FMO DATABASE

FMODB ID: LZK99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7918061.912852
FMO2-HF: Nuclear repulsion	7746998.131553
FMO2-HF: Total energy	-171063.781299
FMO2-MP2: Total energy	-171558.499662

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.
-11.139	-7.922	3.743	-3.259	-3.702	0.013

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 : 0.035 / q_NPA : 0.027

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	0.020	0.004	3.889	-0.197	1.686	-0.015	-1.010	-0.858	0.005
4	A	9	ALA	0	-0.010	0.010	6.729	0.028	0.028	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.006	-0.010	8.974	0.125	0.125	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.013	-0.019	11.721	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.011	-0.006	13.964	0.031	0.031	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.057	0.036	16.418	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.006	0.023	17.386	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.018	0.003	19.188	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.011	-0.021	22.346	0.005	0.005	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.053	0.043	19.492	0.009	0.009	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.064	-0.021	19.244	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.016	-0.024	16.491	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.073	-0.019	17.671	0.045	0.045	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.009	-0.014	17.028	0.043	0.043	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.014	0.009	13.646	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	23	MET	0	-0.036	-0.006	12.754	0.057	0.057	0.000	0.000	0.000	0.000
19	A	24	PRO	0	0.034	0.011	11.760	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	25	TRP	0	-0.014	-0.003	5.047	0.233	0.233	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.029	-0.006	10.738	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	27	ASN	0	-0.001	-0.023	13.096	0.095	0.095	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.050	0.017	15.491	0.016	0.016	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.035	0.010	17.052	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.837	-0.900	16.665	0.166	0.166	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.000	0.001	12.459	0.000	0.000	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.805	-0.862	16.763	0.256	0.256	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.017	-0.008	20.258	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.002	-0.005	18.038	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.011	0.009	17.652	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.014	-0.001	20.925	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.009	0.001	23.510	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.028	0.017	22.048	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.023	0.013	24.110	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.061	-0.043	26.274	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.011	0.021	27.601	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.068	0.046	27.247	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.896	0.941	29.082	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.881	0.923	30.988	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	45	TRP	0	0.037	0.010	29.877	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.928	0.994	32.060	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.055	-0.015	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.038	-0.018	34.891	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.034	0.011	37.600	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.066	0.023	35.812	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.020	0.009	37.381	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.019	0.022	36.327	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.810	0.920	32.365	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.016	0.003	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.056	-0.033	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.019	-0.008	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.035	-0.007	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.878	0.935	32.764	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.809	-0.888	34.409	0.026	0.026	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.018	-0.019	28.269	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.031	0.016	31.046	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.046	-0.018	32.750	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.048	0.023	31.160	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.013	-0.023	26.951	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.773	0.858	30.162	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.016	0.002	33.290	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	67	HIS	1	0.773	0.855	28.950	0.016	0.016	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.025	0.017	29.235	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.730	-0.832	29.114	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.817	-0.890	26.805	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	71	MET	0	0.030	0.002	21.604	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.016	-0.005	24.290	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.025	-0.016	25.112	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	74	CYS	0	-0.108	-0.051	20.281	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.010	0.003	20.426	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	76	THR	0	0.002	-0.020	20.610	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.891	0.964	21.373	0.126	0.126	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.741	-0.852	16.574	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.089	-0.026	16.103	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.054	0.018	17.654	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.806	0.888	20.248	0.158	0.158	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.052	0.032	22.704	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.023	0.013	26.512	0.011	0.011	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.831	0.910	28.279	0.092	0.092	0.000	0.000	0.000	0.000
80	A	85	GLN	0	-0.010	-0.020	25.877	0.005	0.005	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.008	0.017	24.730	0.006	0.006	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.857	0.884	25.858	0.091	0.091	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.006	0.024	28.516	0.011	0.011	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.720	-0.852	21.493	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.004	0.008	26.160	0.014	0.014	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.032	-0.024	27.705	0.011	0.011	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.829	0.921	26.148	0.028	0.028	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.009	-0.030	25.492	0.011	0.011	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.014	0.015	27.642	0.010	0.010	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.007	0.002	30.813	0.006	0.006	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.030	-0.005	26.355	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.027	-0.013	29.229	0.009	0.009	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.758	-0.870	31.284	0.016	0.016	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.024	0.013	32.848	0.003	0.003	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.010	-0.048	28.660	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.004	0.001	33.581	0.004	0.004	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.882	-0.915	36.055	0.019	0.019	0.000	0.000	0.000	0.000
98	A	103	HIS	1	0.796	0.880	36.670	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.026	0.006	34.770	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.005	-0.015	35.581	0.004	0.004	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.003	0.012	38.373	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.049	-0.004	34.122	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.007	-0.009	33.352	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.045	-0.005	37.423	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.013	0.003	40.266	0.003	0.003	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.849	-0.895	39.046	0.065	0.065	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.003	-0.012	43.266	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.019	-0.030	44.476	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.015	-0.003	47.090	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.044	-0.006	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.877	-0.943	50.969	0.040	0.040	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.014	-0.015	54.093	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	GLN	0	0.066	0.042	51.690	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.026	-0.009	51.271	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.010	-0.011	46.509	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.003	0.023	44.131	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.019	0.007	38.582	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.806	-0.884	39.424	0.068	0.068	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.052	-0.052	33.971	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.751	0.856	34.259	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.015	0.016	30.015	0.005	0.005	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.029	-0.014	25.655	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.006	-0.021	26.401	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.032	-0.002	21.129	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.020	-0.002	20.054	0.019	0.019	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.011	0.009	13.900	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.019	0.004	16.172	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.007	0.000	9.510	0.047	0.047	0.000	0.000	0.000	0.000
129	A	134	MET	0	0.020	0.024	12.200	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.002	0.008	11.327	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	136	TRP	0	0.045	0.000	10.153	0.061	0.061	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.009	-0.009	13.586	0.036	0.036	0.000	0.000	0.000	0.000
133	A	138	PHE	0	0.019	-0.002	16.165	0.011	0.011	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.015	0.013	16.825	0.032	0.032	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.034	0.031	18.017	0.026	0.026	0.000	0.000	0.000	0.000
136	A	141	TRP	0	0.043	0.002	21.289	0.024	0.024	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.017	-0.010	16.965	0.031	0.031	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.014	0.011	17.486	0.026	0.026	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.024	-0.004	19.650	0.023	0.023	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.774	0.852	20.921	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.060	0.058	21.592	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.041	-0.036	22.200	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.004	0.001	23.695	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.003	0.007	25.762	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.000	0.012	22.017	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.005	0.000	25.273	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.004	0.016	28.175	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.059	0.018	29.358	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.042	-0.018	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.058	-0.042	25.939	0.011	0.011	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.005	-0.025	24.335	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.051	-0.023	19.053	0.024	0.024	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.011	-0.002	16.928	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.005	-0.003	15.022	0.044	0.044	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.878	0.955	7.121	-0.518	-0.518	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.017	-0.014	11.763	0.025	0.025	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.037	0.016	9.263	0.051	0.051	0.000	0.000	0.000	0.000
158	A	163	PRO	0	-0.012	-0.019	5.720	0.021	0.021	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.019	0.012	9.020	-0.194	-0.194	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.011	0.004	11.585	0.029	0.029	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.000	0.001	12.150	0.081	0.081	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.025	0.013	14.719	0.047	0.047	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.041	-0.035	17.625	0.031	0.031	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.004	0.003	15.455	0.028	0.028	0.000	0.000	0.000	0.000
165	A	170	GLN	0	-0.039	-0.020	16.935	0.027	0.027	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.054	-0.006	19.913	0.010	0.010	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.039	0.015	19.529	0.008	0.008	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.018	-0.005	20.996	0.011	0.011	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.872	0.933	22.940	0.041	0.041	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.009	0.017	25.605	0.003	0.003	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.015	0.000	24.224	0.003	0.003	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.011	0.002	27.001	0.005	0.005	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.876	-0.914	28.654	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.040	-0.014	30.643	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.013	0.018	32.096	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.054	-0.044	27.260	0.006	0.006	0.000	0.000	0.000	0.000
177	A	182	PRO	0	-0.039	-0.012	29.492	0.003	0.003	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.039	0.009	27.792	0.008	0.008	0.000	0.000	0.000	0.000
179	A	184	GLY	0	0.016	0.010	24.955	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.042	0.000	25.367	0.016	0.016	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.075	0.023	19.825	0.014	0.014	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.007	-0.002	21.031	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	188	TRP	0	-0.026	-0.014	12.402	0.015	0.015	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.051	0.022	13.477	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	190	ASN	0	-0.021	-0.014	9.972	0.085	0.085	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.014	0.015	10.226	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	192	ASN	0	0.000	-0.015	5.626	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.001	-0.031	2.246	-10.433	-9.099	3.758	-2.249	-2.844	0.008
189	A	194	GLU	-1	-0.822	-0.888	5.836	0.832	0.832	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.058	0.022	8.698	-0.250	-0.250	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.038	-0.026	8.503	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	197	SER	0	0.008	-0.018	10.095	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.026	0.000	11.954	-0.145	-0.145	0.000	0.000	0.000	0.000
194	A	199	MET	0	-0.035	-0.022	12.449	-0.132	-0.132	0.000	0.000	0.000	0.000
195	A	200	ILE	0	0.016	0.011	12.193	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.017	-0.011	15.250	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.781	-0.858	18.158	0.277	0.277	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.011	-0.017	20.179	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.673	0.775	21.553	-0.311	-0.311	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.053	-0.010	17.936	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.021	0.013	21.312	0.010	0.010	0.000	0.000	0.000	0.000
202	A	207	ALA	0	-0.010	-0.010	21.247	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.013	-0.016	14.980	0.014	0.014	0.000	0.000	0.000	0.000
204	A	209	THR	0	-0.012	-0.001	17.415	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.012	0.001	11.884	0.055	0.055	0.000	0.000	0.000	0.000
206	A	211	THR	0	0.022	0.014	13.787	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	212	GLY	0	-0.010	-0.013	10.946	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.036	0.023	8.101	0.078	0.078	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.083	0.029	10.903	0.120	0.120	0.000	0.000	0.000	0.000
210	A	215	ARG	1	0.813	0.885	8.041	0.597	0.597	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.004	0.007	7.043	0.272	0.272	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.066	0.021	8.298	0.159	0.159	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.000	0.003	12.081	0.034	0.034	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.001	0.005	8.499	0.016	0.016	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.003	0.008	8.925	0.079	0.079	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.056	0.019	11.780	-0.073	-0.073	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.022	-0.006	14.139	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	223	GLN	0	-0.014	0.004	10.066	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.025	0.008	15.368	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.023	0.019	17.593	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.026	-0.018	18.348	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	227	ALA	0	-0.034	-0.013	19.046	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.051	-0.021	20.886	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.775	0.899	19.943	-0.428	-0.428	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.820	0.888	20.936	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.013	-0.006	17.346	0.051	0.051	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.005	0.010	19.106	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.062	-0.027	14.828	0.041	0.041	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.798	-0.891	16.576	0.055	0.055	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.042	-0.020	13.151	0.004	0.004	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.082	0.035	15.163	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.024	0.005	16.406	0.038	0.038	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.004	-0.019	19.886	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.783	-0.894	22.293	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.025	0.007	25.230	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	PHE	0	-0.011	-0.023	28.710	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.022	0.009	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	VAL	0	-0.030	-0.017	34.860	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.027	0.011	37.964	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	ASN	0	-0.003	-0.032	41.422	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.798	-0.865	44.613	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.005	0.008	41.424	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.856	-0.925	42.892	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.011	-0.003	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.811	-0.892	40.420	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.029	-0.016	39.139	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.038	0.022	37.406	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.002	-0.002	35.862	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	254	LYS	1	0.835	0.915	35.117	0.055	0.055	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.005	-0.004	33.802	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.002	0.017	31.739	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.006	-0.004	30.317	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.018	-0.013	29.632	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.029	0.012	28.312	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.785	0.893	20.917	0.164	0.164	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.001	-0.015	24.683	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	262	GLN	0	-0.026	0.000	24.177	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	ASN	0	-0.029	-0.032	19.059	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	264	THR	0	0.013	0.010	21.005	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.073	0.041	21.529	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.049	-0.004	17.023	-0.054	-0.054	0.000	0.000	0.000	0.000
262	A	267	VAL	0	-0.012	-0.016	18.380	0.011	0.011	0.000	0.000	0.000	0.000
263	A	268	CYS	0	-0.029	0.008	16.603	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	269	ALA	0	0.033	0.011	18.992	0.001	0.001	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.066	-0.016	21.983	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	-0.015	-0.007	23.805	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.734	0.865	19.356	0.117	0.117	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.818	0.918	25.001	0.042	0.042	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.002	0.000	27.774	0.010	0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.024	0.000	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.010	0.003	33.730	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	GLU	-1	-0.785	-0.898	37.221	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.940	-0.982	40.647	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.036	-0.004	42.533	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	ILE	0	-0.031	-0.017	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.004	0.002	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.033	-0.016	39.228	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.045	0.016	40.884	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	284	PHE	0	-0.015	-0.010	33.793	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	THR	0	0.015	-0.013	35.678	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.865	-0.918	37.200	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	287	ARG	1	0.876	0.928	39.244	0.046	0.046	0.000	0.000	0.000	0.000
283	A	288	PHE	0	0.000	0.003	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.014	0.003	34.235	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.007	-0.004	35.452	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.031	-0.021	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	292	ALA	0	0.008	-0.007	31.113	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.037	-0.025	32.215	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.048	-0.014	34.560	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	295	LEU	0	-0.078	-0.018	29.450	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.842	0.917	32.202	0.089	0.089	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.026	-0.017	26.063	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.045	0.021	28.441	0.004	0.004	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.812	-0.895	27.538	-0.170	-0.170	0.000	0.000	0.000	0.000
295	A	300	PRO	0	-0.003	0.016	24.004	0.013	0.013	0.000	0.000	0.000	0.000
296	A	301	LEU	0	-0.025	-0.018	27.020	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	VAL	0	-0.038	-0.008	29.379	0.014	0.014	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.852	-0.941	31.599	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.866	-0.916	33.248	-0.092	-0.092	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.021	-0.008	29.350	0.003	0.003	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.836	-0.914	29.747	-0.106	-0.106	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.053	-0.022	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.035	0.016	23.968	0.006	0.006	0.000	0.000	0.000	0.000
304	A	309	PRO	0	-0.067	-0.022	20.358	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.019	-0.007	16.102	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	ALA	0	-0.013	-0.006	14.556	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.757	0.840	7.071	1.761	1.761	0.000	0.000	0.000	0.000
308	A	313	PHE	0	0.054	0.025	13.542	0.026	0.026	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.761	-0.853	8.473	-1.755	-1.755	0.000	0.000	0.000	0.000
310	A	315	LEU	0	0.005	-0.003	9.420	0.091	0.091	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.852	0.938	12.849	0.504	0.504	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.845	-0.917	14.479	-0.490	-0.490	0.000	0.000	0.000	0.000
313	A	318	GLU	-1	-0.826	-0.896	11.252	-0.675	-0.675	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.005	0.007	14.585	0.075	0.075	0.000	0.000	0.000	0.000
315	A	320	HIS	0	0.021	0.019	17.528	0.046	0.046	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.014	-0.009	15.596	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	322	GLN	0	-0.019	-0.025	16.912	0.030	0.030	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.000	0.019	19.841	0.038	0.038	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.009	-0.019	21.857	0.000	0.000	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.014	0.005	21.373	0.018	0.018	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.033	-0.009	23.364	0.024	0.024	0.000	0.000	0.000	0.000
322	A	327	VAL	0	-0.036	-0.014	25.552	0.015	0.015	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.062	-0.027	26.344	0.011	0.011	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.800	-0.872	24.053	-0.138	-0.138	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.001	0.003	28.708	0.012	0.012	0.000	0.000	0.000	0.000
326	A	331	ALA	0	-0.035	-0.012	28.737	0.006	0.006	0.000	0.000	0.000	0.000
327	A	332	ARG	1	0.884	0.934	30.721	0.071	0.071	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.025	-0.013	28.511	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	LEU	0	-0.046	-0.024	31.687	0.007	0.007	0.000	0.000	0.000	0.000
330	A	335	LEU	0	-0.003	0.001	31.338	0.005	0.005	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.018	0.009	28.594	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	337	GLY	0	0.016	0.001	26.009	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.968	-0.983	25.601	-0.204	-0.204	0.000	0.000	0.000	0.000
334	A	339	LYS	1	0.812	0.895	18.557	0.447	0.447	0.000	0.000	0.000	0.000
335	A	340	ILE	0	0.008	0.004	23.699	0.013	0.013	0.000	0.000	0.000	0.000
336	A	341	ALA	0	0.006	0.003	24.841	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.014	-0.003	25.557	0.020	0.020	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.920	-0.959	22.993	-0.284	-0.284	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.001	0.017	21.649	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	345	ASN	0	-0.062	-0.070	16.340	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	346	TYR	0	-0.017	-0.027	20.103	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	347	TYR	0	0.001	-0.013	20.996	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	348	ALA	0	0.039	0.033	23.115	0.015	0.015	0.000	0.000	0.000	0.000
344	A	349	ALA	0	0.030	0.029	25.741	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	350	THR	0	-0.020	-0.025	25.527	0.005	0.005	0.000	0.000	0.000	0.000
346	A	351	VAL	0	-0.016	-0.004	27.636	0.004	0.004	0.000	0.000	0.000	0.000
347	A	352	LEU	0	0.005	0.014	25.472	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.019	-0.006	29.619	0.006	0.006	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.842	-0.926	32.587	-0.077	-0.077	0.000	0.000	0.000	0.000
350	A	355	VAL	0	-0.015	0.002	27.951	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	356	THR	0	0.024	-0.018	31.179	0.006	0.006	0.000	0.000	0.000	0.000
352	A	357	PRO	0	0.026	-0.007	29.465	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.886	-0.915	27.859	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	359	MET	0	0.007	0.058	26.347	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.045	-0.067	20.384	0.001	0.001	0.000	0.000	0.000	0.000
356	A	361	ALA	0	-0.061	-0.040	22.174	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	362	PHE	0	-0.024	-0.001	24.165	0.006	0.006	0.000	0.000	0.000	0.000
358	A	363	ARG	1	0.746	0.829	22.287	0.053	0.053	0.000	0.000	0.000	0.000
359	A	364	GLN	0	-0.012	0.008	17.156	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	365	GLU	-1	-0.810	-0.887	15.793	-0.127	-0.127	0.000	0.000	0.000	0.000
361	A	366	LEU	0	0.059	0.043	17.464	-0.040	-0.040	0.000	0.000	0.000	0.000
362	A	367	PHE	0	-0.016	-0.021	15.156	0.014	0.014	0.000	0.000	0.000	0.000
363	A	368	GLY	0	0.048	0.004	17.088	-0.044	-0.044	0.000	0.000	0.000	0.000
364	A	369	PRO	0	-0.018	0.019	19.736	0.026	0.026	0.000	0.000	0.000	0.000
365	A	370	VAL	0	0.028	-0.004	22.055	0.008	0.008	0.000	0.000	0.000	0.000
366	A	371	ALA	0	-0.006	0.004	24.232	0.005	0.005	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.033	0.026	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	373	ILE	0	-0.033	-0.010	27.996	0.008	0.008	0.000	0.000	0.000	0.000
369	A	374	THR	0	-0.024	-0.027	31.316	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.019	0.010	33.422	0.004	0.004	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.010	-0.004	36.711	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	LYS	1	0.900	0.931	38.353	0.019	0.019	0.000	0.000	0.000	0.000
373	A	378	ASP	-1	-0.825	-0.906	41.059	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.094	0.034	40.246	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	380	ALA	0	-0.028	-0.004	39.326	0.002	0.002	0.000	0.000	0.000	0.000
376	A	381	HIS	0	0.000	0.002	36.711	0.001	0.001	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.043	0.009	35.967	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	383	LEU	0	0.008	0.004	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	ALA	0	-0.026	-0.010	33.859	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	LEU	0	-0.005	-0.004	32.196	0.000	0.000	0.000	0.000	0.000	0.000
381	A	386	ALA	0	-0.014	-0.009	30.304	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	387	ASN	0	-0.002	-0.013	28.845	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	388	ASP	-1	-0.847	-0.879	28.534	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	389	SER	0	0.028	0.001	23.750	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	390	GLU	-1	-0.823	-0.899	18.477	0.018	0.018	0.000	0.000	0.000	0.000
386	A	391	PHE	0	-0.051	-0.034	16.728	0.020	0.020	0.000	0.000	0.000	0.000
387	A	392	GLY	0	0.095	0.031	21.829	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.043	-0.019	20.002	0.015	0.015	0.000	0.000	0.000	0.000
389	A	394	SER	0	-0.071	-0.038	23.406	0.008	0.008	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.046	0.026	26.755	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	396	THR	0	-0.081	-0.044	29.486	0.000	0.000	0.000	0.000	0.000	0.000
392	A	397	ILE	0	0.027	0.028	32.504	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	398	PHE	0	0.002	0.006	35.450	0.001	0.001	0.000	0.000	0.000	0.000
394	A	399	THR	0	-0.054	-0.059	38.907	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	400	ALA	0	-0.006	0.004	42.488	0.001	0.001	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.826	-0.892	45.761	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.891	-0.958	43.971	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	403	THR	0	-0.077	-0.049	43.940	0.003	0.003	0.000	0.000	0.000	0.000
399	A	404	LEU	0	0.010	0.014	42.425	0.002	0.002	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.017	0.003	40.247	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.007	-0.003	39.408	0.002	0.002	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.968	-0.986	40.138	0.008	0.008	0.000	0.000	0.000	0.000
403	A	408	MET	0	-0.069	-0.040	37.461	0.002	0.002	0.000	0.000	0.000	0.000
404	A	409	ALA	0	0.014	-0.001	35.617	0.001	0.001	0.000	0.000	0.000	0.000
405	A	410	ALA	0	-0.058	-0.022	35.353	0.004	0.004	0.000	0.000	0.000	0.000
406	A	411	ARG	1	0.897	0.950	36.133	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	412	LEU	0	0.029	0.029	31.515	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.884	-0.928	28.744	0.029	0.029	0.000	0.000	0.000	0.000
409	A	414	CYS	0	-0.107	-0.051	26.855	0.001	0.001	0.000	0.000	0.000	0.000
410	A	415	GLY	0	-0.007	-0.004	26.431	0.006	0.006	0.000	0.000	0.000	0.000
411	A	416	GLY	0	-0.016	-0.010	27.464	0.004	0.004	0.000	0.000	0.000	0.000
412	A	417	VAL	0	0.016	0.004	29.796	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	418	PHE	0	-0.023	-0.001	29.040	0.002	0.002	0.000	0.000	0.000	0.000
414	A	419	ILE	0	0.048	0.006	33.982	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	420	ASN	0	-0.003	-0.012	37.489	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	421	GLY	0	0.015	0.006	36.642	0.000	0.000	0.000	0.000	0.000	0.000
417	A	422	TYR	0	-0.022	-0.009	32.228	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	423	SER	0	0.021	0.029	27.585	0.004	0.004	0.000	0.000	0.000	0.000
419	A	424	ALA	0	-0.024	-0.016	28.104	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	425	SER	0	0.011	0.006	25.597	0.007	0.007	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.795	-0.864	27.672	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.059	0.022	30.056	0.006	0.006	0.000	0.000	0.000	0.000
423	A	428	ARG	1	0.842	0.887	31.012	0.003	0.003	0.000	0.000	0.000	0.000
424	A	429	VAL	0	-0.009	0.002	30.557	0.003	0.003	0.000	0.000	0.000	0.000
425	A	430	ALA	0	-0.007	-0.001	29.075	0.003	0.003	0.000	0.000	0.000	0.000
426	A	431	PHE	0	-0.011	-0.012	21.522	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	432	GLY	0	0.110	0.041	22.663	0.015	0.015	0.000	0.000	0.000	0.000
428	A	433	GLY	0	-0.006	-0.003	22.259	-0.011	-0.011	0.000	0.000	0.000	0.000
429	A	434	VAL	0	-0.018	0.014	23.343	0.015	0.015	0.000	0.000	0.000	0.000
430	A	435	LYS	1	0.870	0.938	22.486	-0.031	-0.031	0.000	0.000	0.000	0.000
431	A	436	LYS	1	0.807	0.887	16.946	-0.025	-0.025	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.014	-0.023	17.213	0.006	0.006	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.058	-0.011	18.555	0.008	0.008	0.000	0.000	0.000	0.000
434	A	439	PHE	0	-0.027	-0.021	19.162	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	440	GLY	0	0.079	0.043	21.148	0.021	0.021	0.000	0.000	0.000	0.000
436	A	441	ARG	1	0.769	0.885	23.866	-0.094	-0.094	0.000	0.000	0.000	0.000
437	A	442	GLU	-1	-0.752	-0.876	21.348	0.116	0.116	0.000	0.000	0.000	0.000
438	A	443	LEU	0	-0.016	-0.008	25.033	-0.012	-0.012	0.000	0.000	0.000	0.000
439	A	444	SER	0	0.015	0.017	27.981	0.008	0.008	0.000	0.000	0.000	0.000
440	A	445	HIS	0	0.068	0.024	31.207	0.009	0.009	0.000	0.000	0.000	0.000
441	A	446	PHE	0	-0.012	0.009	28.874	0.005	0.005	0.000	0.000	0.000	0.000
442	A	447	GLY	0	0.087	0.034	26.391	0.010	0.010	0.000	0.000	0.000	0.000
443	A	448	LEU	0	-0.083	-0.024	27.066	0.010	0.010	0.000	0.000	0.000	0.000
444	A	449	HIS	1	0.855	0.910	29.806	-0.075	-0.075	0.000	0.000	0.000	0.000
445	A	450	GLU	-1	-0.803	-0.862	25.084	0.153	0.153	0.000	0.000	0.000	0.000
446	A	451	PHE	0	0.008	-0.004	20.993	0.015	0.015	0.000	0.000	0.000	0.000
447	A	452	CYS	0	-0.028	0.005	26.667	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	453	ASN	0	-0.044	-0.018	30.297	0.005	0.005	0.000	0.000	0.000	0.000
449	A	454	VAL	0	0.010	0.002	31.956	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	455	GLN	0	0.044	0.034	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	456	THR	0	0.016	0.005	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	457	VAL	0	-0.035	-0.010	40.945	0.003	0.003	0.000	0.000	0.000	0.000
453	A	458	TRP	0	0.045	-0.003	43.927	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	459	LYS	1	0.875	0.947	47.232	-0.052	-0.052	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.020	-0.032	50.475	0.000	0.000	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.922	0.994	48.557	-0.066	-0.066	0.000	0.000	0.000	0.000
457	A	462	VAL	0	0.001	0.004	52.373	0.001	0.001	0.000	0.000	0.000	0.000

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