FMO DATABASE

FMODB ID: 4LLLN

Calculation Name: 3UFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UFB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU6

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9557358.188529
FMO2-HF: Nuclear repulsion	9362851.206893
FMO2-HF: Total energy	-194506.981635
FMO2-MP2: Total energy	-195068.677163

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:12:ALA)

Summations of interaction energy for fragment #1(A:12: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.
-1.447	0.249	-0.017	-0.822	-0.856	0.004

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.020

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	14	GLN	0	-0.083	-0.036	3.809	-0.172	1.524	-0.017	-0.822	-0.856	0.004
4	A	15	PRO	0	0.029	0.005	6.074	0.289	0.289	0.000	0.000	0.000	0.000
5	A	16	MET	0	-0.021	0.016	7.894	0.042	0.042	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.027	-0.009	11.332	0.065	0.065	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.032	-0.007	13.865	0.084	0.084	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.073	0.019	15.956	0.007	0.007	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.018	-0.010	19.352	0.002	0.002	0.000	0.000	0.000	0.000
10	A	21	GLN	0	0.053	0.036	14.139	0.004	0.004	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.068	0.049	19.095	0.003	0.003	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.036	0.014	20.683	0.019	0.019	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.050	-0.028	21.723	0.017	0.017	0.000	0.000	0.000	0.000
14	A	25	ILE	0	0.059	0.051	18.856	0.025	0.025	0.000	0.000	0.000	0.000
15	A	26	VAL	0	0.050	0.041	23.313	0.019	0.019	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.894	0.936	26.176	0.180	0.180	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.054	-0.044	25.260	0.008	0.008	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.067	0.025	25.957	0.007	0.007	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.849	0.890	28.579	0.160	0.160	0.000	0.000	0.000	0.000
20	A	31	GLN	0	-0.015	0.001	31.143	0.014	0.014	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.028	-0.017	28.524	0.012	0.012	0.000	0.000	0.000	0.000
22	A	33	MET	0	0.028	0.014	30.832	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.854	0.933	33.830	0.141	0.141	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.855	0.956	33.037	0.172	0.172	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.760	-0.891	36.947	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.900	0.942	38.950	0.109	0.109	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.020	0.017	40.981	0.005	0.005	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.057	-0.025	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.010	-0.011	40.256	0.002	0.002	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.001	-0.009	40.053	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.737	-0.851	35.958	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.025	0.030	37.275	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.759	-0.875	38.700	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.820	0.891	34.052	0.121	0.121	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.013	0.003	32.201	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	47	PRO	0	0.061	0.041	32.439	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	48	MET	0	-0.003	0.042	32.878	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.020	-0.018	27.913	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.019	0.002	28.212	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	51	TRP	0	0.039	-0.003	28.447	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.026	-0.003	25.923	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.007	-0.008	22.340	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.005	0.007	23.662	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.008	0.006	24.489	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.787	0.901	16.329	0.626	0.626	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.019	-0.031	19.728	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.034	0.016	19.996	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.763	-0.866	20.614	-0.379	-0.379	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.791	-0.886	15.822	-0.669	-0.669	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.030	-0.021	16.452	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.843	-0.919	18.502	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	63	GLN	0	-0.014	0.003	15.029	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.049	-0.003	13.313	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.924	0.958	15.617	0.274	0.274	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.848	-0.889	17.912	-0.314	-0.314	0.000	0.000	0.000	0.000
