204	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	PRO	0	-0.029	-0.041	58.388	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.001	0.022	55.473	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.899	0.945	48.370	0.013	0.013	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.016	0.008	48.156	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.013	-0.012	44.520	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.004	-0.007	43.946	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.030	-0.010	38.768	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.006	0.000	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.046	-0.013	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.051	-0.052	34.732	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.862	-0.947	33.319	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.002	0.015	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.035	0.022	31.263	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.007	-0.008	34.252	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.875	-0.933	34.542	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.963	0.991	37.339	0.042	0.042	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.039	0.003	40.868	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.872	-0.930	43.132	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.034	-0.015	42.191	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.031	0.019	38.572	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.057	-0.024	42.346	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.031	-0.030	44.804	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.038	0.023	46.112	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.016	0.004	46.471	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.010	-0.004	47.777	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	TRP	0	0.024	-0.011	45.830	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.019	0.030	49.373	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.730	-0.812	51.183	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.026	-0.023	52.395	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.046	-0.021	53.962	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.015	-0.023	55.679	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.025	-0.068	59.050	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.945	-0.967	61.525	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.812	-0.905	56.919	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.031	-0.020	57.532	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.013	-0.021	58.550	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.978	0.992	60.077	0.021	0.021	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.021	0.008	54.735	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.019	-0.019	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.939	-0.958	59.537	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.851	0.954	54.086	0.031	0.031	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.111	-0.096	52.446	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.004	0.014	58.137	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.081	-0.043	56.175	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.829	-0.903	60.678	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.069	-0.053	61.366	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.015	-0.037	64.123	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.851	-0.936	66.758	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.032	-0.043	65.915	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.013	0.004	61.578	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.873	0.940	63.787	0.020	0.020	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.930	0.964	65.510	0.015	0.015	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.007	0.012	62.745	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.002	-0.004	60.093	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.032	0.005	62.379	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.050	0.002	62.939	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.726	-0.831	59.767	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.069	-0.078	56.318	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.058	0.031	55.543	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.782	0.892	55.899	0.020	0.020	0.000	0.000	0.000	0.000
237	A	239	HIS	0	-0.053	-0.025	55.210	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.026	0.014	51.475	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.000	0.000	53.887	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.049	-0.023	54.001	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.024	0.011	47.906	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.859	-0.912	45.144	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.028	-0.018	41.597	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.032	-0.025	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.011	-0.002	35.629	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	ILE	0	-0.015	-0.006	34.703	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	GLY	0	-0.018	-0.026	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	ASN	0	0.031	0.012	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.081	0.036	26.568	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.004	-0.005	26.629	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.889	0.955	26.699	0.034	0.034	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.006	-0.001	23.073	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	CYS	0	-0.024	-0.012	22.349	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.897	-0.950	21.985	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.890	-0.939	21.146	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.005	0.000	17.977	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.818	0.901	17.561	0.054	0.054	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.049	-0.030	18.478	0.008	0.008	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.075	0.036	16.228	0.011	0.011	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.035	-0.025	13.764	0.009	0.009	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.931	0.958	13.906	0.049	0.049	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.969	-0.963	15.734	0.043	0.043	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.869	0.938	10.687	0.064	0.064	0.000	0.000	0.000	0.000
