FMO DATABASE

FMODB ID: 7G3LK

Calculation Name: 3S6K-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S6K

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	439
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7439978.870655
FMO2-HF: Nuclear repulsion	7272092.623325
FMO2-HF: Total energy	-167886.24733
FMO2-MP2: Total energy	-168384.063753

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
-3.119	-1.658	0.2	-0.727	-0.934	-0.002

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.025

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	11	THR	0	0.089	0.046	3.814	1.039	1.977	-0.007	-0.399	-0.532	-0.001
4	A	12	ARG	1	0.963	0.958	2.679	-4.740	-4.216	0.207	-0.306	-0.425	-0.001
5	A	13	GLN	0	0.004	0.000	4.293	-0.305	-0.306	0.000	-0.022	0.023	0.000
6	A	14	THR	0	0.019	-0.029	5.662	0.144	0.144	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.007	0.057	8.351	0.086	0.086	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.046	-0.011	8.613	0.028	0.028	0.000	0.000	0.000	0.000
9	A	17	ARG	1	0.860	0.952	9.199	0.185	0.185	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.008	-0.004	12.352	0.001	0.001	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.036	0.021	12.154	0.021	0.021	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.025	-0.031	14.228	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.006	0.009	15.988	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.042	-0.013	18.816	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.040	0.010	20.657	0.013	0.013	0.000	0.000	0.000	0.000
16	A	24	SER	0	0.009	-0.021	21.470	0.004	0.004	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.042	0.022	16.756	0.015	0.015	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.978	1.007	16.595	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.895	-0.940	17.519	0.143	0.143	0.000	0.000	0.000	0.000
20	A	28	ILE	0	0.009	0.011	14.894	0.016	0.016	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.040	-0.047	12.336	0.053	0.053	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.033	0.012	11.953	0.091	0.091	0.000	0.000	0.000	0.000
23	A	31	TYR	0	0.020	0.008	13.646	0.053	0.053	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.026	-0.005	9.293	0.047	0.047	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.870	0.916	7.060	-0.966	-0.966	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.889	0.979	10.114	-0.197	-0.197	0.000	0.000	0.000	0.000
27	A	35	PHE	0	0.066	0.036	11.391	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.131	-0.047	6.009	0.321	0.321	0.000	0.000	0.000	0.000
29	A	37	GLN	0	-0.038	-0.013	6.206	0.401	0.401	0.000	0.000	0.000	0.000
30	A	38	LEU	0	0.035	-0.006	7.651	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.804	-0.888	11.306	0.240	0.240	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.010	0.024	11.448	0.034	0.034	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.928	0.933	12.805	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.788	0.905	15.083	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.049	0.032	13.051	0.035	0.035	0.000	0.000	0.000	0.000
36	A	44	ALA	0	-0.064	-0.031	14.868	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.057	0.000	17.857	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.012	0.005	20.347	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.944	0.990	23.017	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.004	0.030	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.070	0.009	28.955	0.003	0.003	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.001	-0.017	32.685	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.013	-0.012	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.002	0.000	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.046	-0.004	30.890	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.873	0.932	33.207	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.924	-0.954	35.936	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.905	-0.954	31.339	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.021	0.003	30.161	0.002	0.002	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.872	-0.934	28.940	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.034	0.017	27.184	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.019	0.015	25.803	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.033	-0.033	24.849	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	SER	0	0.041	0.046	23.479	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.060	-0.049	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	64	LEU	0	-0.047	-0.033	19.776	0.002	0.002	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.009	-0.034	18.990	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	66	PHE	0	0.032	0.011	14.968	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.035	-0.001	14.444	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.036	0.004	13.636	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.962	-0.947	14.798	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.099	-0.046	10.532	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	71	GLY	0	-0.043	-0.035	9.327	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.056	-0.022	9.834	0.071	0.071	0.000	0.000	0.000	0.000
65	A	73	THR	0	0.080	0.018	12.235	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.035	-0.004	15.328	0.022	0.022	0.000	0.000	0.000	0.000
67	A	75	ILE	0	0.005	-0.017	18.525	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.038	-0.016	20.765	0.004	0.004	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.022	0.013	23.868	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	HIS	0	-0.029	-0.024	27.289	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.081	0.017	30.296	0.003	0.003	0.000	0.000	0.000	0.000
72	A	80	ALA	0	-0.061	-0.038	33.963	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.048	0.027	36.275	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	PRO	0	0.023	0.028	38.155	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	GLN	0	0.038	0.002	36.671	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.006	0.031	40.546	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.790	-0.883	42.579	0.010	0.010	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.026	-0.005	44.868	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.962	-0.989	44.761	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.036	-0.017	45.646	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.061	-0.040	48.184	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.009	0.020	50.503	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.012	0.002	52.070	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	GLY	0	0.000	0.007	52.709	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.044	-0.039	52.645	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	GLH	0	-0.013	-0.004	46.499	0.001	0.001	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.946	0.950	51.391	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.031	-0.011	52.542	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.015	-0.015	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.006	0.012	49.714	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.059	0.048	46.393	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.000	0.004	45.834	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.044	-0.019	41.651	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.879	0.914	43.025	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.028	0.010	46.543	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.045	-0.006	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	SER	0	0.079	0.036	48.361	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.116	0.038	49.244	0.000	0.000	0.000	0.000	0.000	0.000
99	A	107	HIS	0	-0.042	0.001	49.468	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.012	-0.018	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	LEU	0	0.066	0.053	44.211	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.036	-0.023	44.322	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.027	-0.001	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	VAL	0	0.059	0.044	41.389	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.937	0.991	40.008	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.885	0.947	39.772	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.070	0.048	40.197	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	PHE	0	0.022	-0.010	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.029	-0.007	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.005	-0.002	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	SER	0	-0.052	-0.025	35.380	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	ASN	0	0.074	0.028	30.211	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.002	-0.002	31.240	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.928	0.970	31.942	0.023	0.023	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.012	-0.002	27.201	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	VAL	0	0.005	-0.004	26.839	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.883	-0.945	27.642	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.022	0.003	29.059	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.007	-0.010	22.673	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.001	-0.001	24.942	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.051	-0.032	26.153	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.061	-0.020	23.587	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.027	0.019	23.141	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.080	-0.026	20.850	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.950	0.969	16.582	0.119	0.119	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.018	0.019	21.702	0.009	0.009	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.024	-0.094	23.061	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.073	0.028	25.734	0.007	0.007	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.063	0.037	26.003	0.000	0.000	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.019	-0.004	29.209	0.004	0.004	0.000	0.000	0.000	0.000