56	A	67	THR	0	-0.048	-0.041	12.342	0.015	0.015	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.914	-0.961	15.799	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.022	0.008	17.401	0.041	0.041	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.031	-0.015	17.351	0.031	0.031	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.063	-0.029	13.379	0.041	0.041	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.879	-0.898	17.861	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.048	-0.015	21.209	0.012	0.012	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.888	0.948	22.919	0.066	0.066	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.037	-0.028	23.779	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	76	PHE	0	0.071	0.030	22.670	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.033	-0.012	24.770	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.010	0.009	24.516	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.016	-0.003	25.908	0.016	0.016	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.010	-0.015	26.290	0.012	0.012	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.874	-0.921	26.221	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.020	0.011	25.586	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.098	-0.045	27.330	0.014	0.014	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.016	-0.066	28.365	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.854	0.910	21.673	0.293	0.293	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.004	-0.009	20.198	0.025	0.025	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.758	0.808	18.654	0.387	0.387	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.795	-0.866	20.957	-0.283	-0.283	0.000	0.000	0.000	0.000
78	A	89	TRP	0	-0.008	-0.012	24.265	0.011	0.011	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.037	-0.021	23.882	0.013	0.013	0.000	0.000	0.000	0.000
80	A	91	ALA	0	-0.006	0.007	19.137	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.033	-0.003	20.302	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.890	-0.952	21.083	-0.326	-0.326	0.000	0.000	0.000	0.000
83	A	94	GLY	0	-0.038	-0.019	22.964	0.020	0.020	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.004	0.017	26.169	0.017	0.017	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.020	-0.006	27.520	0.014	0.014	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.050	-0.011	30.387	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.035	0.009	32.668	0.009	0.009	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.876	-0.953	36.179	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.925	-0.959	35.592	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.058	-0.006	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.004	-0.006	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.017	-0.002	37.129	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	PHE	0	0.012	0.007	30.237	0.003	0.003	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.049	-0.017	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	ASN	0	0.024	-0.002	35.288	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.060	-0.019	38.989	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.877	-0.932	39.616	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.867	-0.920	40.391	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.025	-0.018	37.684	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.042	-0.005	35.782	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.863	0.939	32.692	0.141	0.141	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.017	-0.004	28.663	0.004	0.004	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.807	-0.869	29.608	-0.167	-0.167	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.015	0.001	30.722	0.008	0.008	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.071	-0.056	33.966	0.014	0.014	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.849	0.879	35.939	0.099	0.099	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.008	0.002	37.164	0.002	0.002	0.000	0.000	0.000	0.000
108	A	119	ILE	0	0.023	0.020	36.556	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.073	0.060	36.036	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.003	-0.005	29.851	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	PHE	0	0.005	-0.009	33.771	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	ALA	0	0.008	0.012	35.868	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	TYR	0	-0.004	-0.010	30.829	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.023	0.007	30.086	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.824	0.896	34.163	0.123	0.123	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.045	-0.041	37.287	0.007	0.007	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.025	0.013	31.454	0.004	0.004	0.000	0.000	0.000	0.000
118	A	129	GLN	0	-0.034	-0.028	35.830	0.006	0.006	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.009	0.007	35.120	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.871	-0.915	34.628	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.049	-0.031	35.430	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	GLY	0	-0.021	-0.008	38.507	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.034	-0.020	37.869	0.003	0.003	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.793	-0.882	32.608	-0.116	-0.116	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.882	0.905	27.251	0.146	0.146	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.721	0.828	30.940	0.114	0.114	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.759	-0.866	32.678	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.026	0.000	32.627	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.013	0.003	28.400	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.030	0.018	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.071	-0.045	35.926	0.006	0.006	0.000	0.000	0.000	0.000
132	A	143	VAL	0	-0.010	0.000	31.909	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.001	-0.013	30.182	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.835	0.925	35.714	0.107	0.107	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.006	0.020	38.167	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.062	-0.012	32.954	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.011	0.001	37.673	0.007	0.007	0.000	0.000	0.000	0.000
138	A	149	ASN	0	0.028	0.003	35.586	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.863	0.914	37.143	0.114	0.114	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.073	-0.014	33.512	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.017	0.000	37.809	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ASN	0	-0.015	-0.008	37.221	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.072	0.034	35.127	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	155	TYR	0	0.005	0.004	33.250	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.047	-0.008	32.250	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.011	-0.006	30.956	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.818	0.897	25.087	0.266	0.266	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.858	-0.920	27.527	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.097	-0.066	26.936	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.018	-0.003	25.080	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.771	-0.889	23.157	-0.339	-0.339	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.812	0.917	21.830	0.241	0.241	0.000	0.000	0.000	0.000
153	A	164	ILE	0	-0.012	-0.015	21.063	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	165	ASN	0	0.058	0.038	19.094	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.020	-0.003	16.999	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.102	-0.049	15.876	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	168	HIS	0	0.015	-0.002	8.793	0.143	0.143	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.005	-0.023	12.237	0.081	0.081	0.000	0.000	0.000	0.000
159	A	170	ASN	0	0.003	0.013	7.883	-0.381	-0.381	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.077	0.034	10.270	0.078	0.078	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.091	0.026	13.064	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.911	-0.936	15.676	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.827	-0.926	10.903	-0.759	-0.759	0.000	0.000	0.000	0.000
164	A	175	MET	0	-0.009	0.016	15.318	0.010	0.010	0.000	0.000	0.000	0.000
165	A	176	HIS	0	0.069	0.025	17.525	0.015	0.015	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.054	-0.032	17.706	0.045	0.045	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.012	-0.004	15.795	0.033	0.033	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.016	0.002	19.984	0.021	0.021	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.919	0.968	20.525	0.204	0.204	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.018	-0.005	19.955	0.018	0.018	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.019	-0.006	23.883	0.010	0.010	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.777	-0.857	25.431	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.046	-0.036	27.258	0.017	0.017	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.040	-0.017	23.311	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.007	0.005	28.937	0.010	0.010	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.854	0.941	30.727	0.124	0.124	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.744	-0.859	31.586	