264	A	266	GLY	0	-0.014	0.002	10.782	0.036	0.036	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.051	-0.022	7.659	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.063	-0.051	13.023	0.035	0.035	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.013	-0.003	15.696	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.853	-0.922	17.481	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	271	ILE	0	0.008	0.010	20.157	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.065	-0.020	21.516	0.009	0.009	0.000	0.000	0.000	0.000
271	A	273	THR	0	0.000	-0.016	24.218	0.009	0.009	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.024	0.006	25.594	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.009	0.008	27.926	0.003	0.003	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.045	-0.018	25.172	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.856	-0.924	29.217	-0.077	-0.077	0.000	0.000	0.000	0.000
276	A	278	CYS	0	-0.017	0.002	29.592	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.859	-0.946	30.959	-0.099	-0.099	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.047	0.020	27.264	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.914	0.940	26.368	0.101	0.101	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.918	-0.940	26.413	-0.125	-0.125	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.040	0.011	25.904	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.017	0.017	22.430	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.946	0.969	21.873	0.142	0.142	0.000	0.000	0.000	0.000
284	A	286	PHE	0	0.019	0.025	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	287	ILE	0	0.034	0.015	18.920	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.021	0.006	18.756	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.083	-0.050	19.441	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.005	0.009	19.826	0.007	0.007	0.000	0.000	0.000	0.000
289	A	291	MET	0	-0.023	-0.002	13.553	0.014	0.014	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.926	0.962	16.267	0.181	0.181	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.800	-0.866	18.415	-0.101	-0.101	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.001	0.006	14.603	0.013	0.013	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.848	0.925	10.375	0.488	0.488	0.000	0.000	0.000	0.000
294	A	296	PHE	0	-0.037	-0.040	15.320	0.021	0.021	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.882	0.933	18.160	0.110	0.110	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.839	-0.870	16.357	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.801	0.888	18.631	0.101	0.101	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.013	-0.006	20.407	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.012	-0.010	17.165	0.011	0.011	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.967	0.987	17.002	0.013	0.013	0.000	0.000	0.000	0.000
301	A	303	LYS	1	0.842	0.947	11.594	0.137	0.137	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.003	0.013	9.180	0.034	0.034	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.008	-0.009	11.210	0.037	0.037	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.019	-0.008	12.195	-0.076	-0.076	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.027	-0.008	14.347	0.044	0.044	0.000	0.000	0.000	0.000
306	A	308	ILE	0	0.005	0.002	17.321	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	309	PHE	0	-0.004	-0.026	18.993	0.018	0.018	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.069	0.031	22.447	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.028	-0.018	25.210	0.005	0.005	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.938	-0.982	28.434	-0.077	-0.077	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.026	0.013	27.200	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.054	0.025	30.066	0.004	0.004	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.009	-0.014	30.426	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	316	HIS	0	0.010	0.020	33.117	0.003	0.003	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.024	-0.018	34.893	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.860	0.925	34.631	0.090	0.090	0.000	0.000	0.000	0.000
317	A	319	GLY	0	-0.005	0.001	36.105	0.003	0.003	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.045	-0.033	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	GLY	0	-0.026	-0.001	32.829	0.002	0.002	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.001	0.002	29.964	0.004	0.004	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.029	-0.007	28.254	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	324	GLY	0	0.036	0.020	28.168	0.009	0.009	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.861	0.915	27.650	0.091	0.091	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.023	-0.014	23.073	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	327	GLN	0	-0.021	-0.023	22.803	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.832	-0.918	23.485	-0.133	-0.133	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.013	0.017	21.415	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	330	ALA	0	0.008	0.002	19.040	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	331	LEU	0	0.013	0.004	19.876	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	332	SER	0	-0.089	-0.071	22.023	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.020	0.008	18.822	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.021	-0.002	17.485	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	335	ILE	0	-0.066	-0.015	18.486	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.074	-0.038	20.940	0.007	0.007	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.020	-0.011	14.894	0.010	0.010	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.802	-0.872	16.016	-0.265	-0.265	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.085	-0.060	15.618	0.027	0.027	0.000	0.000	0.000	0.000
338	A	340	ILE	0	-0.033	-0.006	12.926	0.026	0.026	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.902	-0.955	8.829	-0.471	-0.471	0.000	0.000	0.000	0.000
340	A	342	GLY	0	0.003	-0.002	7.173	0.121	0.121	0.000	0.000	0.000	0.000
341	A	343	VAL	0	-0.024	-0.003	8.237	0.089	0.089	0.000	0.000	0.000	0.000
342	A	344	ILE	0	-0.001	-0.001	7.966	-0.084	-0.084	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.012	0.013	10.930	0.104	0.104	0.000	0.000	0.000	0.000
344	A	346	CYS	0	-0.059	-0.019	14.056	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.015	-0.017	15.871	0.023	0.023	0.000	0.000	0.000	0.000
346	A	348	ALA	0	-0.003	-0.020	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.089	0.040	21.816	0.010	0.010	0.000	0.000	0.000	0.000
348	A	350	THR	0	-0.030	-0.040	24.325	0.003	0.003	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.867	-0.882	25.970	-0.073	-0.073	0.000	0.000	0.000	0.000
350	A	352	GLY	0	-0.054	-0.031	25.127	0.006	0.006	0.000	0.000	0.000	0.000
351	A	353	THR	0	-0.059	-0.035	26.209	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.773	-0.859	25.769	-0.136	-0.136	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.012	0.010	27.827	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	356	PRO	0	-0.059	-0.016	31.125	0.003	0.003	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.048	-0.057	28.068	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	358	ASP	-1	-0.833	-0.917	27.155	-0.106	-0.106	0.000	0.000	0.000	0.000
357	A	359	ALA	0	-0.017	0.001	23.303	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.030	0.030	22.037	0.007	0.007	0.000	0.000	0.000	0.000
359	A	361	GLY	0	0.027	0.003	21.748	0.005	0.005	0.000	0.000	0.000	0.000
360	A	362	GLY	0	-0.017	0.007	19.260	0.003	0.003	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.077	-0.042	11.916	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.009	-0.002	14.567	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.769	-0.880	9.949	-0.977	-0.977	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.017	0.020	11.956	0.102	0.102	0.000	0.000	0.000	0.000
365	A	367	SER	0	-0.089	-0.069	12.217	0.110	0.110	0.000	0.000	0.000	0.000
366	A	368	THR	0	0.060	0.029	14.256	0.066	0.066	0.000	0.000	0.000	0.000
367	A	369	ALA	0	0.040	0.015	16.254	0.044	0.044	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.912	0.956	15.813	0.296	0.296	0.000	0.000	0.000	0.000
369	A	371	THR	0	-0.005	0.009	16.190	0.022	0.022	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.001	-0.008	18.773	0.027	0.027	0.000	0.000	0.000	0.000
371	A	373	LYS	1	0.861	0.915	22.037	0.199	0.199	0.000	0.000	0.000	0.000
372	A	374	ALA	0	-0.042	-0.006	21.117	0.017	0.017	0.000	0.000	0.000	0.000
373	A	375	MET	0	-0.068	-0.024	22.311	0.007	0.007	0.000	0.000	0.000	0.000
374	A	376	GLY	0	-0.022	-0.001	24.770	0.012	0.012	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.874	-0.918	25.291	-0.112	-0.112	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.829	-0.948	26.162	-0.134	-0.134	0.000	0.000	0.000	0.000
377	A	379	PRO	0	-0.021	-0.019	23.177	0.003	0.003	0.000	0.000	0.000	0.000
378	A	380	TYR	0	0.000	-0.005	25.566	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	381	GLN	0	-0.007	0.002	28.499	0.011	0.011	0.000	0.000	0.000	0.000
380	A	382	TYR	0	-0.039	-0.031	27.010	0.004	0.004	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.018	0.016	26.029	0.004	0.004	0.000	0.000	0.000	0.000
382	A	384	LYS	1	0.866	0.935	29.040	0.093	0.093	0.000	0.000	0.000	0.000
383	A	385	ASN	0	0.016	0.006	32.221	0.010	0.010	0.000	0.000	0.000	0.000
384	A	386	ASN	0	-0.004	-0.006	31.175	0.010	0.010	0.000	0.000	0.000	0.000
385	A	387	ASP	-1	-0.814	-0.901	30.135	-0.105	-0.105	0.000	0.000	0.000	0.000
386	A	388	SER	0	-0.004	-0.012	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	389	TYR	0	0.000	-0.001	24.923	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	390	ASN	0	-0.009	-0.022	24.754	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	391	ALA	0	0.009	0.016	23.972	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	392	LEU	0	0.019	0.010	19.551	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	393	LYS	1	0.897	0.963	20.291	0.100	0.100	0.000	0.000	0.000	0.000
392	A	394	LYS	1	0.867	0.940	21.576	0.120	0.120	0.000	0.000	0.000	0.000
393	A	395	SER	0	0.001	-0.011	18.087	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	396	GLY	0	-0.046	-0.003	16.875	-0.041	-0.041	0.000	0.000	0.000	0.000
395	A	397	ALA	0	0.011	-0.003	15.806	-0.044	-0.044	0.000	0.000	0.000	0.000
396	A	398	LEU	0	-0.002	0.007	17.147	0.002	0.002	0.000	0.000	0.000	0.000
397	A	399	LEU	0	-0.031	-0.010	16.776	-0.016	-0.016	0.000	0.000	0.000	0.000
398	A	400	ILE	0	0.034	0.006	19.100	0.020	0.020	0.000	0.000	0.000	0.000
399	A	401	THR	0	-0.066	-0.046	20.332	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.038	0.032	22.392	0.011	0.011	0.000	0.000	0.000	0.000
401	A	403	PRO	0	0.023	0.013	26.118	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	404	THR	0	-0.016	-0.064	25.217	0.006	0.006	0.000	0.000	0.000	0.000
403	A	405	GLY	0	-0.027	-0.004	27.962	0.006	0.006	0.000	0.000	0.000	0.000
404	A	406	THR	0	-0.077	-0.052	28.388	0.005	0.005	0.000	0.000	0.000	0.000
405	A	407	ASN	0	0.009	0.000	30.054	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	408	VAL	0	-0.021	-0.002	27.721	0.006	0.006	0.000	0.000	0.000	0.000
407	A	409	ASN	0	-0.026	-0.005	29.003	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	410	ASP	-1	-0.754	-0.838	25.011	-0.118	-0.118	0.000	0.000	0.000	0.000
409	A	411	LEU	0	0.001	0.000	19.362	0.005	0.005	0.000	0.000	0.000	0.000
410	A	412	ILE	0	-0.052	-0.039	18.935	-0.019	-0.019	0.000	0.000	0.000	0.000
411	A	413	ILE	0	0.008	0.011	13.914	0.015	0.015	0.000	0.000	0.000	0.000
412	A	414	GLY	0	0.016	0.000	14.229	-0.045	-0.045	0.000	0.000	0.000	0.000
413	A	415	LEU	0	-0.056	-0.017	8.948	0.048	0.048	0.000	0.000	0.000	0.000
414	A	416	ILE	0	-0.027	-0.019	10.491	-0.093	-0.093	0.000	0.000	0.000	0.000
415	A	417	VAL	-1	-0.861	-0.935	5.313	-0.301	-0.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )