FMO DATABASE

FMODB ID: K2323

Calculation Name: 2X6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9W1M7

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	548
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12008461.834936
FMO2-HF: Nuclear repulsion	11783984.477321
FMO2-HF: Total energy	-224477.357614
FMO2-MP2: Total energy	-225127.897027

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:291:ALA)

Summations of interaction energy for fragment #1(A:291:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.664	-1.617	8.297	-4.418	-6.926	0.006

Interaction energy analysis for fragmet #1(A:291:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.008

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	293	ILE	0	0.096	0.063	3.027	-2.288	0.875	0.009	-1.635	-1.537	0.000
4	A	294	ARG	1	0.762	0.892	1.995	-0.430	-2.315	7.753	-1.993	-3.875	0.004
5	A	295	ASP	-1	-0.812	-0.908	4.027	-2.876	-2.352	0.007	-0.143	-0.388	0.000
6	A	296	GLN	0	0.025	0.010	5.091	0.728	0.834	-0.001	-0.006	-0.099	0.000
7	A	297	LEU	0	-0.008	-0.008	7.382	0.297	0.297	0.000	0.000	0.000	0.000
8	A	298	HIS	0	0.011	0.031	6.858	0.476	0.476	0.000	0.000	0.000	0.000
9	A	299	THR	0	0.018	0.006	8.825	0.221	0.221	0.000	0.000	0.000	0.000
10	A	300	ILE	0	0.007	0.010	10.735	0.115	0.115	0.000	0.000	0.000	0.000
11	A	301	VAL	0	0.057	0.017	12.139	0.077	0.077	0.000	0.000	0.000	0.000
12	A	302	TYR	0	-0.004	-0.008	8.778	0.011	0.011	0.000	0.000	0.000	0.000
13	A	303	ARG	1	0.897	0.934	14.154	0.409	0.409	0.000	0.000	0.000	0.000
14	A	304	TYR	0	0.019	0.026	16.146	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	305	PRO	0	0.007	0.019	16.743	0.024	0.024	0.000	0.000	0.000	0.000
16	A	306	PRO	0	-0.063	-0.030	19.708	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	307	THR	0	0.023	-0.016	22.435	0.007	0.007	0.000	0.000	0.000	0.000
18	A	308	TYR	0	-0.050	-0.013	20.774	0.005	0.005	0.000	0.000	0.000	0.000
19	A	309	VAL	0	0.042	0.013	21.956	0.004	0.004	0.000	0.000	0.000	0.000
20	A	310	LEU	0	-0.067	-0.036	17.692	0.009	0.009	0.000	0.000	0.000	0.000
21	A	311	SER	0	-0.063	-0.009	16.789	0.001	0.001	0.000	0.000	0.000	0.000
22	A	312	SER	0	0.041	-0.013	17.036	0.000	0.000	0.000	0.000	0.000	0.000
23	A	313	GLU	-1	-0.798	-0.885	14.274	0.223	0.223	0.000	0.000	0.000	0.000
24	A	314	GLU	-1	-0.886	-0.945	12.332	0.145	0.145	0.000	0.000	0.000	0.000
25	A	315	GLN	0	0.080	-0.013	12.517	0.055	0.055	0.000	0.000	0.000	0.000
26	A	316	ASP	-1	-0.790	-0.896	13.130	0.452	0.452	0.000	0.000	0.000	0.000
27	A	317	LEU	0	-0.161	-0.091	8.470	0.201	0.201	0.000	0.000	0.000	0.000
28	A	318	VAL	0	0.016	-0.026	8.947	0.179	0.179	0.000	0.000	0.000	0.000
29	A	319	TRP	0	0.003	0.004	10.486	0.074	0.074	0.000	0.000	0.000	0.000
30	A	320	LYS	1	0.924	0.959	7.869	-0.963	-0.963	0.000	0.000	0.000	0.000
31	A	321	PHE	0	-0.018	-0.027	2.724	-1.419	-0.280	0.529	-0.641	-1.027	0.002
32	A	322	ARG	1	0.660	0.783	8.001	-0.447	-0.447	0.000	0.000	0.000	0.000
33	A	323	PHE	0	-0.022	-0.011	11.420	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	324	TYR	0	-0.051	-0.009	7.776	0.049	0.049	0.000	0.000	0.000	0.000
35	A	325	LEU	0	-0.030	-0.034	6.101	-0.214	-0.214	0.000	0.000	0.000	0.000
36	A	326	SER	0	0.051	0.031	9.810	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	327	SER	0	-0.074	-0.035	9.787	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	328	HIS	0	0.012	0.000	11.771	0.017	0.017	0.000	0.000	0.000	0.000
39	A	329	LYS	1	0.897	0.924	15.100	0.185	0.185	0.000	0.000	0.000	0.000
40	A	330	LYS	1	0.834	0.897	16.182	0.179	0.179	0.000	0.000	0.000	0.000
41	A	331	ALA	0	-0.001	-0.007	12.674	0.015	0.015	0.000	0.000	0.000	0.000
42	A	332	LEU	0	-0.001	0.021	14.551	0.042	0.042	0.000	0.000	0.000	0.000
43	A	333	THR	0	-0.038	-0.027	17.346	0.026	0.026	0.000	0.000	0.000	0.000
44	A	334	LYS	1	0.832	0.897	14.980	0.164	0.164	0.000	0.000	0.000	0.000
45	A	335	PHE	0	0.014	0.007	14.875	0.036	0.036	0.000	0.000	0.000	0.000
46	A	336	LEU	0	-0.025	-0.046	16.203	0.030	0.030	0.000	0.000	0.000	0.000
47	A	337	LYS	1	0.868	0.938	19.083	0.023	0.023	0.000	0.000	0.000	0.000
48	A	338	CYM	-1	-0.782	-0.736	17.412	0.159	0.159	0.000	0.000	0.000	0.000
49	A	339	ILE	0	-0.006	0.030	18.158	0.011	0.011	0.000	0.000	0.000	0.000
50	A	340	ASN	0	-0.092	-0.056	21.218	0.003	0.003	0.000	0.000	0.000	0.000
51	A	341	TRP	0	0.112	0.051	22.929	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	342	LYS	1	0.850	0.913	24.841	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	343	LEU	0	0.015	0.025	25.414	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	344	GLU	-1	-0.886	-0.951	26.191	0.107	0.107	0.000	0.000	0.000	0.000
55	A	345	ASP	-1	-0.946	-0.972	25.273	0.203	0.203	0.000	0.000	0.000	0.000
56	A	346	GLU	-1	-0.863	-0.940	20.733	0.280	0.280	0.000	0.000	0.000	0.000
57	A	347	VAL	0	-0.028	-0.021	22.366	0.000	0.000	0.000	0.000	0.000	0.000
58	A	348	THR	0	-0.024	-0.022	24.505	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	349	GLN	0	0.033	0.024	17.500	0.013	0.013	0.000	0.000	0.000	0.000
60	A	350	ALA	0	0.031	0.009	19.743	0.005	0.005	0.000	0.000	0.000	0.000
61	A	351	LEU	0	-0.051	-0.025	20.819	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	352	TRP	0	-0.002	0.007	18.220	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	353	MET	0	-0.024	-0.003	14.362	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	354	LEU	0	-0.016	-0.003	18.973	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	355	ALA	0	-0.059	-0.027	21.175	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	356	ASN	0	-0.063	-0.030	19.372	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	357	TRP	0	-0.020	0.013	12.643	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	358	ALA	0	-0.002	0.008	17.282	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	359	PRO	0	0.017	-0.001	18.996	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	360	MET	0	-0.011	0.010	21.616	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	361	ASP	-1	-0.770	-0.854	22.453	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	362	VAL	0	0.048	0.019	24.597	0.008	0.008	0.000	0.000	0.000	0.000
73	A	363	GLU	-1	-0.802	-0.900	25.761	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	364	ASP	-1	-0.857	-0.909	21.714	-0.117	-0.117	0.000	0.000	0.000	0.000
75	A	365	ALA	0	-0.012	-0.018	24.646	0.013	0.013	0.000	0.000	0.000	0.000
76	A	366	LEU	0	0.002	-0.002	26.883	0.011	0.011	0.000	0.000	0.000	0.000
77	A	367	GLU	-1	-0.796	-0.882	23.319	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	368	LEU	0	-0.049	-0.019	23.815	0.009	0.009	0.000	0.000	0.000	0.000
79	A	369	LEU	0	-0.054	-0.028	27.747	0.008	0.008	0.000	0.000	0.000	0.000
80	A	370	SER	0	-0.013	-0.011	28.722	0.004	0.004	0.000	0.000	0.000	0.000
81	A	371	PRO	0	0.028	0.014	31.265	0.005	0.005	0.000	0.000	0.000	0.000
82	A	372	THR	0	-0.045	-0.015	28.032	0.006	0.006	0.000	0.000	0.000	0.000
83	A	373	PHE	0	0.005	0.010	23.230	0.011	0.011	0.000	0.000	0.000	0.000
84	A	374	THR	0	0.042	0.004	28.767	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	375	HIS	0	0.040	0.017	27.618	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	376	PRO	0	0.095	0.030	30.034	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	377	GLN	0	0.003	0.016	28.089	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	378	VAL	0	0.064	0.023	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	379	ARG	1	0.865	0.942	27.566	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	380	LYS	1	0.906	0.950	30.788	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	381	TYR	0	0.041	0.017	22.652	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	382	ALA	0	0.057	0.036	28.325	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	383	VAL	0	-0.007	0.003	29.214	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	384	SER	0	-0.074	-0.042	29.081	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	385	ARG	1	0.816	0.889	25.385	0.045	0.045	0.000	0.000	0.000	0.000
96	A	386	LEU	0	0.000	0.005	29.249	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	387	ALA	0	-0.038	-0.014	32.343	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	388	GLN	0	0.006	0.017	28.318	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	389	ALA	0	0.008	0.008	32.160	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	390	PRO	0	0.020	0.017	33.266	0.006	0.006	0.000	0.000	0.000	0.000
101	A	391	ASP	-1	-0.781	-0.900	36.454	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	392	GLU	-1	-0.939	-0.968	38.419	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	393	ASP	-1	-0.941	-0.974	33.785	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	394	LEU	0	-0.038	-0.017	35.492	0.001	0.001	0.000	0.000	0.000	0.000
105	A	395	LEU	0	-0.027	-0.015	37.184	0.003	0.003	0.000	0.000	0.000	0.000
106	A	396	LEU	0	-0.027	-0.003	35.204	0.002	0.002	0.000	0.000	0.000	0.000
107	A	397	TYR	0	0.023	-0.017	30.675	0.002	0.002	0.000	0.000	0.000	0.000
108	A	398	LEU	0	0.008	0.025	36.532	0.004	0.004	0.000	0.000	0.000	0.000
109	A	399	LEU	0	0.009	0.008	39.509	0.004	0.004	0.000	0.000	0.000	0.000
110	A	400	GLN	0	0.073	0.020	35.242	0.003	0.003	0.000	0.000	0.000	0.000
111	A	401	LEU	0	-0.045	-0.009	34.512	0.004	0.004	0.000	0.000	0.000	0.000
112	A	402	VAL	0	0.004	-0.002	37.752	0.004	0.004	0.000	0.000	0.000	0.000
113	A	403	GLN	0	0.025	0.038	38.706	0.005	0.005	0.000	0.000	0.000	0.000
114	A	404	ALA	0	0.025	0.004	35.371	0.003	0.003	0.000	0.000	0.000	0.000
115	A	405	LEU	0	-0.063	-0.026	37.162	0.004	0.004	0.000	0.000	0.000	0.000
116	A	406	LYS	1	0.806	0.900	39.874	0.012	0.012	0.000	0.000	0.000	0.000
117	A	407	TYR	0	-0.033	-0.050	35.271	0.002	0.002	0.000	0.000	0.000	0.000
118	A	408	GLU	-1	-0.874	-0.937	36.455	0.012	0.012	0.000	0.000	0.000	0.000
119	A	409	ASP	-1	-0.858	-0.927	37.032	0.029	0.029	0.000	0.000	0.000	0.000
120	A	410	PRO	0	0.061	0.014	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	411	ARG	1	0.937	0.975	42.400	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	412	HIS	0	0.016	-0.006	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	413	ILE	0	0.024	0.016	41.982	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	414	VAL	0	0.012	-0.010	44.826	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	415	HIS	0	-0.049	-0.018	45.318	0.000	0.000	0.000	0.000	0.000	0.000
126	A	416	LEU	0	-0.001	0.012	44.996	0.000	0.000	0.000	0.000	0.000	0.000
127	A	417	HIS	0	0.022	-0.017	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	418	GLY	0	0.003	-0.001	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	419	CYS	0	-0.058	0.001	49.043	0.000	0.000	0.000	0.000	0.000	0.000
130	A	420	ILE	0	-0.051	-0.012	48.957	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	421	PHE	0	-0.081	-0.068	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	532	ASN	0	0.015	0.009	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	533	LEU	0	0.068	0.027	34.898	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	534	CYS	0	0.009	0.010	37.469	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	535	THR	0	-0.028	-0.021	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	536	PHE	0	0.004	0.004	36.573	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	537	LEU	0	0.022	0.015	38.636	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	538	ILE	0	0.015	0.015	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	539	GLN	0	-0.025	-0.005	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	540	ARG	1	0.860	0.913	36.361	0.032	0.032	0.000	0.000	0.000	0.000
141	A	541	ALA	0	0.002	0.014	42.806	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	542	CYS	0	-0.092	-0.060	45.374	0.000	0.000	0.000	0.000	0.000	0.000
143	A	543	THR	0	-0.076	-0.033	43.827	0.000	0.000	0.000	0.000	0.000	0.000
144	A	544	ASN	0	0.011	-0.008	43.729	0.000	0.000	0.000	0.000	0.000	0.000
145	A	545	ALA	0	0.058	0.017	46.920	0.001	0.001	0.000	0.000	0.000	0.000
146	A	546	THR	0	0.009	0.006	46.357	0.001	0.001	0.000	0.000	0.000	0.000
147	A	547	LEU	0	0.030	0.009	41.402	0.000	0.000	0.000	0.000	0.000	0.000
148	A	548	ALA	0	0.011	0.010	45.482	0.001	0.001	0.000	0.000	0.000	0.000
149	A	549	ASN	0	-0.029	0.001	48.289	0.003	0.003	0.000	0.000	0.000	0.000
150	A	550	TYR	0	-0.020	-0.030	45.460	0.000	0.000	0.000	0.000	0.000	0.000
151	A	551	PHE	0	0.030	0.022	43.489	0.001	0.001	0.000	0.000	0.000	0.000
152	A	552	TYR	0	0.031	0.005	46.356	0.002	0.002	0.000	0.000	0.000	0.000
153	A	553	TRP	0	-0.026	-0.034	49.742	0.002	0.002	0.000	0.000	0.000	0.000
154	A	554	TYR	0	0.011	0.000	43.044	0.000	0.000	0.000	0.000	0.000	0.000
155	A	555	LEU	0	0.012	0.010	45.744	0.001	0.001	0.000	0.000	0.000	0.000
156	A	556	SER	0	-0.058	-0.043	48.503	0.002	0.002	0.000	0.000	0.000	0.000
157	A	557	ILE	0	-0.036	0.000	48.025	0.001	0.001	0.000	0.000	0.000	0.000
158	A	558	GLU	-1	-0.863	-0.936	45.731	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	559	VAL	0	-0.073	-0.016	49.447	0.002	0.002	0.000	0.000	0.000	0.000
160	A	560	GLU	-1	-0.826	-0.896	52.247	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	561	GLU	-1	-0.916	-0.964	53.914	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	562	VAL	0	-0.030	-0.020	50.302	0.000	0.000	0.000	0.000	0.000	0.000
163	A	563	GLU	-1	-0.849	-0.941	51.489	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	564	SER	0	-0.016	0.003	50.399	0.000	0.000	0.000	0.000	0.000	0.000
165	A	565	VAL	0	-0.054	-0.009	52.475	0.002	0.002	0.000	0.000	0.000	0.000
166	A	566	ARG	1	0.821	0.890	53.481	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	567	LYS	1	1.002	0.980	48.187	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	568	GLN	0	-0.032	-0.007	44.226	0.002	0.002	0.000	0.000	0.000	0.000
169	A	569	ASP	-1	-0.829	-0.921	47.373	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	570	GLU	-1	-0.819	-0.901	49.135	0.006	0.006	0.000	0.000	0.000	0.000
171	A	571	ARG	1	0.917	0.974	47.037	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	572	ALA	0	0.033	0.013	45.594	0.000	0.000	0.000	0.000	0.000	0.000
173	A	573	HIS	0	0.023	0.022	46.953	0.000	0.000	0.000	0.000	0.000	0.000
174	A	574	ASP	-1	-0.866	-0.941	50.148	0.005	0.005	0.000	0.000	0.000	0.000
175	A	575	MET	0	-0.105	-0.035	43.577	0.000	0.000	0.000	0.000	0.000	0.000
176	A	576	TYR	0	0.051	-0.013	42.697	0.000	0.000	0.000	0.000	0.000	0.000
177	A	577	ALA	0	-0.006	-0.003	48.285	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	578	MET	0	-0.038	-0.014	48.996	0.000	0.000	0.000	0.000	0.000	0.000
179	A	579	VAL	0	0.015	0.003	45.217	0.000	0.000	0.000	0.000	0.000	0.000
180	A	580	LEU	0	0.015	0.007	48.310	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	581	LYS	1	0.888	0.948	51.049	0.002	0.002	0.000	0.000	0.000	0.000
182	A	582	MET	0	-0.011	0.032	46.930	0.000	0.000	0.000	0.000	0.000	0.000
183	A	583	PHE	0	0.010	-0.005	48.665	0.000	0.000	0.000	0.000	0.000	0.000
184	A	584	LEU	0	0.010	-0.008	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	585	LYS	1	0.847	0.926	53.742	0.001	0.001	0.000	0.000	0.000	0.000
186	A	586	VAL	0	0.020	0.004	49.357	0.000	0.000	0.000	0.000	0.000	0.000
187	A	587	LEU	0	-0.035	-0.019	50.921	0.000	0.000	0.000	0.000	0.000	0.000
188	A	588	GLU	-1	-0.910	-0.940	53.864	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	589	ASN	0	0.036	-0.002	55.369	0.000	0.000	0.000	0.000	0.000	0.000
190	A	590	GLY	0	0.044	0.054	53.938	0.000	0.000	0.000	0.000	0.000	0.000
191	A	591	ASN	0	0.015	-0.021	52.672	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	592	PHE	0	-0.010	-0.002	56.632	0.000	0.000	0.000	0.000	0.000	0.000
193	A	593	ASN	0	0.013	-0.001	52.916	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	594	LEU	0	-0.015	0.011	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	595	ARG	1	0.919	0.976	53.943	0.006	0.006	0.000	0.000	0.000	0.000
196	A	596	GLY	0	0.018	0.012	57.202	0.000	0.000	0.000	0.000	0.000	0.000
197	A	597	ILE	0	0.022	0.016	50.590	0.000	0.000	0.000	0.000	0.000	0.000
198	A	598	PHE	0	0.032	0.018	54.855	0.000	0.000	0.000	0.000	0.000	0.000
199	A	599	TYR	0	-0.007	-0.026	56.712	0.000	0.000	0.000	0.000	0.000	0.000
200	A	600	ASN	0	-0.015	-0.016	56.561	0.000	0.000	0.000	0.000	0.000	0.000
201	A	601	LEU	0	0.033	0.030	52.488	0.000	0.000	0.000	0.000	0.000	0.000
202	A	602	ARG	1	0.858	0.908	56.672	0.009	0.009	0.000	0.000	0.000	0.000
203	A	603	LYS	1	0.843	0.921	60.105	0.015	0.015	0.000	0.000	0.000	0.000
204	A	604	GLN	0	0.005	-0.002	54.091	0.001	0.001	0.000	0.000	0.000	0.000
205	A	605	ARG	1	0.861	0.927	56.389	0.012	0.012	0.000	0.000	0.000	0.000
206	A	606	ARG	0	0.078	0.057	59.884	0.000	0.000	0.000	0.000	0.000	0.000
207	A	607	PHE	0	-0.009	0.000	61.653	0.000	0.000	0.000	0.000	0.000	0.000
208	A	608	ILE	0	0.017	0.000	58.080	0.000	0.000	0.000	0.000	0.000	0.000
209	A	609	ASP	-1	-0.827	-0.906	61.546	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	610	GLU	-1	-0.828	-0.908	63.857	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	611	LEU	0	-0.014	0.006	62.139	0.000	0.000	0.000	0.000	0.000	0.000
212	A	612	VAL	0	-0.002	-0.007	61.569	0.000	0.000	0.000	0.000	0.000	0.000
213	A	613	LYS	1	0.809	0.899	64.590	0.010	0.010	0.000	0.000	0.000	0.000
214	A	614	LEU	0	0.031	0.022	68.124	0.000	0.000	0.000	0.000	0.000	0.000
215	A	615	VAL	0	0.028	0.010	64.033	0.000	0.000	0.000	0.000	0.000	0.000
216	A	616	LYS	1	0.928	0.969	64.057	0.011	0.011	0.000	0.000	0.000	0.000
217	A	617	LEU	0	-0.042	-0.010	68.491	0.000	0.000	0.000	0.000	0.000	0.000
218	A	618	VAL	0	-0.030	-0.005	69.283	0.000	0.000	0.000	0.000	0.000	0.000
219	A	619	ALA	0	-0.029	-0.018	67.649	0.000	0.000	0.000	0.000	0.000	0.000
220	A	620	LYS	1	0.940	0.965	69.651	0.009	0.009	0.000	0.000	0.000	0.000
221	A	621	GLU	-1	-0.843	-0.897	72.889	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	622	PRO	0	0.010	0.023	74.136	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	623	GLY	0	0.028	-0.007	74.947	0.000	0.000	0.000	0.000	0.000	0.000
224	A	624	ASN	0	0.023	0.006	72.896	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	625	ARG	1	0.982	0.978	66.800	0.021	0.021	0.000	0.000	0.000	0.000
226	A	626	ASN	0	0.038	0.004	70.824	0.000	0.000	0.000	0.000	0.000	0.000
227	A	627	LYS	1	0.939	0.995	73.330	0.013	0.013	0.000	0.000	0.000	0.000
228	A	628	LYS	1	0.848	0.934	70.580	0.014	0.014	0.000	0.000	0.000	0.000
229	A	629	THR	0	0.025	-0.007	69.526	0.000	0.000	0.000	0.000	0.000	0.000
230	A	630	GLU	-1	-0.900	-0.935	71.388	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	631	LYS	1	0.841	0.919	74.081	0.012	0.012	0.000	0.000	0.000	0.000
232	A	632	PHE	0	0.023	-0.009	65.688	0.000	0.000	0.000	0.000	0.000	0.000
233	A	633	GLN	0	-0.022	-0.017	71.110	0.001	0.001	0.000	0.000	0.000	0.000
234	A	634	LYS	1	0.819	0.885	72.999	0.012	0.012	0.000	0.000	0.000	0.000
235	A	635	LEU	0	-0.018	-0.017	72.747	0.000	0.000	0.000	0.000	0.000	0.000
236	A	636	LEU	0	-0.048	-0.006	67.977	0.000	0.000	0.000	0.000	0.000	0.000
237	A	637	ALA	0	-0.003	-0.014	72.129	0.000	0.000	0.000	0.000	0.000	0.000
238	A	638	GLU	-1	-0.844	-0.894	75.257	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	639	GLN	0	0.001	0.019	75.319	0.000	0.000	0.000	0.000	0.000	0.000
240	A	640	ASP	-1	-0.949	-0.983	75.443	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	641	MET	0	0.005	0.028	75.306	0.000	0.000	0.000	0.000	0.000	0.000
242	A	642	PHE	0	-0.054	-0.034	71.090	0.000	0.000	0.000	0.000	0.000	0.000
243	A	643	LYS	1	0.893	0.937	69.995	0.008	0.008	0.000	0.000	0.000	0.000
244	A	644	VAL	0	-0.012	0.006	67.010	0.000	0.000	0.000	0.000	0.000	0.000
245	A	645	ASN	0	0.042	0.012	70.165	0.000	0.000	0.000	0.000	0.000	0.000
246	A	646	PHE	0	0.058	0.009	66.286	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	647	THR	0	-0.008	0.004	69.415	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	648	ASN	0	-0.015	-0.015	70.440	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	649	PHE	0	-0.028	0.002	63.632	0.001	0.001	0.000	0.000	0.000	0.000
250	A	650	GLU	-1	-0.850	-0.923	65.967	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	651	PRO	0	-0.004	-0.012	62.550	0.000	0.000	0.000	0.000	0.000	0.000
252	A	652	ILE	0	-0.045	-0.012	59.104	0.001	0.001	0.000	0.000	0.000	0.000
253	A	653	PRO	0	0.001	0.025	55.125	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	654	PHE	0	0.028	0.017	55.379	0.001	0.001	0.000	0.000	0.000	0.000
255	A	655	PRO	0	0.029	0.008	53.498	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	656	LEU	0	-0.010	0.010	51.032	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	657	ASP	-1	-0.806	-0.890	50.185	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	658	PRO	0	-0.019	0.002	49.676	0.001	0.001	0.000	0.000	0.000	0.000
259	A	659	GLU	-1	-0.883	-0.956	49.885	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	660	ILE	0	-0.063	-0.002	52.780	0.000	0.000	0.000	0.000	0.000	0.000
261	A	661	TYR	0	0.005	-0.004	56.116	0.002	0.002	0.000	0.000	0.000	0.000
262	A	662	ILE	0	-0.015	-0.013	59.165	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	663	THR	0	0.001	-0.018	61.725	0.001	0.001	0.000	0.000	0.000	0.000
264	A	664	LYS	1	0.904	0.957	65.255	0.018	0.018	0.000	0.000	0.000	0.000
265	A	665	ILE	0	0.011	0.012	64.844	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	666	VAL	0	0.018	0.007	67.348	0.001	0.001	0.000	0.000	0.000	0.000
267	A	667	PRO	0	0.005	-0.001	69.286	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	668	MET	0	0.043	0.008	71.279	0.000	0.000	0.000	0.000	0.000	0.000
269	A	669	ARG	1	0.804	0.883	65.074	0.024	0.024	0.000	0.000	0.000	0.000
270	A	670	THR	0	-0.100	-0.022	66.709	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	671	SER	0	0.051	0.018	65.784	0.000	0.000	0.000	0.000	0.000	0.000
272	A	672	LEU	0	-0.003	0.006	64.967	0.000	0.000	0.000	0.000	0.000	0.000
273	A	673	PHE	0	0.008	0.004	59.405	0.000	0.000	0.000	0.000	0.000	0.000
274	A	674	LYS	1	0.800	0.878	60.125	0.029	0.029	0.000	0.000	0.000	0.000
275	A	675	SER	0	-0.040	-0.015	59.676	0.000	0.000	0.000	0.000	0.000	0.000
276	A	676	ALA	0	0.046	0.029	61.211	0.001	0.001	0.000	0.000	0.000	0.000
277	A	677	LEU	0	0.028	0.035	58.001	0.001	0.001	0.000	0.000	0.000	0.000
278	A	678	MET	0	-0.035	-0.024	61.872	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	679	PRO	0	0.015	0.013	58.983	0.001	0.001	0.000	0.000	0.000	0.000
280	A	680	ALA	0	0.038	0.018	61.539	0.000	0.000	0.000	0.000	0.000	0.000
281	A	681	LYS	1	0.896	0.966	60.695	0.027	0.027	0.000	0.000	0.000	0.000
282	A	682	LEU	0	-0.038	-0.035	61.531	0.001	0.001	0.000	0.000	0.000	0.000
283	A	683	THR	0	-0.018	-0.008	62.094	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	684	PHE	0	-0.002	-0.022	60.146	0.001	0.001	0.000	0.000	0.000	0.000
285	A	685	VAL	0	0.024	0.012	63.778	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	686	THR	0	-0.040	-0.023	59.472	0.000	0.000	0.000	0.000	0.000	0.000
287	A	687	SER	0	0.003	-0.003	60.659	0.000	0.000	0.000	0.000	0.000	0.000
288	A	688	ILE	0	0.016	0.012	58.354	0.000	0.000	0.000	0.000	0.000	0.000
289	A	689	ALA	0	-0.006	-0.007	62.715	0.000	0.000	0.000	0.000	0.000	0.000
290	A	690	HIS	0	-0.003	-0.002	65.595	0.000	0.000	0.000	0.000	0.000	0.000
291	A	691	HIS	0	0.014	0.017	60.143	0.000	0.000	0.000	0.000	0.000	0.000
292	A	692	GLU	-1	-0.742	-0.848	62.378	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	693	TYR	0	-0.035	-0.023	52.817	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	694	ALA	0	-0.002	-0.003	58.585	0.001	0.001	0.000	0.000	0.000	0.000
295	A	695	ALA	0	-0.039	-0.009	56.734	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	696	ILE	0	-0.010	-0.004	55.810	0.001	0.001	0.000	0.000	0.000	0.000
297	A	697	PHE	0	0.007	0.002	57.515	0.000	0.000	0.000	0.000	0.000	0.000
298	A	698	LYS	1	0.838	0.921	54.256	0.026	0.026	0.000	0.000	0.000	0.000
299	A	699	HIS	0	0.007	-0.018	58.363	0.001	0.001	0.000	0.000	0.000	0.000
300	A	700	GLY	0	-0.002	-0.014	58.657	0.001	0.001	0.000	0.000	0.000	0.000
301	A	701	ASP	-1	-0.813	-0.905	54.198	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	702	ASP	-1	-0.827	-0.898	50.730	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	703	LEU	0	-0.008	0.004	50.889	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	704	ARG	1	0.862	0.902	46.603	0.013	0.013	0.000	0.000	0.000	0.000
305	A	705	GLN	0	0.001	-0.001	44.840	0.000	0.000	0.000	0.000	0.000	0.000
306	A	706	ASP	-1	-0.830	-0.918	44.769	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	707	GLN	0	0.003	0.003	44.671	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	708	LEU	0	0.009	0.023	38.633	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	709	ILE	0	0.033	0.009	40.716	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	710	LEU	0	0.005	0.002	41.515	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	711	GLN	0	-0.060	-0.028	37.493	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	712	MET	0	0.002	-0.008	33.955	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	713	ILE	0	-0.019	-0.009	37.435	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	714	THR	0	-0.025	-0.034	39.126	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	715	LEU	0	-0.031	-0.013	32.442	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	716	MET	0	0.012	0.000	34.194	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	717	ASP	-1	-0.831	-0.900	35.332	-0.079	-0.079	0.000	0.000	0.000	0.000
318	A	718	LYS	1	0.958	0.970	35.132	0.064	0.064	0.000	0.000	0.000	0.000
319	A	719	LEU	0	-0.050	-0.011	29.509	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	720	LEU	0	-0.005	0.001	32.129	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	721	ARG	1	0.901	0.931	34.190	0.071	0.071	0.000	0.000	0.000	0.000
322	A	722	ARG	1	0.906	0.976	28.557	0.115	0.115	0.000	0.000	0.000	0.000
323	A	723	GLU	-1	-0.883	-0.921	28.118	-0.165	-0.165	0.000	0.000	0.000	0.000
324	A	724	ASN	0	-0.081	-0.043	31.730	0.000	0.000	0.000	0.000	0.000	0.000
325	A	725	LEU	0	-0.020	-0.006	33.612	0.003	0.003	0.000	0.000	0.000	0.000
326	A	726	ASP	-1	-0.803	-0.900	36.474	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	727	LEU	0	-0.013	-0.016	37.584	0.002	0.002	0.000	0.000	0.000	0.000
328	A	728	LYS	1	0.861	0.926	41.376	0.074	0.074	0.000	0.000	0.000	0.000
329	A	729	LEU	0	0.048	0.059	39.609	0.004	0.004	0.000	0.000	0.000	0.000
330	A	730	THR	0	-0.037	-0.032	43.959	0.000	0.000	0.000	0.000	0.000	0.000
331	A	731	PRO	0	-0.003	0.023	42.530	0.002	0.002	0.000	0.000	0.000	0.000
332	A	732	TYR	0	0.020	0.017	44.816	0.001	0.001	0.000	0.000	0.000	0.000
333	A	733	LYS	1	0.904	0.934	46.824	0.039	0.039	0.000	0.000	0.000	0.000
334	A	734	VAL	0	0.018	0.005	47.655	0.002	0.002	0.000	0.000	0.000	0.000
335	A	735	LEU	0	-0.045	-0.012	48.163	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	736	ALA	0	0.001	-0.003	49.716	0.001	0.001	0.000	0.000	0.000	0.000
337	A	737	THR	0	-0.041	-0.025	51.553	0.000	0.000	0.000	0.000	0.000	0.000
338	A	738	SER	0	-0.010	-0.010	53.438	0.001	0.001	0.000	0.000	0.000	0.000
339	A	739	SER	0	0.021	0.005	53.157	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	740	LYS	1	0.846	0.914	54.353	0.013	0.013	0.000	0.000	0.000	0.000
341	A	741	HIS	0	0.015	-0.004	56.490	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	742	GLY	0	0.040	0.027	54.192	0.000	0.000	0.000	0.000	0.000	0.000
343	A	743	PHE	0	-0.040	-0.018	53.937	0.001	0.001	0.000	0.000	0.000	0.000
344	A	744	LEU	0	0.061	0.026	51.620	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	745	GLN	0	-0.003	-0.006	50.131	0.000	0.000	0.000	0.000	0.000	0.000
346	A	746	TYR	0	-0.052	-0.057	53.237	0.000	0.000	0.000	0.000	0.000	0.000
347	A	747	VAL	0	0.007	0.004	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	748	ASP	-1	-0.847	-0.893	54.550	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	749	SER	0	-0.061	-0.046	54.674	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	750	CYS	0	-0.050	-0.008	56.743	0.002	0.002	0.000	0.000	0.000	0.000
351	A	751	THR	0	0.035	0.021	56.547	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	752	VAL	0	0.063	0.021	53.886	0.000	0.000	0.000	0.000	0.000	0.000
353	A	753	ALA	0	0.036	0.017	57.168	0.000	0.000	0.000	0.000	0.000	0.000
354	A	754	GLU	-1	-0.806	-0.895	60.107	-0.029	-0.029	0.000	0.000	0.000	0.000
355	A	755	VAL	0	-0.011	-0.009	58.463	0.001	0.001	0.000	0.000	0.000	0.000
356	A	756	LEU	0	-0.041	-0.015	58.259	0.000	0.000	0.000	0.000	0.000	0.000
357	A	757	ALA	0	-0.021	0.012	62.003	0.001	0.001	0.000	0.000	0.000	0.000
358	A	758	ARG	1	0.846	0.918	64.718	0.027	0.027	0.000	0.000	0.000	0.000
359	A	759	GLU	-1	-0.810	-0.905	63.411	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	760	GLY	0	0.019	0.019	64.094	0.000	0.000	0.000	0.000	0.000	0.000
361	A	761	ASN	0	0.041	0.000	59.920	0.000	0.000	0.000	0.000	0.000	0.000
362	A	762	ILE	0	0.071	0.033	54.395	0.000	0.000	0.000	0.000	0.000	0.000
363	A	763	HIS	0	0.002	0.013	55.084	0.002	0.002	0.000	0.000	0.000	0.000
364	A	764	ASN	0	-0.036	-0.025	58.788	0.000	0.000	0.000	0.000	0.000	0.000
365	A	765	PHE	0	0.012	0.020	56.923	0.001	0.001	0.000	0.000	0.000	0.000
366	A	766	PHE	0	0.021	0.001	53.222	0.000	0.000	0.000	0.000	0.000	0.000
367	A	767	ARG	1	0.873	0.950	58.744	0.039	0.039	0.000	0.000	0.000	0.000
368	A	768	LYS	1	0.800	0.886	61.346	0.032	0.032	0.000	0.000	0.000	0.000
369	A	769	HIS	0	-0.105	-0.062	59.924	0.002	0.002	0.000	0.000	0.000	0.000
370	A	770	HIS	0	-0.017	-0.004	57.120	0.000	0.000	0.000	0.000	0.000	0.000
371	A	771	PRO	0	-0.003	0.021	59.569	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	772	CYS	0	-0.040	-0.034	58.169	0.000	0.000	0.000	0.000	0.000	0.000
373	A	773	ASP	-1	-0.902	-0.950	60.869	-0.038	-0.038	0.000	0.000	0.000	0.000
374	A	774	ASN	0	-0.055	-0.028	59.600	0.000	0.000	0.000	0.000	0.000	0.000
375	A	775	GLY	0	0.014	0.017	57.612	0.000	0.000	0.000	0.000	0.000	0.000
376	A	776	PRO	0	0.002	0.001	52.908	0.000	0.000	0.000	0.000	0.000	0.000
377	A	777	TYR	0	0.003	-0.004	53.440	0.001	0.001	0.000	0.000	0.000	0.000
378	A	778	GLY	0	0.072	0.034	58.449	0.002	0.002	0.000	0.000	0.000	0.000
379	A	779	ILE	0	-0.092	-0.033	56.150	0.001	0.001	0.000	0.000	0.000	0.000
380	A	780	SER	0	0.074	0.030	56.014	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	781	ALA	0	0.059	0.021	51.585	0.000	0.000	0.000	0.000	0.000	0.000
382	A	782	GLU	-1	-0.836	-0.921	50.019	-0.055	-0.055	0.000	0.000	0.000	0.000
383	A	783	VAL	0	0.029	0.026	50.107	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	784	MET	0	-0.033	-0.015	51.410	0.001	0.001	0.000	0.000	0.000	0.000
385	A	785	ASP	-1	-0.829	-0.889	45.619	-0.076	-0.076	0.000	0.000	0.000	0.000
386	A	786	THR	0	-0.061	-0.042	46.478	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	787	TYR	0	0.022	0.023	47.231	0.000	0.000	0.000	0.000	0.000	0.000
388	A	788	ILE	0	0.011	0.002	44.648	0.000	0.000	0.000	0.000	0.000	0.000
389	A	789	LYS	1	0.852	0.908	41.589	0.078	0.078	0.000	0.000	0.000	0.000
390	A	790	SER	0	-0.007	-0.014	42.766	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	791	CYS	0	-0.041	-0.013	44.500	0.001	0.001	0.000	0.000	0.000	0.000
392	A	792	ALA	0	0.019	0.004	40.333	0.000	0.000	0.000	0.000	0.000	0.000
393	A	793	GLY	0	0.017	-0.006	39.425	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	794	TYR	0	0.019	-0.004	40.185	0.000	0.000	0.000	0.000	0.000	0.000
395	A	795	CYS	0	-0.057	0.001	41.951	0.003	0.003	0.000	0.000	0.000	0.000
396	A	796	VAL	0	0.018	0.006	35.415	0.001	0.001	0.000	0.000	0.000	0.000
397	A	797	ILE	0	0.012	-0.010	37.221	0.000	0.000	0.000	0.000	0.000	0.000
398	A	798	THR	0	-0.034	-0.032	38.806	0.004	0.004	0.000	0.000	0.000	0.000
399	A	799	TYR	0	-0.044	-0.029	34.166	0.004	0.004	0.000	0.000	0.000	0.000
400	A	800	LEU	0	-0.012	0.000	32.863	0.001	0.001	0.000	0.000	0.000	0.000
401	A	801	LEU	0	-0.001	0.011	36.209	0.002	0.002	0.000	0.000	0.000	0.000
402	A	802	GLY	0	0.024	0.015	38.618	0.005	0.005	0.000	0.000	0.000	0.000
403	A	803	VAL	0	-0.034	-0.001	40.816	0.004	0.004	0.000	0.000	0.000	0.000
404	A	804	GLY	0	-0.009	-0.011	44.042	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	805	ASP	-1	-0.854	-0.952	47.055	-0.029	-0.029	0.000	0.000	0.000	0.000
406	A	806	ARG	1	0.748	0.875	46.895	0.039	0.039	0.000	0.000	0.000	0.000
407	A	807	HIS	0	-0.008	-0.023	50.742	0.000	0.000	0.000	0.000	0.000	0.000
408	A	808	LEU	0	0.044	0.012	53.902	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	809	ASP	-1	-0.869	-0.917	56.182	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	810	ASN	0	0.001	-0.018	51.856	0.000	0.000	0.000	0.000	0.000	0.000
411	A	811	LEU	0	-0.050	0.002	49.039	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	812	LEU	0	-0.026	-0.026	51.796	0.002	0.002	0.000	0.000	0.000	0.000
413	A	813	LEU	0	0.022	0.002	52.266	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	814	THR	0	-0.007	-0.014	52.631	0.001	0.001	0.000	0.000	0.000	0.000
415	A	815	THR	0	0.042	0.018	55.044	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	816	ASN	0	-0.034	-0.043	52.472	0.001	0.001	0.000	0.000	0.000	0.000
417	A	817	GLY	0	0.066	0.059	51.956	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	818	LYS	1	0.763	0.887	46.716	0.054	0.054	0.000	0.000	0.000	0.000
419	A	819	LEU	0	0.034	-0.009	47.351	0.002	0.002	0.000	0.000	0.000	0.000
420	A	820	PHE	0	-0.062	-0.051	47.473	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	821	HIS	0	0.037	0.029	46.457	0.004	0.004	0.000	0.000	0.000	0.000
422	A	822	ILE	0	-0.017	-0.018	48.507	0.000	0.000	0.000	0.000	0.000	0.000
423	A	823	ASP	-1	-0.857	-0.904	50.212	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	824	PHE	0	-0.003	-0.016	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	825	GLY	0	0.063	0.031	47.661	0.001	0.001	0.000	0.000	0.000	0.000
426	A	826	TYR	0	-0.033	-0.019	47.782	0.002	0.002	0.000	0.000	0.000	0.000
427	A	827	ILE	0	0.011	0.007	41.877	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	828	LEU	0	-0.024	-0.010	37.750	0.003	0.003	0.000	0.000	0.000	0.000
429	A	829	GLY	0	0.026	-0.001	41.129	0.002	0.002	0.000	0.000	0.000	0.000
430	A	830	ARG	1	0.859	0.955	42.993	0.025	0.025	0.000	0.000	0.000	0.000
431	A	831	ASP	-1	-0.741	-0.892	46.283	-0.035	-0.035	0.000	0.000	0.000	0.000
432	A	832	PRO	0	-0.072	-0.018	49.284	0.001	0.001	0.000	0.000	0.000	0.000
433	A	833	LYS	1	0.803	0.902	52.128	0.031	0.031	0.000	0.000	0.000	0.000
434	A	834	PRO	0	0.017	-0.001	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	835	MET	0	-0.055	-0.030	48.956	0.000	0.000	0.000	0.000	0.000	0.000
436	A	836	PRO	0	0.023	0.053	44.707	0.000	0.000	0.000	0.000	0.000	0.000
437	A	837	PRO	0	0.007	-0.021	46.547	0.002	0.002	0.000	0.000	0.000	0.000
438	A	838	PRO	0	0.013	-0.003	40.968	0.001	0.001	0.000	0.000	0.000	0.000
439	A	839	MET	0	0.002	0.020	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	840	LYS	1	0.839	0.926	43.595	0.047	0.047	0.000	0.000	0.000	0.000
441	A	841	LEU	0	0.012	0.001	45.274	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	842	SER	0	0.017	-0.033	48.869	0.001	0.001	0.000	0.000	0.000	0.000
443	A	843	LYS	1	0.876	0.915	52.368	0.035	0.035	0.000	0.000	0.000	0.000
444	A	844	GLU	-1	-0.822	-0.913	54.506	-0.039	-0.039	0.000	0.000	0.000	0.000
445	A	845	MET	0	0.012	0.018	48.564	0.000	0.000	0.000	0.000	0.000	0.000
446	A	846	VAL	0	0.041	0.017	49.379	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	847	GLU	-1	-0.844	-0.917	51.571	-0.040	-0.040	0.000	0.000	0.000	0.000
448	A	848	ALA	0	-0.029	0.000	53.181	0.000	0.000	0.000	0.000	0.000	0.000
449	A	849	MET	0	-0.046	-0.021	46.993	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	850	GLY	0	-0.013	0.004	51.379	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	851	GLY	0	-0.030	-0.009	52.859	0.001	0.001	0.000	0.000	0.000	0.000
452	A	852	ILE	0	0.009	-0.013	49.284	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	853	SER	0	-0.005	0.012	48.802	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	854	SER	0	0.023	0.004	49.036	0.001	0.001	0.000	0.000	0.000	0.000
455	A	855	GLU	-1	-0.893	-0.938	47.859	-0.068	-0.068	0.000	0.000	0.000	0.000
456	A	856	HIS	0	0.017	-0.013	46.663	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	857	HIS	0	0.049	0.027	46.520	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	858	HIS	0	-0.029	-0.021	41.276	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	859	GLU	-1	-0.777	-0.879	41.539	-0.096	-0.096	0.000	0.000	0.000	0.000
460	A	860	PHE	0	0.014	-0.002	41.966	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	861	ARG	1	0.774	0.858	40.670	0.072	0.072	0.000	0.000	0.000	0.000
462	A	862	LYS	1	0.854	0.929	37.484	0.092	0.092	0.000	0.000	0.000	0.000
463	A	863	GLN	0	-0.026	-0.029	36.904	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	864	CYS	0	-0.053	0.001	37.084	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	865	TYR	0	0.053	0.015	34.006	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	866	THR	0	0.026	0.016	32.329	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	867	ALA	0	0.015	0.020	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	868	TYR	0	-0.020	-0.028	31.957	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	869	LEU	0	-0.036	-0.012	27.702	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	870	HIS	0	-0.020	-0.020	27.716	-0.021	-0.021	0.000	0.000	0.000	0.000
471	A	871	LEU	0	-0.010	-0.008	28.483	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	872	ARG	1	0.796	0.896	25.253	0.161	0.161	0.000	0.000	0.000	0.000
473	A	873	ARG	1	0.860	0.934	23.573	0.196	0.196	0.000	0.000	0.000	0.000
474	A	874	HIS	0	-0.099	-0.049	24.223	-0.005	-0.005	0.000	0.000	0.000	0.000
475	A	875	ALA	0	0.077	0.028	25.176	0.014	0.014	0.000	0.000	0.000	0.000
476	A	876	ASN	0	0.007	-0.001	21.447	-0.005	-0.005	0.000	0.000	0.000	0.000
477	A	877	VAL	0	0.041	0.022	25.307	0.011	0.011	0.000	0.000	0.000	0.000
478	A	878	MET	0	-0.013	0.005	28.402	0.011	0.011	0.000	0.000	0.000	0.000
479	A	879	LEU	0	0.052	0.023	26.481	0.008	0.008	0.000	0.000	0.000	0.000
480	A	880	ASN	0	-0.028	-0.008	25.191	0.011	0.011	0.000	0.000	0.000	0.000
481	A	881	LEU	0	-0.028	-0.009	29.344	0.008	0.008	0.000	0.000	0.000	0.000
482	A	882	PHE	0	0.019	-0.014	32.559	0.006	0.006	0.000	0.000	0.000	0.000
483	A	883	SER	0	-0.026	-0.023	30.339	0.006	0.006	0.000	0.000	0.000	0.000
484	A	884	LEU	0	-0.045	-0.015	32.252	0.006	0.006	0.000	0.000	0.000	0.000
485	A	885	MET	0	-0.077	-0.031	34.787	0.004	0.004	0.000	0.000	0.000	0.000
486	A	886	VAL	0	0.037	0.018	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	887	ASP	-1	-0.853	-0.899	38.001	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	888	ALA	0	-0.016	-0.013	40.593	0.001	0.001	0.000	0.000	0.000	0.000
489	A	889	THR	0	-0.031	-0.004	42.354	0.000	0.000	0.000	0.000	0.000	0.000
490	A	890	VAL	0	0.020	0.017	43.257	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	891	PRO	0	0.048	0.003	44.825	0.000	0.000	0.000	0.000	0.000	0.000
492	A	892	ASP	-1	-0.748	-0.873	44.177	-0.026	-0.026	0.000	0.000	0.000	0.000
493	A	893	ILE	0	-0.084	-0.041	39.422	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	894	ALA	0	-0.006	0.003	41.794	0.001	0.001	0.000	0.000	0.000	0.000
495	A	895	LEU	0	-0.045	-0.021	44.338	0.002	0.002	0.000	0.000	0.000	0.000
496	A	896	GLU	-1	-0.855	-0.938	39.997	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	897	PRO	0	0.022	0.034	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	898	ASP	-1	-0.906	-0.952	36.102	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	899	LYS	1	0.772	0.872	35.265	0.010	0.010	0.000	0.000	0.000	0.000
500	A	900	ALA	0	-0.010	-0.004	35.902	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	901	VAL	0	0.051	0.019	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	902	LYS	1	1.024	1.004	30.333	0.022	0.022	0.000	0.000	0.000	0.000
503	A	903	LYS	1	0.904	0.963	32.628	0.027	0.027	0.000	0.000	0.000	0.000
504	A	904	VAL	0	0.002	0.011	32.353	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	905	GLU	-1	-0.908	-0.934	27.758	-0.065	-0.065	0.000	0.000	0.000	0.000
506	A	906	GLU	-1	-0.975	-0.980	29.857	-0.057	-0.057	0.000	0.000	0.000	0.000
507	A	907	ASN	0	-0.035	-0.011	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	908	LEU	0	-0.018	-0.006	28.571	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	909	GLN	0	0.001	-0.002	29.081	-0.011	-0.011	0.000	0.000	0.000	0.000
510	A	910	LEU	0	-0.005	-0.016	23.934	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	911	GLY	0	-0.028	0.006	23.485	-0.014	-0.014	0.000	0.000	0.000	0.000
512	A	912	LEU	0	-0.011	0.006	23.421	-0.014	-0.014	0.000	0.000	0.000	0.000
513	A	913	THR	0	0.014	-0.014	22.641	-0.007	-0.007	0.000	0.000	0.000	0.000
514	A	914	ASP	-1	-0.770	-0.905	24.445	-0.188	-0.188	0.000	0.000	0.000	0.000
515	A	915	GLU	-1	-0.886	-0.921	25.328	-0.203	-0.203	0.000	0.000	0.000	0.000
516	A	916	GLU	-1	-0.840	-0.927	26.167	-0.134	-0.134	0.000	0.000	0.000	0.000
517	A	917	ALA	0	-0.026	-0.004	28.216	0.014	0.014	0.000	0.000	0.000	0.000
518	A	918	VAL	0	-0.007	-0.010	30.106	0.012	0.012	0.000	0.000	0.000	0.000
519	A	919	GLN	0	-0.041	-0.023	30.655	0.015	0.015	0.000	0.000	0.000	0.000
520	A	920	HIS	0	0.027	0.024	32.653	0.008	0.008	0.000	0.000	0.000	0.000
521	A	921	LEU	0	0.008	0.001	34.435	0.007	0.007	0.000	0.000	0.000	0.000
522	A	922	GLN	0	-0.054	-0.026	36.256	0.009	0.009	0.000	0.000	0.000	0.000
523	A	923	SER	0	0.005	0.016	37.685	0.006	0.006	0.000	0.000	0.000	0.000
524	A	924	LEU	0	0.022	0.001	37.326	0.006	0.006	0.000	0.000	0.000	0.000
525	A	925	LEU	0	-0.004	-0.008	39.275	0.005	0.005	0.000	0.000	0.000	0.000
526	A	926	ASP	-1	-0.762	-0.850	42.192	-0.067	-0.067	0.000	0.000	0.000	0.000
527	A	927	VAL	0	-0.023	0.011	43.225	0.004	0.004	0.000	0.000	0.000	0.000
528	A	928	SER	0	-0.027	-0.028	44.164	0.004	0.004	0.000	0.000	0.000	0.000
529	A	929	ILE	0	-0.002	-0.008	45.073	0.003	0.003	0.000	0.000	0.000	0.000
530	A	930	THR	0	-0.047	-0.048	47.741	0.003	0.003	0.000	0.000	0.000	0.000
531	A	931	ALA	0	-0.034	-0.005	49.820	0.002	0.002	0.000	0.000	0.000	0.000
532	A	932	VAL	0	-0.023	0.012	50.550	0.002	0.002	0.000	0.000	0.000	0.000
533	A	933	MET	0	-0.016	0.006	52.299	0.002	0.002	0.000	0.000	0.000	0.000
534	A	934	PRO	0	0.058	0.010	54.617	0.000	0.000	0.000	0.000	0.000	0.000
535	A	935	ALA	0	0.011	0.002	56.682	0.001	0.001	0.000	0.000	0.000	0.000
536	A	936	LEU	0	-0.018	-0.001	50.530	0.000	0.000	0.000	0.000	0.000	0.000
537	A	937	VAL	0	0.045	0.024	53.931	0.000	0.000	0.000	0.000	0.000	0.000
538	A	938	GLU	-1	-0.821	-0.892	55.454	-0.031	-0.031	0.000	0.000	0.000	0.000
539	A	939	GLN	0	-0.022	-0.003	52.290	0.000	0.000	0.000	0.000	0.000	0.000
540	A	940	ILE	0	0.051	0.026	50.324	0.000	0.000	0.000	0.000	0.000	0.000
541	A	941	HIS	0	-0.073	-0.040	54.130	0.002	0.002	0.000	0.000	0.000	0.000
542	A	942	ARG	1	0.877	0.916	57.570	0.033	0.033	0.000	0.000	0.000	0.000
543	A	943	PHE	0	-0.003	-0.006	51.220	0.001	0.001	0.000	0.000	0.000	0.000
544	A	944	THR	0	-0.044	-0.020	55.089	0.000	0.000	0.000	0.000	0.000	0.000
545	A	945	GLN	0	-0.054	-0.026	55.935	0.002	0.002	0.000	0.000	0.000	0.000
546	A	946	TYR	0	-0.047	-0.015	55.282	0.001	0.001	0.000	0.000	0.000	0.000
547	A	947	TRP	0	-0.004	0.001	51.476	0.001	0.001	0.000	0.000	0.000	0.000
548	A	948	ARG	1	0.937	0.988	56.943	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:291:ALA)