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.064	-0.037	29.707	0.004	0.004	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.719	0.815	34.351	0.111	0.111	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.770	-0.845	36.508	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.122	-0.052	36.019	0.005	0.005	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.076	-0.049	38.114	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.031	-0.002	40.688	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.954	-0.982	41.002	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.037	-0.013	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.014	-0.004	42.493	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.793	-0.858	38.117	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	199	PHE	0	0.007	-0.014	40.545	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	TYR	0	-0.022	-0.012	31.611	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.027	0.032	36.920	0.005	0.005	0.000	0.000	0.000	0.000
191	A	202	PRO	0	-0.001	0.023	34.890	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.947	0.933	28.418	0.127	0.127	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.003	0.008	32.319	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.030	0.027	33.794	0.004	0.004	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.017	-0.009	33.146	0.003	0.003	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.825	0.901	25.608	0.094	0.094	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.053	0.045	33.139	0.004	0.004	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.017	0.001	36.272	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.011	-0.018	32.519	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.930	-0.961	33.494	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.025	-0.019	35.060	0.004	0.004	0.000	0.000	0.000	0.000
202	A	213	MET	0	-0.079	-0.027	38.257	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.827	-0.886	34.755	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.042	-0.012	34.424	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.026	-0.009	34.398	0.002	0.002	0.000	0.000	0.000	0.000
206	A	217	LEU	0	0.044	0.004	29.845	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	218	GLY	0	0.001	0.004	34.100	0.005	0.005	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.848	-0.871	36.917	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.040	-0.041	37.167	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.020	-0.010	35.733	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.027	-0.012	38.706	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.732	-0.865	38.458	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.047	-0.028	40.398	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.015	0.006	41.864	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	CYS	0	-0.047	0.010	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.058	0.032	36.655	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.097	-0.083	32.279	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	GLY	0	0.032	0.003	32.343	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.053	-0.017	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.070	0.014	32.226	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.031	0.017	33.575	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.009	-0.009	27.229	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.806	-0.875	28.676	-0.084	-0.084	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.016	-0.005	29.958	0.005	0.005	0.000	0.000	0.000	0.000
225	A	236	PHE	0	0.015	0.008	25.359	0.005	0.005	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.835	-0.921	24.353	-0.136	-0.136	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.099	-0.078	26.571	0.002	0.002	0.000	0.000	0.000	0.000
228	A	239	LEU	0	0.013	0.012	29.239	0.007	0.007	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.920	-0.972	22.155	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.818	0.919	24.834	0.073	0.073	0.000	0.000	0.000	0.000
231	A	242	GLN	0	-0.014	-0.015	25.944	0.012	0.012	0.000	0.000	0.000	0.000
232	A	243	CYS	0	-0.048	0.008	25.386	0.006	0.006	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.819	0.898	25.438	0.006	0.006	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.068	-0.041	25.886	0.006	0.006	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.027	0.004	25.388	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	247	GLU	-1	-0.886	-0.953	27.426	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.785	-0.875	28.376	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.823	0.884	21.451	0.091	0.091	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.950	-0.967	27.490	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	251	VAL	0	0.001	-0.004	30.230	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.003	0.007	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.045	-0.033	25.221	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	254	GLU	-1	-0.916	-0.956	29.512	-0.090	-0.090	0.000	0.000	0.000	0.000
244	A	255	SER	0	-0.042	-0.009	32.566	0.007	0.007	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.056	-0.028	34.456	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.005	-0.007	33.231	0.004	0.004	0.000	0.000	0.000	0.000
247	A	258	PHE	0	-0.019	-0.022	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.059	0.005	38.630	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLY	0	-0.002	0.029	39.585	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.819	-0.886	38.578	-0.083	-0.083	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.058	0.040	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.808	0.890	40.157	0.082	0.082	0.000	0.000	0.000	0.000
253	A	264	SER	0	0.030	0.009	39.666	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.032	0.007	33.274	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.019	-0.012	34.935	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	267	TYR	0	0.072	0.046	35.188	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.036	-0.003	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	269	LEU	0	-0.025	-0.025	29.809	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	270	VAL	0	0.027	0.030	30.477	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	271	GLN	0	-0.045	-0.035	31.282	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.030	-0.007	27.935	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.028	0.004	25.785	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.029	0.014	26.262	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.017	0.020	27.482	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.057	-0.040	22.055	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	277	HIS	1	0.745	0.854	22.441	0.154	0.154	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.014	0.017	24.225	0.005	0.005	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.050	-0.003	25.307	0.012	0.012	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.765	-0.857	29.045	-0.144	-0.144	0.000	0.000	0.000	0.000
270	A	281	TYR	0	-0.024	-0.039	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	282	PRO	0	-0.004	0.009	31.669	0.008	0.008	0.000	0.000	0.000	0.000
272	A	283	ARG	1	0.908	0.966	34.391	0.078	0.078	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.016	-0.011	35.521	0.004	0.004	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.781	-0.880	38.948	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.005	-0.007	41.714	0.000	0.000	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.907	-0.949	42.987	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.028	-0.025	46.362	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	SER	0	0.029	-0.002	45.196	0.001	0.001	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.048	-0.013	47.989	0.002	0.002	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.734	0.839	47.226	0.063	0.063	0.000	0.000	0.000	0.000
281	A	292	PHE	0	-0.001	0.005	48.482	0.001	0.001	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.044	0.022	53.835	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	LEU	0	0.065	0.026	53.313	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.795	0.898	55.910	0.034	0.034	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.863	-0.935	56.844	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	297	MET	0	-0.077	-0.008	51.432	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	-0.009	-0.025	52.954	0.002	0.002	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.770	-0.862	51.457	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.848	0.921	49.415	0.040	0.040	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.807	-0.881	48.004	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.786	0.904	47.241	0.030	0.030	0.000	0.000	0.000	0.000
292	A	303	VAL	0	0.024	0.008	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.806	-0.856	41.209	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	305	VAL	0	0.048	0.034	38.629	0.002	0.002	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.047	-0.018	41.094	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	307	LEU	0	0.006	0.007	36.295	0.003	0.003	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.029	-0.041	39.756	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	309	ASN	0	0.027	-0.008	40.502	0.007	0.007	0.000	0.000	0.000	0.000
299	A	310	PRO	0	0.000	0.013	42.656	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.015	0.008	45.491	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.005	-0.009	44.792	0.003	0.003	0.000	0.000	0.000	0.000
302	A	313	GLY	0	0.001	-0.007	49.010	0.003	0.003	0.000	0.000	0.000	0.000
303	A	314	GLY	0	-0.018	0.002	51.004	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.954	-0.979	53.429	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.846	-0.905	52.475	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	317	GLU	-1	-0.884	-0.939	56.159	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.986	0.953	58.629	0.034	0.034	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.059	-0.022	60.048	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	ILE	0	-0.019	0.000	54.181	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	LEU	0	0.044	0.020	57.615	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.008	0.018	60.013	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.085	-0.036	55.709	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	PHE	0	-0.040	-0.025	53.833	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	PRO	0	0.017	0.010	59.072	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.887	-0.942	62.265	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.888	-0.933	64.507	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	328	MET	0	-0.069	-0.044	60.021	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.043	-0.008	60.222	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	330	THR	0	-0.025	-0.027	58.082	0.000	0.000	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.038	0.005	58.979	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	GLU	-1	-0.833	-0.898	55.993	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	333	THR	0	0.029	-0.019	50.286	0.001	0.001	0.000	0.000	0.000	0.000
323	A	334	ALA	0	-0.015	-0.001	50.659	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	MET	0	0.003	0.002	51.664	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	LEU	0	-0.012	0.005	53.740	0.001	0.001	0.000	0.000	0.000	0.000
326	A	337	PHE	0	0.032	-0.011	45.841	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.011	0.010	50.005	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	GLN	0	0.056	0.005	51.540	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.023	-0.006	47.800	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ILE	0	-0.018	-0.017	46.348	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	MET	0	-0.016	0.010	48.808	0.001	0.001	0.000	0.000	0.000	0.000
332	A	343	ARG	1	0.871	0.955	51.633	0.033	0.033	0.000	0.000	0.000	0.000
333	A	344	LYS	1	0.907	0.935	46.317	0.049	0.049	0.000	0.000	0.000	0.000
334	A	345	LEU	0	0.019	0.043	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.838	0.901	43.611	0.038	0.038	0.000	0.000	0.000	0.000
336	A	347	ARG	1	0.853	0.896	48.813	0.026	0.026	0.000	0.000	0.000	0.000
337	A	348	PRO	0	0.076	0.047	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	GLY	0	0.007	0.011	51.469	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	HIS	1	0.720	0.834	49.982	0.024	0.024	0.000	0.000	0.000	0.000
340	A	351	GLY	0	0.041	0.021	46.543	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	352	SER	0	0.028	0.029	45.366	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	ASP	-1	-0.893	-0.956	47.341	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	354	ASN	0	-0.031	-0.036	47.566	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.023	-0.008	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.039	-0.022	45.699	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	ARG	1	0.727	0.817	39.131	0.033	0.033	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.011	-0.011	43.919	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	359	ALA	0	0.020	0.004	41.308	0.003	0.003	0.000	0.000	0.000	0.000
349	A	360	VAL	0	-0.030	-0.018	42.750	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	361	VAL	0	-0.036	-0.004	41.572	0.003	0.003	0.000	0.000	0.000	0.000
351	A	362	VAL	0	0.007	0.001	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.045	0.031	48.430	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	ASN	0	0.058	0.007	50.228	0.002	0.002	0.000	0.000	0.000	0.000
354	A	365	GLY	0	0.028	0.022	53.134	0.001	0.001	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.042	0.011	52.320	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	LEU	0	-0.030	-0.004	51.898	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	PHE	0	-0.003	-0.008	55.664	0.001	0.001	0.000	0.000	0.000	0.000
358	A	369	SER	0	-0.025	0.014	57.649	0.001	0.001	0.000	0.000	0.000	0.000
359	A	370	ASP	-1	-0.849	-0.922	60.031	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	371	GLY	0	0.037	0.018	63.073	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	372	ILE	0	0.002	-0.011	61.651	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.032	0.015	59.007	0.000	0.000	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.019	0.014	59.894	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.805	0.879	62.081	0.023	0.023	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.011	-0.003	56.506	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	LYS	1	0.812	0.884	56.526	0.026	0.026	0.000	0.000	0.000	0.000
367	A	378	GLU	-1	-0.799	-0.852	58.529	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	379	GLU	-1	-0.852	-0.918	58.826	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.003	-0.018	52.527	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	LEU	0	0.022	0.003	56.226	0.001	0.001	0.000	0.000	0.000	0.000
371	A	382	LYS	1	0.872	0.951	58.081	0.017	0.017	0.000	0.000	0.000	0.000
372	A	383	ASN	0	-0.110	-0.055	57.265	0.001	0.001	0.000	0.000	0.000	0.000
373	A	384	PHE	0	-0.047	-0.018	51.672	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	385	ASN	0	0.044	0.039	51.621	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	LEU	0	-0.023	-0.029	50.484	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	387	HIS	0	0.092	0.063	45.864	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	THR	0	-0.031	-0.026	46.619	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	ILE	0	-0.018	0.006	48.699	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	390	VAL	0	0.012	0.013	43.612	0.002	0.002	0.000	0.000	0.000	0.000
380	A	391	ARG	1	0.755	0.840	46.758	0.022	0.022	0.000	0.000	0.000	0.000
381	A	392	LEU	0	0.008	-0.003	42.000	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	PRO	0	-0.004	0.004	43.801	0.000	0.000	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.915	-0.959	45.385	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	395	GLY	0	-0.014	-0.024	44.112	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	VAL	0	-0.021	-0.001	39.914	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	397	PHE	0	-0.007	-0.010	39.751	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	398	ALA	0	-0.010	0.032	40.847	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	399	PRO	0	-0.075	-0.062	38.713	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	400	TYR	0	-0.028	-0.054	37.163	0.002	0.002	0.000	0.000	0.000	0.000
390	A	401	THR	0	0.016	-0.003	43.159	0.003	0.003	0.000	0.000	0.000	0.000
391	A	402	ASP	-1	-0.819	-0.895	44.780	-0.045	-0.045	0.000	0.000	0.000	0.000
392	A	403	ILE	0	-0.019	0.001	46.907	0.002	0.002	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.045	0.025	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	GLY	0	-0.016	-0.003	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	ASN	0	-0.038	-0.031	46.583	0.004	0.004	0.000	0.000	0.000	0.000
396	A	407	LEU	0	0.003	0.004	41.596	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	408	LEU	0	0.001	-0.001	45.607	0.003	0.003	0.000	0.000	0.000	0.000
398	A	409	PHE	0	0.045	0.005	41.389	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	410	PHE	0	0.007	0.000	46.682	0.002	0.002	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.764	-0.838	47.453	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	412	ARG	1	0.851	0.940	49.087	0.025	0.025	0.000	0.000	0.000	0.000
402	A	413	SER	0	-0.037	-0.047	51.180	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	GLY	0	-0.020	-0.017	52.771	0.001	0.001	0.000	0.000	0.000	0.000
404	A	415	PRO	0	-0.047	-0.010	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	416	THR	0	-0.001	-0.009	55.383	0.000	0.000	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.923	-0.951	56.974	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	418	ASP	-1	-0.815	-0.890	55.972	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	419	ILE	0	-0.035	-0.012	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	420	TRP	0	0.006	-0.007	50.606	0.001	0.001	0.000	0.000	0.000	0.000
410	A	421	TYR	0	-0.032	-0.035	51.117	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	422	TYR	0	-0.005	-0.035	44.898	0.002	0.002	0.000	0.000	0.000	0.000
412	A	423	GLN	0	-0.007	0.008	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	424	ILE	0	0.048	0.030	41.508	0.002	0.002	0.000	0.000	0.000	0.000
414	A	425	THR	0	-0.015	-0.009	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	426	VAL	0	-0.043	-0.015	43.103	0.000	0.000	0.000	0.000	0.000	0.000
416	A	427	PRO	0	0.001	0.000	40.159	0.002	0.002	0.000	0.000	0.000	0.000
417	A	428	GLU	-1	-0.815	-0.917	43.357	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	429	GLY	0	-0.086	-0.037	44.959	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	430	ARG	1	0.846	0.940	38.778	0.031	0.031	0.000	0.000	0.000	0.000
420	A	431	LYS	1	0.969	0.963	46.114	0.021	0.021	0.000	0.000	0.000	0.000
421	A	432	LYS	1	0.853	0.927	45.594	0.042	0.042	0.000	0.000	0.000	0.000