131	A	139	GLY	0	-0.041	-0.020	32.099	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.055	0.030	32.319	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.036	-0.013	28.188	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	PHE	0	0.010	0.008	29.306	0.005	0.005	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.837	-0.891	33.539	0.035	0.035	0.000	0.000	0.000	0.000
136	A	144	ALA	0	-0.068	-0.021	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.934	-0.979	38.689	0.030	0.030	0.000	0.000	0.000	0.000
138	A	146	TYR	0	-0.012	-0.007	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.011	0.013	43.086	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.005	-0.033	45.975	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.958	0.999	49.269	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.864	-0.929	51.366	0.014	0.014	0.000	0.000	0.000	0.000
143	A	151	THR	0	-0.067	-0.037	51.738	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	TYR	0	-0.016	-0.021	48.309	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.024	0.011	49.455	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.043	-0.015	45.759	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	VAL	0	-0.034	-0.021	42.714	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	GLY	0	-0.030	-0.043	41.952	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.908	-0.950	37.313	0.040	0.040	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.006	-0.013	33.326	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.837	0.949	35.167	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.013	0.017	33.311	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.024	-0.015	28.759	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	162	ASN	0	0.013	0.019	29.382	0.008	0.008	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.103	0.028	22.294	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	ALA	0	0.041	0.030	24.602	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	PRO	0	-0.061	-0.034	25.133	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.011	-0.006	22.470	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.956	-0.980	20.516	0.078	0.078	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.000	0.030	20.425	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.074	-0.003	21.073	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.042	0.005	16.283	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	GLN	0	-0.065	-0.033	16.300	0.024	0.024	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.070	-0.018	17.125	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	173	GLY	0	-0.038	-0.017	16.130	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.045	-0.052	16.781	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	175	ILE	0	0.000	0.003	18.890	0.016	0.016	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.028	0.023	19.788	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.037	-0.041	23.246	0.006	0.006	0.000	0.000	0.000	0.000
170	A	178	ILE	0	0.049	0.051	24.728	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.056	-0.038	28.196	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.011	0.016	31.687	0.002	0.002	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.056	-0.048	34.213	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.058	0.007	35.322	0.003	0.003	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.888	-0.973	36.515	0.019	0.019	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.058	-0.042	38.973	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	PRO	0	0.082	0.058	40.089	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.050	-0.019	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	GLY	0	0.028	0.002	41.169	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.011	0.013	42.248	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.014	0.023	39.743	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.009	-0.027	41.268	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.018	-0.017	40.194	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.063	0.052	35.814	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.056	-0.036	37.513	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	194	ALA	0	0.080	0.026	33.460	0.002	0.002	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.978	-0.990	32.493	0.039	0.039	0.000	0.000	0.000	0.000
188	A	196	PHE	0	0.042	0.001	32.663	0.003	0.003	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.060	0.045	31.777	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	ALA	0	-0.031	-0.018	27.856	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.020	-0.001	27.886	0.012	0.012	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.847	-0.937	28.861	0.069	0.069	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.007	0.011	23.932	0.004	0.004	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.011	-0.006	23.349	0.009	0.009	0.000	0.000	0.000	0.000
195	A	203	GLN	0	0.080	0.069	24.035	0.012	0.012	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.865	-0.956	24.791	0.077	0.077	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.077	-0.029	18.666	0.008	0.008	0.000	0.000	0.000	0.000
198	A	206	GLN	0	-0.029	-0.027	20.145	0.039	0.039	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.027	0.021	18.382	0.023	0.023	0.000	0.000	0.000	0.000
200	A	208	TYR	0	0.052	0.036	14.897	0.015	0.015	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.735	0.865	16.475	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	210	ILE	0	0.019	-0.022	18.392	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	211	ILE	0	0.027	0.049	20.877	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.006	-0.027	23.523	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.046	0.028	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.046	-0.030	28.187	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	GLY	0	-0.009	-0.003	31.722	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	THR	0	0.005	0.002	33.872	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	217	GLY	0	-0.001	-0.018	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.024	0.021	31.629	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	LEU	0	-0.051	-0.029	31.818	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.021	-0.010	34.513	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.686	-0.854	37.542	0.028	0.028	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.035	-0.023	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.993	-0.982	41.580	0.019	0.019	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.032	-0.016	40.763	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.859	0.897	36.626	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.051	-0.027	30.614	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	ILE	0	0.038	0.033	33.543	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.962	-0.970	27.551	0.055	0.055	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.092	-0.060	28.672	0.008	0.008	0.000	0.000	0.000	0.000
222	A	230	ILE	0	0.062	0.032	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	231	ASN	0	-0.019	-0.041	28.934	0.011	0.011	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.018	0.006	30.781	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	SER	0	-0.022	-0.003	32.183	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	234	THR	0	0.015	0.011	32.686	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.931	-0.970	33.713	0.051	0.051	0.000	0.000	0.000	0.000
228	A	236	TYR	0	-0.039	-0.013	35.903	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.782	-0.886	37.142	0.048	0.048	0.000	0.000	0.000	0.000
230	A	238	HIS	0	-0.021	0.006	40.320	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.029	-0.051	36.186	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	MET	0	-0.057	-0.017	39.630	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	241	GLN	0	-0.034	-0.029	41.437	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	GLN	0	-0.073	-0.015	41.426	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	243	PRO	0	0.073	0.034	44.024	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	TRP	0	-0.085	0.001	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.020	0.009	39.988	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ASN	0	0.031	-0.011	42.330	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.035	0.026	44.290	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	GLY	0	0.019	-0.003	41.582	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	MET	0	0.004	0.030	36.873	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ARG	1	0.945	0.975	37.980	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	251	VAL	0	0.066	0.041	38.371	0.003	0.003	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.832	0.917	32.146	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.011	0.003	34.030	0.004	0.004	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.868	-0.963	34.179	0.045	0.045	0.000	0.000	0.000	0.000
247	A	255	GLN	0	-0.011	0.008	32.457	0.007	0.007	0.000	0.000	0.000	0.000
248	A	256	ILE	0	-0.046	-0.025	28.816	0.004	0.004	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.910	0.946	29.945	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.948	-0.983	31.596	0.063	0.063	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.013	-0.003	26.187	0.005	0.005	0.000	0.000	0.000	0.000
