FMO DATABASE

FMODB ID: JL579

Calculation Name: 3ETF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPI3

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	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7889655.737829
FMO2-HF: Nuclear repulsion	7718593.223134
FMO2-HF: Total energy	-171062.514695
FMO2-MP2: Total energy	-171557.352012

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-4.589	-1.954	0.317	-1.336	-1.617	0.002

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.017

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	8	GLN	0	0.016	-0.005	3.798	-1.049	0.535	-0.022	-0.813	-0.749	0.004
4	A	9	ALA	0	-0.022	-0.002	6.735	0.367	0.367	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.023	-0.018	9.201	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.010	-0.004	11.868	0.040	0.040	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.025	-0.002	14.407	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.044	0.030	16.596	0.042	0.042	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.024	0.029	17.484	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.005	-0.006	19.166	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.007	-0.022	22.314	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.051	0.037	19.369	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.057	-0.019	19.572	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.009	-0.016	16.852	0.009	0.009	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.077	-0.024	17.858	0.024	0.024	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.012	-0.008	17.190	0.011	0.011	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.028	0.027	13.684	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	23	MET	0	-0.052	-0.015	13.036	0.052	0.052	0.000	0.000	0.000	0.000
19	A	24	PRO	0	0.018	0.005	12.006	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	25	TRP	0	-0.010	-0.011	5.302	0.287	0.287	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.023	-0.005	11.060	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.026	0.008	13.038	0.028	0.028	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.053	0.000	15.376	0.033	0.033	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.001	0.005	17.361	0.015	0.015	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.836	-0.915	16.821	0.109	0.109	0.000	0.000	0.000	0.000
26	A	31	ILE	0	-0.006	0.003	13.002	0.026	0.026	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.815	-0.891	17.220	0.165	0.165	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.020	-0.015	20.716	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.007	-0.002	18.394	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.010	0.002	18.296	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.020	0.002	21.346	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.005	-0.010	24.031	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.036	0.031	22.298	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.040	0.016	24.423	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.101	-0.053	26.705	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.042	0.014	28.089	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.024	0.032	27.496	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.894	0.945	29.382	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.965	0.964	32.418	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	45	TRP	0	0.036	0.025	30.052	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.935	0.992	32.447	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.082	-0.029	33.935	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.034	-0.011	35.248	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.025	0.007	37.947	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.076	0.024	36.118	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.018	0.003	37.627	0.003	0.003	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.016	0.018	37.058	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.824	0.913	32.690	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.019	0.009	34.361	0.005	0.005	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.042	-0.016	36.242	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.021	0.008	31.768	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.027	-0.005	30.349	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.929	0.960	33.021	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.832	-0.907	34.598	0.093	0.093	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.030	-0.022	28.348	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.016	0.006	31.199	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.037	-0.022	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.056	0.026	31.247	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.041	-0.025	27.274	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.819	0.894	30.396	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.006	0.019	33.465	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	67	HIS	1	0.795	0.876	29.501	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.028	0.019	29.571	0.004	0.004	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.734	-0.852	29.449	0.071	0.071	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.920	-0.962	27.259	0.073	0.073	0.000	0.000	0.000	0.000
66	A	71	MET	0	-0.014	-0.018	22.026	0.005	0.005	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.006	-0.005	24.580	0.011	0.011	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.020	-0.013	25.253	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	CYS	0	-0.098	-0.038	20.496	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.014	0.001	20.589	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.004	-0.014	20.636	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.912	0.966	21.640	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.761	-0.872	16.762	0.128	0.128	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.085	-0.027	16.313	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.034	0.011	17.956	0.007	0.007	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.820	0.915	21.317	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.057	0.031	23.140	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.046	0.023	26.918	0.014	0.014	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.993	1.002	28.422	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.020	-0.001	26.427	0.020	0.020	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.011	0.018	24.986	0.015	0.015	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.876	0.908	26.228	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.004	0.010	29.559	0.003	0.003	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.731	-0.857	22.060	0.244	0.244	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.001	0.003	26.648	0.011	0.011	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.025	-0.012	28.192	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.860	0.939	27.495	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	93	SER	0	0.001	-0.018	25.898	0.012	0.012	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.023	0.013	28.090	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.018	-0.016	31.136	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.014	0.008	27.388	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.036	-0.011	29.702	0.003	0.003	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.787	-0.899	31.890	0.105	0.105	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.004	0.009	33.680	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.007	-0.049	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.010	0.004	34.292	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.960	-0.978	36.536	0.089	0.089	0.000	0.000	0.000	0.000
98	A	103	HIS	1	0.841	0.909	37.293	-0.108	-0.108	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.017	0.004	35.491	0.001	0.001	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.003	0.000	36.320	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.032	0.017	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.051	0.000	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.022	-0.012	34.033	0.008	0.008	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.031	0.005	38.063	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.019	0.012	41.179	0.003	0.003	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.892	-0.923	40.362	0.106	0.106	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.007	-0.014	43.889	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.005	-0.012	45.204	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.010	-0.011	47.789	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.041	-0.004	49.032	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.904	-0.950	51.592	0.052	0.052	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.010	-0.018	54.677	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	GLN	0	0.029	0.015	52.248	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.036	-0.019	51.990	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.003	0.003	47.009	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.014	0.029	44.420	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.006	0.006	39.237	0.001	0.001	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.916	-0.970	39.773	0.095	0.095	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.050	-0.044	34.766	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.857	0.929	34.681	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.032	0.028	30.587	0.007	0.007	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.036	-0.019	26.196	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.000	-0.020	26.988	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.032	-0.011	21.308	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.006	0.005	20.324	0.011	0.011	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.001	0.006	13.906	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.009	0.002	16.444	0.012	0.012	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.017	-0.009	10.123	0.055	0.055	0.000	0.000	0.000	0.000
129	A	134	MET	0	0.023	0.015	12.915	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.007	-0.001	11.908	0.130	0.130	0.000	0.000	0.000	0.000
131	A	136	TRP	0	0.049	0.004	10.895	-0.150	-0.150	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.011	0.003	14.299	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	138	PHE	0	-0.010	-0.011	17.292	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.037	0.013	17.298	0.028	0.028	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.042	0.034	18.294	0.011	0.011	0.000	0.000	0.000	0.000
136	A	141	TRP	0	-0.003	-0.028	21.547	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.020	-0.018	17.656	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.013	0.013	17.732	0.012	0.012	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.005	-0.014	20.112	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.896	0.968	20.670	-0.354	-0.354	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.066	0.038	22.308	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.018	-0.031	22.364	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.003	0.006	23.999	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.014	0.008	26.529	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.012	0.013	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.001	-0.004	25.632	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.011	0.019	28.460	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.027	0.013	29.730	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.032	-0.016	31.027	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.004	-0.006	26.115	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.015	-0.010	24.674	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.001	-0.001	19.155	0.023	0.023	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.002	0.001	17.186	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.014	-0.010	15.261	0.044	0.044	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.908	0.974	6.728	-1.478	-1.478	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.019	-0.012	12.404	0.148	0.148	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.008	0.002	9.305	0.142	0.142	0.000	0.000	0.000	0.000
158	A	163	PRO	0	-0.029	-0.027	5.908	-0.121	-0.121	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.025	0.010	9.174	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.003	0.002	11.610	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.025	0.009	12.089	0.009	0.009	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.056	0.039	14.764	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.065	-0.052	17.603	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.003	0.006	15.827	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	170	GLN	0	-0.041	-0.021	17.938	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.043	-0.011	20.115	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.033	0.011	19.507	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.008	0.000	21.201	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.927	0.964	22.912	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.007	0.017	25.901	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.011	-0.003	24.494	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.016	-0.001	27.240	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.868	-0.903	28.869	0.078	0.078	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.043	-0.019	30.887	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.016	0.020	32.179	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.067	-0.042	27.693	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	PRO	0	-0.037	-0.013	30.004	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.050	0.011	27.856	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.026	-0.006	24.857	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.023	-0.010	25.033	0.016	0.016	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.068	0.031	19.967	0.016	0.016	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.020	-0.008	21.419	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	188	TRP	0	-0.021	-0.011	13.424	0.039	0.039	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.044	0.017	13.813	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	190	ASN	0	0.006	0.004	10.791	0.197	0.197	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.011	0.019	10.446	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	192	ASN	0	0.058	0.033	5.930	0.322	0.322	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.017	-0.027	2.678	-1.529	-0.478	0.339	-0.523	-0.868	-0.002
189	A	194	GLU	-1	-0.898	-0.936	6.256	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.053	0.025	8.953	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.031	-0.027	8.947	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.007	-0.038	10.421	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.018	-0.005	12.224	-0.076	-0.076	0.000	0.000	0.000	0.000
194	A	199	MET	0	-0.042	-0.022	12.817	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	200	ILE	0	0.016	0.012	12.932	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.021	-0.009	15.331	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.771	-0.855	18.481	0.173	0.173	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.024	-0.022	20.590	0.016	0.016	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.688	0.810	22.174	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.055	-0.005	18.150	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.008	-0.001	21.509	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	207	ALA	0	-0.014	-0.010	21.712	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.003	-0.002	15.437	0.016	0.016	0.000	0.000	0.000	0.000
204	A	209	THR	0	-0.026	-0.008	17.715	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.015	0.000	12.875	0.076	0.076	0.000	0.000	0.000	0.000
206	A	211	THR	0	0.032	0.027	14.771	-0.084	-0.084	0.000	0.000	0.000	0.000
207	A	212	GLY	0	-0.021	-0.025	12.262	0.115	0.115	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.044	0.028	8.797	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.120	0.048	11.949	0.093	0.093	0.000	0.000	0.000	0.000
210	A	215	ARG	1	0.957	0.976	7.837	-0.446	-0.446	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.000	0.007	8.338	0.119	0.119	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.069	0.024	9.259	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	218	ALA	0	-0.011	-0.001	12.140	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.018	-0.004	8.685	-0.103	-0.103	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.005	-0.015	9.753	-0.113	-0.113	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.051	0.029	12.435	-0.111	-0.111	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.027	-0.007	13.883	-0.081	-0.081	0.000	0.000	0.000	0.000
218	A	223	GLN	0	0.001	0.026	9.978	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.011	0.005	15.339	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.027	0.014	17.948	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.029	-0.015	18.343	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	227	ALA	0	-0.018	0.002	19.494	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.062	-0.031	21.238	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.797	0.909	20.321	-0.309	-0.309	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.864	0.938	21.510	-0.222	-0.222	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.017	-0.015	18.437	0.043	0.043	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.030	0.027	20.006	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.070	-0.035	15.713	0.068	0.068	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.817	-0.910	17.955	0.302	0.302	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.072	-0.051	14.199	0.093	0.093	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.044	0.017	16.063	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.042	0.021	17.499	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	238	SER	0	0.014	0.003	20.370	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.782	-0.902	22.795	0.199	0.199	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.018	0.011	26.060	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	241	PHE	0	-0.005	-0.019	29.306	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.010	-0.004	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	VAL	0	-0.019	-0.008	35.294	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.041	0.013	38.291	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	ASN	0	0.018	-0.028	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.839	-0.886	44.819	0.052	0.052	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.017	0.000	41.808	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.872	-0.928	43.645	0.048	0.048	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.011	-0.011	40.930	0.003	0.003	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.851	-0.923	40.963	0.047	0.047	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.020	-0.005	39.993	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.037	0.016	38.037	0.005	0.005	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.012	0.003	36.393	0.005	0.005	0.000	0.000	0.000	0.000
249	A	254	LYS	1	0.898	0.955	35.630	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.001	-0.003	34.647	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.004	0.013	32.257	0.009	0.009	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.003	-0.005	30.803	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.031	-0.015	30.156	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.024	0.007	28.839	0.010	0.010	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.794	0.894	21.251	-0.129	-0.129	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.020	-0.018	25.117	0.012	0.012	0.000	0.000	0.000	0.000
257	A	262	GLN	0	-0.024	0.011	25.072	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	ASN	0	-0.022	-0.035	20.162	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	THR	0	0.041	0.024	21.526	0.017	0.017	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.045	0.032	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.028	-0.002	17.181	0.023	0.023	0.000	0.000	0.000	0.000
262	A	267	VAL	0	-0.019	-0.013	19.244	0.038	0.038	0.000	0.000	0.000	0.000
263	A	268	CYS	0	-0.020	-0.008	17.381	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	ALA	0	0.019	0.005	19.899	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.055	-0.005	22.733	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.016	0.018	24.510	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.753	0.875	19.685	-0.267	-0.267	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.806	0.918	25.393	-0.147	-0.147	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.015	-0.008	27.884	0.003	0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.017	0.007	30.634	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.009	-0.004	33.903	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	GLU	-1	-0.824	-0.903	37.338	0.046	0.046	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.924	-0.978	40.724	0.030	0.030	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.045	-0.013	42.475	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	ILE	0	-0.016	-0.002	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.011	0.015	39.145	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.010	-0.005	39.556	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.026	0.014	41.263	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.005	-0.008	34.111	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.006	-0.017	35.709	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.875	-0.930	37.212	0.023	0.023	0.000	0.000	0.000	0.000
282	A	287	ARG	1	0.857	0.913	39.304	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	288	PHE	0	-0.003	-0.002	30.052	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.008	0.001	34.010	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.000	0.003	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.023	-0.019	36.013	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	292	ALA	0	0.012	-0.004	31.072	0.001	0.001	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.044	-0.019	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.044	-0.016	34.350	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	295	LEU	0	-0.086	-0.023	29.888	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.946	0.982	32.605	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.024	-0.011	25.009	0.003	0.003	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.021	0.009	28.156	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.850	-0.929	27.617	0.015	0.015	0.000	0.000	0.000	0.000
295	A	300	PRO	0	0.019	0.016	24.291	0.005	0.005	0.000	0.000	0.000	0.000
296	A	301	LEU	0	-0.046	-0.032	27.294	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	VAL	0	-0.024	0.006	29.628	0.001	0.001	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.993	-1.018	32.027	0.060	0.060	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.928	-0.959	33.668	0.028	0.028	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.059	-0.028	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.860	-0.928	30.394	0.058	0.058	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.072	-0.034	25.786	0.014	0.014	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.024	0.006	24.254	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	309	PRO	0	-0.066	-0.022	20.594	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.021	-0.014	16.099	0.012	0.012	0.000	0.000	0.000	0.000
306	A	311	ALA	0	-0.021	-0.003	14.945	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.819	0.905	7.815	0.218	0.218	0.000	0.000	0.000	0.000
308	A	313	PHE	0	0.039	0.014	13.265	0.006	0.006	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.762	-0.882	7.798	-0.381	-0.381	0.000	0.000	0.000	0.000
310	A	315	LEU	0	-0.004	-0.002	9.365	0.068	0.068	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.906	0.968	12.452	0.133	0.133	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.915	-0.963	13.442	-0.287	-0.287	0.000	0.000	0.000	0.000
313	A	318	GLU	-1	-0.943	-0.975	11.655	0.237	0.237	0.000	0.000	0.000	0.000
314	A	319	LEU	0	0.007	0.011	14.101	0.018	0.018	0.000	0.000	0.000	0.000
315	A	320	HIS	0	0.021	0.024	17.121	0.008	0.008	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.019	-0.003	14.986	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	322	GLN	0	0.001	-0.009	16.479	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.008	0.007	19.404	0.008	0.008	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.041	-0.036	20.859	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.003	0.007	21.009	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.037	0.009	22.999	0.009	0.009	0.000	0.000	0.000	0.000
322	A	327	VAL	0	-0.033	-0.013	25.218	0.002	0.002	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.054	-0.024	25.855	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.815	-0.899	24.070	0.013	0.013	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.011	0.003	28.499	0.004	0.004	0.000	0.000	0.000	0.000
326	A	331	ALA	0	-0.022	-0.001	28.455	0.004	0.004	0.000	0.000	0.000	0.000
327	A	332	ARG	1	0.963	0.977	30.424	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.020	-0.014	27.913	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	LEU	0	-0.048	-0.026	31.213	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	335	LEU	0	-0.010	-0.006	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.019	0.016	28.352	0.004	0.004	0.000	0.000	0.000	0.000
332	A	337	GLY	0	0.019	0.000	25.267	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.965	-0.978	24.980	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	339	LYS	1	0.841	0.919	17.965	0.186	0.186	0.000	0.000	0.000	0.000
335	A	340	ILE	0	0.000	0.003	23.213	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	ALA	0	0.002	0.000	24.406	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.018	-0.003	25.322	0.013	0.013	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.950	-0.983	22.956	-0.146	-0.146	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.008	0.029	21.526	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	345	ASN	0	-0.079	-0.068	15.922	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	346	TYR	0	0.012	0.001	19.882	0.021	0.021	0.000	0.000	0.000	0.000
342	A	347	TYR	0	0.000	-0.031	20.663	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	348	ALA	0	0.044	0.030	22.784	0.014	0.014	0.000	0.000	0.000	0.000
344	A	349	ALA	0	0.025	0.024	25.414	0.007	0.007	0.000	0.000	0.000	0.000
345	A	350	THR	0	-0.016	-0.022	25.348	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	351	VAL	0	-0.001	0.002	27.439	0.013	0.013	0.000	0.000	0.000	0.000
347	A	352	LEU	0	-0.010	0.005	25.040	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.012	-0.003	29.442	0.009	0.009	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.894	-0.948	32.083	0.017	0.017	0.000	0.000	0.000	0.000
350	A	355	VAL	0	-0.018	-0.008	27.737	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	356	THR	0	-0.001	-0.060	30.436	0.004	0.004	0.000	0.000	0.000	0.000
352	A	357	PRO	0	0.015	-0.019	28.961	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.883	-0.884	27.463	0.042	0.042	0.000	0.000	0.000	0.000
354	A	359	MET	0	0.007	0.058	26.171	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.062	-0.063	19.913	0.018	0.018	0.000	0.000	0.000	0.000
356	A	361	ALA	0	-0.050	-0.034	21.865	0.021	0.021	0.000	0.000	0.000	0.000
357	A	362	PHE	0	-0.036	0.003	23.692	0.014	0.014	0.000	0.000	0.000	0.000
358	A	363	ARG	1	0.770	0.849	22.160	-0.080	-0.080	0.000	0.000	0.000	0.000
359	A	364	GLN	0	-0.003	0.013	16.952	0.038	0.038	0.000	0.000	0.000	0.000
360	A	365	GLU	-1	-0.842	-0.933	16.196	0.409	0.409	0.000	0.000	0.000	0.000
361	A	366	LEU	0	0.044	0.033	17.171	0.006	0.006	0.000	0.000	0.000	0.000
362	A	367	PHE	0	-0.014	-0.022	15.252	0.008	0.008	0.000	0.000	0.000	0.000
363	A	368	GLY	0	0.047	0.013	17.096	0.003	0.003	0.000	0.000	0.000	0.000
364	A	369	PRO	0	-0.034	0.000	19.767	0.006	0.006	0.000	0.000	0.000	0.000
365	A	370	VAL	0	0.050	0.012	21.887	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	371	ALA	0	-0.005	0.003	24.349	0.018	0.018	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.027	0.028	26.068	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	373	ILE	0	-0.024	-0.013	27.985	0.007	0.007	0.000	0.000	0.000	0.000
369	A	374	THR	0	-0.026	-0.020	31.036	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.023	0.008	33.211	0.003	0.003	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.049	-0.023	36.963	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	LYS	1	0.959	0.960	38.373	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	378	ASP	-1	-0.836	-0.923	41.266	0.047	0.047	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.080	0.025	40.688	0.003	0.003	0.000	0.000	0.000	0.000
375	A	380	ALA	0	-0.024	-0.005	39.766	0.005	0.005	0.000	0.000	0.000	0.000
376	A	381	HIS	0	0.007	0.021	36.498	0.003	0.003	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.051	0.015	36.299	0.004	0.004	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.011	-0.002	34.871	0.006	0.006	0.000	0.000	0.000	0.000
379	A	384	ALA	0	-0.023	-0.009	34.290	0.007	0.007	0.000	0.000	0.000	0.000
380	A	385	LEU	0	-0.011	-0.009	32.358	0.005	0.005	0.000	0.000	0.000	0.000
381	A	386	ALA	0	0.002	0.003	30.522	0.008	0.008	0.000	0.000	0.000	0.000
382	A	387	ASN	0	0.015	0.000	29.356	0.020	0.020	0.000	0.000	0.000	0.000
383	A	388	ASP	-1	-0.857	-0.889	28.984	0.101	0.101	0.000	0.000	0.000	0.000
384	A	389	SER	0	0.027	0.008	24.391	0.005	0.005	0.000	0.000	0.000	0.000
385	A	390	GLU	-1	-0.888	-0.945	18.864	0.231	0.231	0.000	0.000	0.000	0.000
386	A	391	PHE	0	-0.043	-0.037	17.320	0.037	0.037	0.000	0.000	0.000	0.000
387	A	392	GLY	0	0.059	0.011	22.566	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.034	-0.011	21.249	0.003	0.003	0.000	0.000	0.000	0.000
389	A	394	SER	0	-0.059	-0.025	24.741	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.041	0.017	27.815	0.000	0.000	0.000	0.000	0.000	0.000
391	A	396	THR	0	-0.044	-0.009	30.465	0.000	0.000	0.000	0.000	0.000	0.000
392	A	397	ILE	0	0.013	0.013	33.396	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	398	PHE	0	-0.010	-0.013	36.116	0.000	0.000	0.000	0.000	0.000	0.000
394	A	399	THR	0	-0.053	-0.069	39.480	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	400	ALA	0	-0.001	0.018	42.978	0.002	0.002	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.851	-0.919	45.889	0.054	0.054	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.908	-0.966	45.197	0.065	0.065	0.000	0.000	0.000	0.000
398	A	403	THR	0	-0.068	-0.029	45.087	0.003	0.003	0.000	0.000	0.000	0.000
399	A	404	LEU	0	0.039	0.027	43.062	0.003	0.003	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.005	-0.002	40.987	0.004	0.004	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.013	-0.004	40.323	0.006	0.006	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.942	-0.977	41.110	0.067	0.067	0.000	0.000	0.000	0.000
403	A	408	MET	0	-0.078	-0.049	37.939	0.002	0.002	0.000	0.000	0.000	0.000
404	A	409	ALA	0	-0.001	-0.008	36.484	0.006	0.006	0.000	0.000	0.000	0.000
405	A	410	ALA	0	-0.033	-0.007	36.078	0.007	0.007	0.000	0.000	0.000	0.000
406	A	411	ARG	1	0.921	0.962	37.025	-0.075	-0.075	0.000	0.000	0.000	0.000
407	A	412	LEU	0	0.005	0.018	32.310	0.001	0.001	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.900	-0.946	29.691	0.133	0.133	0.000	0.000	0.000	0.000
409	A	414	CYS	0	-0.109	-0.059	27.947	0.012	0.012	0.000	0.000	0.000	0.000
410	A	415	GLY	0	-0.026	-0.004	27.723	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	416	GLY	0	0.001	0.004	29.052	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	417	VAL	0	0.010	-0.001	30.793	0.001	0.001	0.000	0.000	0.000	0.000
413	A	418	PHE	0	-0.042	-0.020	30.665	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	419	ILE	0	0.058	0.021	35.022	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	420	ASN	0	-0.007	-0.009	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	421	GLY	0	0.023	0.005	37.421	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	422	TYR	0	-0.031	-0.010	33.448	0.001	0.001	0.000	0.000	0.000	0.000
418	A	423	SER	0	0.023	0.024	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	424	ALA	0	-0.026	-0.015	28.830	0.002	0.002	0.000	0.000	0.000	0.000
420	A	425	SER	0	-0.015	0.005	26.126	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.760	-0.882	28.582	0.124	0.124	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.039	0.010	30.956	0.005	0.005	0.000	0.000	0.000	0.000
423	A	428	ARG	1	0.828	0.893	31.905	-0.114	-0.114	0.000	0.000	0.000	0.000
424	A	429	VAL	0	-0.021	-0.006	31.798	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	430	ALA	0	-0.024	-0.002	30.325	0.009	0.009	0.000	0.000	0.000	0.000
426	A	431	PHE	0	-0.021	-0.011	22.324	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	432	GLY	0	0.133	0.071	23.937	0.014	0.014	0.000	0.000	0.000	0.000
428	A	433	GLY	0	-0.012	-0.010	23.573	-0.025	-0.025	0.000	0.000	0.000	0.000
429	A	434	VAL	0	-0.028	0.001	24.935	0.003	0.003	0.000	0.000	0.000	0.000
430	A	435	LYS	1	0.886	0.944	23.462	-0.146	-0.146	0.000	0.000	0.000	0.000
431	A	436	LYS	1	0.879	0.933	17.596	-0.241	-0.241	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.011	-0.015	18.245	0.040	0.040	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.064	-0.008	19.518	0.038	0.038	0.000	0.000	0.000	0.000
434	A	439	PHE	0	-0.030	-0.017	20.104	-0.038	-0.038	0.000	0.000	0.000	0.000
435	A	440	GLY	0	0.035	0.027	22.366	0.029	0.029	0.000	0.000	0.000	0.000
436	A	441	ARG	1	0.801	0.900	24.945	-0.233	-0.233	0.000	0.000	0.000	0.000
437	A	442	GLU	-1	-0.844	-0.942	22.142	0.358	0.358	0.000	0.000	0.000	0.000
438	A	443	LEU	0	-0.035	-0.022	26.291	-0.016	-0.016	0.000	0.000	0.000	0.000
439	A	444	SER	0	0.038	0.038	29.129	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	445	HIS	0	0.023	-0.006	32.077	0.011	0.011	0.000	0.000	0.000	0.000
441	A	446	PHE	0	0.004	0.008	30.036	0.001	0.001	0.000	0.000	0.000	0.000
442	A	447	GLY	0	0.065	0.020	27.256	0.010	0.010	0.000	0.000	0.000	0.000
443	A	448	LEU	0	-0.094	-0.025	27.729	0.008	0.008	0.000	0.000	0.000	0.000
444	A	449	HIS	1	0.868	0.895	30.329	-0.149	-0.149	0.000	0.000	0.000	0.000
445	A	450	GLU	-1	-0.827	-0.895	25.913	0.247	0.247	0.000	0.000	0.000	0.000
446	A	451	PHE	0	0.014	-0.010	21.814	0.006	0.006	0.000	0.000	0.000	0.000
447	A	452	CYS	0	-0.018	0.011	27.276	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	453	ASN	0	-0.033	-0.013	30.762	0.004	0.004	0.000	0.000	0.000	0.000
449	A	454	VAL	0	0.014	0.008	32.586	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	455	GLN	0	0.030	0.014	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	456	THR	0	0.021	0.015	38.212	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	457	VAL	0	-0.030	-0.012	41.687	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	458	TRP	0	0.043	-0.002	44.389	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	459	LYS	1	0.907	0.956	47.707	-0.064	-0.064	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.018	-0.017	50.919	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.957	1.001	49.504	-0.065	-0.065	0.000	0.000	0.000	0.000
457	A	462	VAL	0	0.000	0.006	52.827	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)