422	A	433	TYR	0	-0.078	-0.054	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	434	THR	0	-0.043	-0.046	40.215	0.000	0.000	0.000	0.000	0.000	0.000
424	A	435	LYS	1	0.893	0.932	35.492	0.088	0.088	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.038	-0.027	35.638	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	437	LYS	1	0.915	0.965	35.491	0.038	0.038	0.000	0.000	0.000	0.000
427	A	438	PRO	0	0.072	0.049	33.901	0.004	0.004	0.000	0.000	0.000	0.000
428	A	439	MET	0	0.001	0.007	36.599	0.002	0.002	0.000	0.000	0.000	0.000
429	A	440	GLU	-1	-0.923	-0.961	32.402	-0.046	-0.046	0.000	0.000	0.000	0.000
430	A	441	SER	0	0.004	-0.022	30.738	0.002	0.002	0.000	0.000	0.000	0.000
431	A	442	HIS	0	0.017	0.009	32.875	0.005	0.005	0.000	0.000	0.000	0.000
432	A	443	GLU	-1	-0.779	-0.863	34.560	-0.029	-0.029	0.000	0.000	0.000	0.000
433	A	444	PHE	0	-0.028	-0.030	36.520	0.000	0.000	0.000	0.000	0.000	0.000
434	A	445	ASP	-1	-0.848	-0.917	34.774	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	446	GLU	-1	-0.927	-0.940	37.555	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	447	CYS	0	-0.041	-0.013	41.070	0.001	0.001	0.000	0.000	0.000	0.000
437	A	448	LEU	0	0.036	0.002	35.483	0.001	0.001	0.000	0.000	0.000	0.000
438	A	449	ASN	0	-0.071	-0.039	37.683	0.004	0.004	0.000	0.000	0.000	0.000
439	A	450	TRP	0	-0.009	0.006	40.980	0.001	0.001	0.000	0.000	0.000	0.000
440	A	451	TRP	0	0.050	0.023	41.916	0.000	0.000	0.000	0.000	0.000	0.000
441	A	452	SER	0	0.005	0.001	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	453	ASN	0	-0.144	-0.072	43.051	0.004	0.004	0.000	0.000	0.000	0.000
443	A	454	ARG	1	0.828	0.916	45.557	0.013	0.013	0.000	0.000	0.000	0.000
444	A	455	ILE	0	-0.007	-0.005	49.259	0.001	0.001	0.000	0.000	0.000	0.000
445	A	456	VAL	0	-0.005	-0.004	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	457	ASN	0	-0.006	-0.009	48.206	0.000	0.000	0.000	0.000	0.000	0.000
447	A	458	GLN	0	0.046	0.033	50.621	0.000	0.000	0.000	0.000	0.000	0.000
448	A	459	ASN	0	0.003	-0.005	47.376	0.000	0.000	0.000	0.000	0.000	0.000
449	A	460	ALA	0	0.017	0.029	49.311	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	461	TRP	0	-0.053	-0.044	51.229	0.002	0.002	0.000	0.000	0.000	0.000
451	A	462	LYS	1	0.799	0.884	54.124	0.006	0.006	0.000	0.000	0.000	0.000
452	A	463	GLU	-1	-0.807	-0.881	56.490	-0.013	-0.013	0.000	0.000	0.000	0.000
453	A	464	SER	0	0.043	0.022	58.261	0.000	0.000	0.000	0.000	0.000	0.000
454	A	465	ALA	0	0.058	0.016	59.116	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	466	SER	0	-0.066	-0.031	60.825	0.000	0.000	0.000	0.000	0.000	0.000
456	A	467	GLU	-1	-0.782	-0.862	63.638	-0.013	-0.013	0.000	0.000	0.000	0.000
457	A	468	ILE	0	-0.017	-0.013	58.729	0.000	0.000	0.000	0.000	0.000	0.000
458	A	469	ILE	0	-0.048	-0.015	61.568	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	470	LYS	1	0.807	0.909	64.646	0.015	0.015	0.000	0.000	0.000	0.000
460	A	471	TYR	0	-0.027	-0.051	66.470	0.000	0.000	0.000	0.000	0.000	0.000
461	A	472	SER	0	-0.027	-0.008	71.052	0.001	0.001	0.000	0.000	0.000	0.000
462	A	473	GLU	-1	-0.840	-0.920	74.570	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	474	SER	0	-0.078	-0.058	77.389	0.000	0.000	0.000	0.000	0.000	0.000
464	A	475	GLY	0	-0.027	-0.006	73.733	0.000	0.000	0.000	0.000	0.000	0.000
465	A	476	GLN	0	-0.047	-0.017	72.136	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	477	LEU	0	-0.014	0.006	64.626	0.001	0.001	0.000	0.000	0.000	0.000
467	A	478	ILE	0	-0.054	-0.046	69.037	0.000	0.000	0.000	0.000	0.000	0.000
468	A	479	ASP	-1	-0.868	-0.949	64.468	-0.020	-0.020	0.000	0.000	0.000	0.000
469	A	480	VAL	0	-0.012	0.002	59.996	0.001	0.001	0.000	0.000	0.000	0.000
470	A	481	ASN	0	0.055	0.043	60.186	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	482	LEU	0	0.048	0.016	54.915	0.001	0.001	0.000	0.000	0.000	0.000
472	A	483	ASP	-1	-0.793	-0.851	55.990	-0.024	-0.024	0.000	0.000	0.000	0.000
473	A	484	ARG	1	0.748	0.868	56.424	0.016	0.016	0.000	0.000	0.000	0.000
474	A	485	LYS	1	0.837	0.899	55.641	0.021	0.021	0.000	0.000	0.000	0.000
475	A	486	ASN	0	0.067	0.026	52.318	0.002	0.002	0.000	0.000	0.000	0.000
476	A	487	PRO	0	0.011	0.029	55.656	0.000	0.000	0.000	0.000	0.000	0.000
477	A	488	ASN	0	-0.053	-0.032	54.735	0.002	0.002	0.000	0.000	0.000	0.000
478	A	489	SER	0	-0.089	-0.049	54.834	0.000	0.000	0.000	0.000	0.000	0.000
479	A	490	LEU	0	0.041	0.002	55.976	0.001	0.001	0.000	0.000	0.000	0.000
480	A	491	GLU	-1	-0.911	-0.971	55.994	-0.016	-0.016	0.000	0.000	0.000	0.000
481	A	492	VAL	0	-0.054	-0.029	58.974	0.000	0.000	0.000	0.000	0.000	0.000
482	A	493	LEU	0	-0.056	-0.011	60.081	0.001	0.001	0.000	0.000	0.000	0.000
483	A	494	GLU	-1	-0.982	-0.986	62.738	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	495	HIS	0	-0.062	-0.014	62.635	-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:12:ALA)