252	A	260	LEU	0	0.062	0.048	24.507	0.005	0.005	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.886	-0.931	26.959	0.093	0.093	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.717	0.849	27.947	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.078	-0.045	22.090	0.003	0.003	0.000	0.000	0.000	0.000
256	A	264	PRO	0	0.004	0.013	19.503	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	265	LEU	0	0.007	0.004	22.170	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	266	GLU	-1	-0.928	-0.988	17.135	0.297	0.297	0.000	0.000	0.000	0.000
259	A	267	SER	0	0.059	0.052	19.414	0.005	0.005	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.012	-0.018	20.470	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	269	VAL	0	0.100	0.065	22.398	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.033	-0.032	23.277	0.008	0.008	0.000	0.000	0.000	0.000
263	A	271	ILE	0	-0.017	0.032	25.306	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	272	THR	0	0.062	0.046	24.356	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.979	0.991	27.608	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.014	-0.007	25.890	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	ALA	0	0.009	-0.001	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	ASP	-1	-0.926	-0.966	25.313	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.005	0.001	20.164	0.003	0.003	0.000	0.000	0.000	0.000
270	A	278	ALA	0	0.039	0.014	19.086	0.010	0.010	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.961	0.971	19.426	0.029	0.029	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.842	-0.917	21.246	0.069	0.069	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.050	0.003	17.035	0.016	0.016	0.000	0.000	0.000	0.000
274	A	282	PHE	0	-0.062	-0.034	12.951	0.012	0.012	0.000	0.000	0.000	0.000
275	A	283	THR	0	-0.064	-0.056	16.964	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	284	HIS	0	0.001	0.017	20.090	0.002	0.002	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.952	0.944	22.177	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	286	GLY	0	0.032	0.057	23.902	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	SER	0	-0.158	-0.116	24.591	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.068	0.031	26.854	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	289	THR	0	0.015	0.038	27.011	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.039	0.045	22.442	0.004	0.004	0.000	0.000	0.000	0.000
283	A	291	VAL	0	0.007	-0.032	25.791	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.882	0.957	21.595	-0.128	-0.128	0.000	0.000	0.000	0.000
285	A	293	ARG	1	0.969	0.999	26.571	-0.119	-0.119	0.000	0.000	0.000	0.000
286	A	294	GLY	0	-0.019	-0.018	27.218	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.794	-0.919	27.419	0.131	0.131	0.000	0.000	0.000	0.000
288	A	296	ARG	1	0.969	1.001	30.469	-0.081	-0.081	0.000	0.000	0.000	0.000
289	A	297	VAL	0	0.026	0.018	32.965	0.005	0.005	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.025	0.000	35.364	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	299	ARG	1	0.938	0.969	38.294	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	300	ALA	0	0.057	0.006	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	THR	0	0.012	-0.006	42.555	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	SER	0	0.017	0.020	45.407	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	303	TRP	0	-0.012	-0.011	43.041	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.950	-0.981	43.665	0.049	0.049	0.000	0.000	0.000	0.000
297	A	305	GLU	-1	-0.958	-0.958	43.789	0.050	0.050	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.044	-0.042	37.861	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.835	-0.920	36.316	0.078	0.078	0.000	0.000	0.000	0.000
300	A	308	LEU	0	0.027	-0.007	36.408	0.005	0.005	0.000	0.000	0.000	0.000
301	A	309	PRO	0	0.025	0.012	36.172	0.004	0.004	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.913	0.984	29.099	-0.106	-0.106	0.000	0.000	0.000	0.000
303	A	311	LEU	0	0.040	-0.002	31.888	0.006	0.006	0.000	0.000	0.000	0.000
304	A	312	THR	0	-0.019	-0.005	32.637	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	SER	0	0.042	0.018	28.524	0.005	0.005	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.029	0.003	27.653	0.009	0.009	0.000	0.000	0.000	0.000
307	A	315	ILE	0	-0.110	-0.061	28.682	0.002	0.002	0.000	0.000	0.000	0.000
308	A	316	GLU	-1	-0.979	-1.001	27.919	0.109	0.109	0.000	0.000	0.000	0.000
309	A	317	SER	0	-0.039	0.005	23.857	0.008	0.008	0.000	0.000	0.000	0.000
310	A	318	SER	0	-0.048	-0.009	24.260	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	PHE	0	-0.091	-0.050	25.972	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	320	GLY	0	-0.034	-0.016	26.442	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.928	0.963	27.485	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	322	THR	0	0.114	0.069	30.112	0.003	0.003	0.000	0.000	0.000	0.000
315	A	323	LEU	0	-0.056	-0.024	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	324	VAL	0	-0.025	-0.008	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	PRO	0	0.045	0.003	38.560	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.897	-0.958	40.574	0.043	0.043	0.000	0.000	0.000	0.000
319	A	327	TYR	0	-0.038	-0.074	39.056	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	PHE	0	0.008	-0.025	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	SER	0	0.003	0.032	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	ASN	0	-0.068	-0.034	44.832	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	-0.007	-0.009	41.159	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	332	LYS	1	0.869	0.958	44.448	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.022	-0.018	41.110	0.001	0.001	0.000	0.000	0.000	0.000
326	A	334	LEU	0	0.013	0.027	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	335	ARG	1	0.911	0.952	42.473	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	336	ALA	0	-0.002	0.007	39.392	0.002	0.002	0.000	0.000	0.000	0.000
329	A	337	TYR	0	0.032	0.015	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	338	VAL	0	0.039	0.020	33.767	0.004	0.004	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.040	-0.035	30.042	0.000	0.000	0.000	0.000	0.000	0.000
332	A	340	GLU	-1	-0.809	-0.932	31.337	0.111	0.111	0.000	0.000	0.000	0.000
333	A	341	ASN	0	0.055	0.067	26.733	0.011	0.011	0.000	0.000	0.000	0.000
334	A	342	TYR	0	-0.160	-0.087	29.875	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	ARG	1	0.752	0.845	22.313	-0.171	-0.171	0.000	0.000	0.000	0.000
336	A	344	ALA	0	-0.021	-0.013	26.985	0.003	0.003	0.000	0.000	0.000	0.000
337	A	345	ALA	0	0.027	0.005	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.025	-0.002	32.285	0.002	0.002	0.000	0.000	0.000	0.000
339	A	347	ILE	0	-0.023	-0.018	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	LEU	0	0.036	0.017	37.990	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	THR	0	0.005	-0.006	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	350	ASP	-1	-0.853	-0.944	43.570	0.033	0.033	0.000	0.000	0.000	0.000
343	A	351	GLU	-1	-0.937	-0.976	44.729	0.034	0.034	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.089	0.028	47.511	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	MET	0	-0.075	-0.038	50.436	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.001	0.007	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	355	GLY	0	0.001	0.000	55.878	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	ALA	0	-0.012	-0.018	52.688	0.000	0.000	0.000	0.000	0.000	0.000
349	A	357	SER	0	0.015	0.080	51.433	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	ALA	0	-0.070	-0.073	51.300	0.000	0.000	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.011	-0.007	46.403	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	ILE	0	0.016	0.026	43.259	0.001	0.001	0.000	0.000	0.000	0.000
353	A	361	TYR	0	-0.013	-0.010	39.943	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LEU	0	-0.002	-0.008	34.366	0.002	0.002	0.000	0.000	0.000	0.000
355	A	363	ASP	-1	-0.871	-0.865	37.600	0.055	0.055	0.000	0.000	0.000	0.000
356	A	364	LYS	1	0.842	0.926	33.723	-0.063	-0.063	0.000	0.000	0.000	0.000
357	A	365	PHE	0	-0.003	-0.009	29.108	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	366	ALA	0	-0.026	-0.016	28.939	0.001	0.001	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.000	0.017	24.526	0.003	0.003	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.033	0.032	22.803	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	ASP	-1	-0.852	-0.932	17.802	0.238	0.238	0.000	0.000	0.000	0.000
362	A	370	ASP	-1	-0.932	-0.960	18.253	0.236	0.236	0.000	0.000	0.000	0.000
363	A	371	ALA	0	0.046	-0.006	19.247	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	372	GLN	0	-0.103	-0.043	21.650	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.086	0.037	18.636	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	374	GLU	-1	-0.873	-0.942	19.570	0.179	0.179	0.000	0.000	0.000	0.000
367	A	375	GLY	0	-0.059	-0.021	21.785	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	376	LEU	0	0.039	0.018	24.389	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	377	GLY	0	0.027	-0.010	25.710	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.942	0.964	25.011	-0.091	-0.091	0.000	0.000	0.000	0.000
371	A	379	ALA	0	0.046	0.025	28.480	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	380	VAL	0	0.005	0.003	30.473	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	381	TRP	0	-0.020	-0.038	31.575	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.035	-0.021	31.967	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	383	VAL	0	0.006	0.020	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	384	MET	0	-0.053	-0.025	35.604	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	385	ARG	1	0.878	0.964	34.620	-0.052	-0.052	0.000	0.000	0.000	0.000
378	A	386	GLU	-1	-0.981	-0.987	39.069	0.039	0.039	0.000	0.000	0.000	0.000
379	A	387	GLU	-1	-0.917	-0.956	41.179	0.038	0.038	0.000	0.000	0.000	0.000
380	A	388	THR	0	-0.083	-0.065	41.596	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	389	PRO	0	0.007	0.015	42.037	0.001	0.001	0.000	0.000	0.000	0.000
382	A	390	GLN	0	-0.049	-0.008	44.239	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	LEU	0	-0.046	-0.020	37.931	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	PHE	0	0.063	0.036	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	393	TRP	0	0.054	0.026	34.728	0.002	0.002	0.000	0.000	0.000	0.000
386	A	394	ARG	1	0.942	0.961	36.953	-0.049	-0.049	0.000	0.000	0.000	0.000
387	A	395	SER	0	0.010	-0.002	31.657	0.005	0.005	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.924	0.959	31.132	-0.058	-0.058	0.000	0.000	0.000	0.000
389	A	397	HIS	0	0.110	0.043	31.574	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	398	ASN	0	-0.029	-0.019	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	399	ASN	0	-0.052	-0.010	26.066	0.014	0.014	0.000	0.000	0.000	0.000
392	A	400	GLN	0	0.060	0.021	20.658	0.009	0.009	0.000	0.000	0.000	0.000
393	A	401	VAL	0	-0.016	-0.003	24.270	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	402	ASN	0	0.048	0.007	26.020	0.000	0.000	0.000	0.000	0.000	0.000
395	A	403	ILE	0	-0.003	0.009	23.612	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	404	PHE	0	-0.049	-0.010	27.053	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	TYR	0	0.029	0.001	28.493	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	406	TYR	0	-0.018	-0.013	31.083	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	407	ALA	0	-0.066	-0.018	30.379	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	408	GLU	-1	-0.792	-0.883	32.469	0.048	0.048	0.000	0.000	0.000	0.000
401	A	409	SER	0	-0.151	-0.071	34.837	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	410	ASP	-1	-0.826	-0.888	36.849	0.027	0.027	0.000	0.000	0.000	0.000
403	A	411	GLY	0	-0.036	-0.025	39.744	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	412	CYM	-1	-0.809	-0.866	37.168	0.029	0.029	0.000	0.000	0.000	0.000
405	A	413	ILE	0	0.029	0.020	39.129	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	414	LYN	0	-0.022	-0.011	32.742	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	GLN	0	0.031	0.005	38.042	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.925	-0.958	36.864	0.021	0.021	0.000	0.000	0.000	0.000
409	A	417	LYS	1	0.898	0.963	36.121	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	418	TRP	0	-0.096	-0.072	35.537	0.005	0.005	0.000	0.000	0.000	0.000
411	A	419	LYS	1	0.723	0.832	33.232	-0.036	-0.036	0.000	0.000	0.000	0.000
412	A	420	VAL	0	-0.009	-0.016	36.378	0.003	0.003	0.000	0.000	0.000	0.000
413	A	421	PHE	0	0.048	0.021	33.038	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	TRP	0	0.031	0.014	38.565	0.002	0.002	0.000	0.000	0.000	0.000
415	A	423	TYR	0	0.007	-0.010	39.534	0.001	0.001	0.000	0.000	0.000	0.000
416	A	424	GLY	0	0.107	0.031	41.474	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	LEU	0	-0.010	0.007	44.668	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	426	GLU	-1	-0.835	-0.930	46.741	0.024	0.024	0.000	0.000	0.000	0.000
419	A	427	ASN	0	0.023	0.002	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	PHE	0	0.051	0.016	52.014	0.000	0.000	0.000	0.000	0.000	0.000
421	A	429	GLU	-1	-0.943	-0.970	53.430	0.013	0.013	0.000	0.000	0.000	0.000
422	A	430	GLN	0	-0.059	-0.046	53.873	0.000	0.000	0.000	0.000	0.000	0.000
423	A	431	ILE	0	0.024	0.039	48.314	0.001	0.001	0.000	0.000	0.000	0.000
424	A	432	GLN	0	-0.032	-0.021	50.372	0.001	0.001	0.000	0.000	0.000	0.000
425	A	433	HIS	0	-0.011	0.001	51.204	0.000	0.000	0.000	0.000	0.000	0.000
426	A	434	CYS	0	0.017	0.004	49.411	0.001	0.001	0.000	0.000	0.000	0.000
427	A	435	VAL	0	-0.003	0.000	45.377	0.002	0.002	0.000	0.000	0.000	0.000
428	A	436	ALA	0	-0.012	-0.006	46.735	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	HIS	0	-0.013	0.019	48.724	0.001	0.001	0.000	0.000	0.000	0.000
430	A	438	CYS	0	0.073	0.039	43.846	0.001	0.001	0.000	0.000	0.000	0.000
431	A	439	ALA	0	-0.047	-0.003	44.079	0.002	0.002	0.000	0.000	0.000	0.000
432	A	440	THR	0	-0.029	-0.045	45.206	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	441	ARG	1	0.945	0.976	46.621	-0.031	-0.031	0.000	0.000	0.000	0.000
434	A	442	GLN	0	0.035	-0.039	41.234	0.004	0.004	0.000	0.000	0.000	0.000
435	A	443	PRO	0	-0.097	-0.036	42.304	0.002	0.002	0.000	0.000	0.000	0.000
436	A	444	THR	0	-0.027	-0.021	43.742	0.000	0.000	0.000	0.000	0.000	0.000
437	A	445	LEU	0	-0.030	0.038	41.494	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	LEU	0	-0.133	-0.071	36.314	0.002	0.002	0.000	0.000	0.000	0.000
439	A	447	GLY	-1	-0.919	-0.914	40.965	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )