FMO DATABASE

FMODB ID: 4L3LN

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	548
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12027639.009719
FMO2-HF: Nuclear repulsion	11803158.11581
FMO2-HF: Total energy	-224480.893909
FMO2-MP2: Total energy	-225130.969692

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.
-2.212	1.354	5.928	-4.138	-5.356	0.003

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 : 0.052 / q_NPA : 0.011

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	0.074	0.049	3.725	-2.132	1.084	-0.013	-1.709	-1.495	0.000
4	A	294	ARG	1	0.750	0.881	1.789	0.590	-0.167	5.898	-2.104	-3.037	0.002
5	A	295	ASP	-1	-0.776	-0.888	3.914	-2.811	-2.355	0.001	-0.109	-0.348	0.000
6	A	296	GLN	0	0.012	0.019	5.326	0.807	0.890	-0.001	-0.003	-0.079	0.000
7	A	297	LEU	0	0.002	-0.005	6.697	0.337	0.337	0.000	0.000	0.000	0.000
8	A	298	HIS	0	-0.013	0.004	7.480	0.445	0.445	0.000	0.000	0.000	0.000
9	A	299	THR	0	0.013	0.001	9.020	0.233	0.233	0.000	0.000	0.000	0.000
10	A	300	ILE	0	0.011	0.016	11.046	0.135	0.135	0.000	0.000	0.000	0.000
11	A	301	VAL	0	0.066	0.025	12.397	0.075	0.075	0.000	0.000	0.000	0.000
12	A	302	TYR	0	0.010	-0.006	8.987	0.096	0.096	0.000	0.000	0.000	0.000
13	A	303	ARG	1	0.885	0.928	14.589	0.438	0.438	0.000	0.000	0.000	0.000
14	A	304	TYR	0	0.023	0.038	16.173	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	305	PRO	0	0.026	0.031	17.140	0.027	0.027	0.000	0.000	0.000	0.000
16	A	306	PRO	0	-0.037	-0.015	19.960	0.000	0.000	0.000	0.000	0.000	0.000
17	A	307	THR	0	0.020	-0.039	22.704	0.003	0.003	0.000	0.000	0.000	0.000
18	A	308	TYR	0	-0.050	-0.016	21.344	0.006	0.006	0.000	0.000	0.000	0.000
19	A	309	VAL	0	0.017	0.005	21.933	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	310	LEU	0	-0.043	-0.019	18.149	0.009	0.009	0.000	0.000	0.000	0.000
21	A	311	SER	0	-0.047	-0.006	16.757	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	312	SER	0	0.023	-0.006	17.607	0.016	0.016	0.000	0.000	0.000	0.000
23	A	313	GLU	-1	-0.838	-0.909	14.929	0.094	0.094	0.000	0.000	0.000	0.000
24	A	314	GLU	-1	-0.873	-0.959	12.636	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	315	GLN	0	0.057	-0.014	13.045	0.018	0.018	0.000	0.000	0.000	0.000
26	A	316	ASP	-1	-0.745	-0.860	14.320	0.422	0.422	0.000	0.000	0.000	0.000
27	A	317	LEU	0	-0.084	-0.043	9.302	0.113	0.113	0.000	0.000	0.000	0.000
28	A	318	VAL	0	0.030	-0.008	9.334	0.138	0.138	0.000	0.000	0.000	0.000
29	A	319	TRP	0	-0.036	-0.011	10.819	0.089	0.089	0.000	0.000	0.000	0.000
30	A	320	LYS	1	0.843	0.898	8.947	-0.516	-0.516	0.000	0.000	0.000	0.000
31	A	321	PHE	0	-0.004	-0.019	3.259	-0.569	-0.001	0.043	-0.213	-0.397	0.001
32	A	322	ARG	1	0.641	0.737	8.677	-0.215	-0.215	0.000	0.000	0.000	0.000
33	A	323	PHE	0	0.006	0.004	12.069	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	324	TYR	0	-0.046	-0.008	8.043	0.115	0.115	0.000	0.000	0.000	0.000
35	A	325	LEU	0	-0.021	-0.018	6.022	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	326	SER	0	0.042	0.028	9.972	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	327	SER	0	-0.092	-0.052	9.961	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	328	HIS	0	0.013	0.005	11.886	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	329	LYS	1	0.869	0.919	15.344	0.174	0.174	0.000	0.000	0.000	0.000
40	A	330	LYS	1	0.827	0.881	16.821	0.192	0.192	0.000	0.000	0.000	0.000
41	A	331	ALA	0	0.013	0.010	13.322	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	332	LEU	0	-0.014	0.006	15.204	0.035	0.035	0.000	0.000	0.000	0.000
43	A	333	THR	0	-0.044	-0.049	18.135	0.015	0.015	0.000	0.000	0.000	0.000
44	A	334	LYS	1	0.818	0.884	15.544	0.217	0.217	0.000	0.000	0.000	0.000
45	A	335	PHE	0	0.018	0.011	15.528	0.027	0.027	0.000	0.000	0.000	0.000
46	A	336	LEU	0	0.000	-0.026	17.137	0.028	0.028	0.000	0.000	0.000	0.000
47	A	337	LYS	1	0.841	0.924	19.749	0.089	0.089	0.000	0.000	0.000	0.000
48	A	338	CYM	-1	-0.800	-0.715	17.818	0.046	0.046	0.000	0.000	0.000	0.000
49	A	339	ILE	0	0.011	0.015	18.035	0.005	0.005	0.000	0.000	0.000	0.000
50	A	340	ASN	0	-0.049	-0.042	21.500	0.003	0.003	0.000	0.000	0.000	0.000
51	A	341	TRP	0	0.085	0.052	23.559	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	342	LYS	1	0.819	0.904	25.405	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	343	LEU	0	0.040	0.035	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	344	GLU	-1	-0.895	-0.951	26.844	0.079	0.079	0.000	0.000	0.000	0.000
55	A	345	ASP	-1	-0.926	-0.958	25.473	0.164	0.164	0.000	0.000	0.000	0.000
56	A	346	GLU	-1	-0.826	-0.918	21.154	0.199	0.199	0.000	0.000	0.000	0.000
57	A	347	VAL	0	-0.006	-0.005	22.959	0.001	0.001	0.000	0.000	0.000	0.000
58	A	348	THR	0	-0.100	-0.061	24.937	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	349	GLN	0	0.050	0.018	18.026	0.004	0.004	0.000	0.000	0.000	0.000
60	A	350	ALA	0	0.029	0.004	20.308	0.004	0.004	0.000	0.000	0.000	0.000
61	A	351	LEU	0	-0.055	-0.032	21.377	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	352	TRP	0	0.005	0.011	18.325	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	353	MET	0	-0.024	0.005	14.880	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	354	LEU	0	-0.019	-0.007	19.596	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	355	ALA	0	-0.061	-0.034	21.426	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	356	ASN	0	-0.054	-0.028	19.568	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	357	TRP	0	-0.018	0.012	12.996	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	358	ALA	0	-0.002	-0.004	17.183	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	359	PRO	0	-0.007	-0.012	19.089	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	360	MET	0	0.003	0.014	21.959	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	361	ASP	-1	-0.787	-0.861	22.591	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	362	VAL	0	0.022	0.012	24.938	0.007	0.007	0.000	0.000	0.000	0.000
73	A	363	GLU	-1	-0.801	-0.910	26.379	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	364	ASP	-1	-0.846	-0.894	22.184	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	365	ALA	0	-0.001	-0.013	25.025	0.009	0.009	0.000	0.000	0.000	0.000
76	A	366	LEU	0	-0.004	-0.008	27.071	0.010	0.010	0.000	0.000	0.000	0.000
77	A	367	GLU	-1	-0.764	-0.846	23.523	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	368	LEU	0	-0.032	-0.004	24.170	0.008	0.008	0.000	0.000	0.000	0.000
79	A	369	LEU	0	-0.028	-0.016	28.084	0.008	0.008	0.000	0.000	0.000	0.000
80	A	370	SER	0	0.011	0.013	29.441	0.004	0.004	0.000	0.000	0.000	0.000
81	A	371	PRO	0	0.016	0.005	31.935	0.005	0.005	0.000	0.000	0.000	0.000
82	A	372	THR	0	-0.047	-0.021	28.311	0.005	0.005	0.000	0.000	0.000	0.000
83	A	373	PHE	0	-0.007	0.001	23.455	0.007	0.007	0.000	0.000	0.000	0.000
84	A	374	THR	0	0.037	0.007	29.235	0.001	0.001	0.000	0.000	0.000	0.000
85	A	375	HIS	0	0.038	0.021	27.346	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	376	PRO	0	0.084	0.028	30.619	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	377	GLN	0	0.017	0.024	29.015	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	378	VAL	0	0.046	0.017	25.865	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	379	ARG	1	0.839	0.921	28.095	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	380	LYS	1	0.912	0.946	31.299	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	381	TYR	0	0.049	0.028	22.984	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	382	ALA	0	0.054	0.038	28.646	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	383	VAL	0	0.000	0.003	29.478	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	384	SER	0	-0.065	-0.050	29.374	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	385	ARG	1	0.798	0.883	25.795	0.047	0.047	0.000	0.000	0.000	0.000
96	A	386	LEU	0	-0.003	-0.003	29.807	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	387	ALA	0	-0.034	-0.024	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	388	GLN	0	0.010	0.015	28.182	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	389	ALA	0	0.025	0.030	32.476	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	390	PRO	0	0.025	0.020	33.311	0.006	0.006	0.000	0.000	0.000	0.000
101	A	391	ASP	-1	-0.775	-0.890	36.390	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	392	GLU	-1	-0.868	-0.918	38.678	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	393	ASP	-1	-0.848	-0.930	34.370	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	394	LEU	0	-0.038	-0.014	35.798	0.000	0.000	0.000	0.000	0.000	0.000
105	A	395	LEU	0	-0.025	-0.018	37.287	0.002	0.002	0.000	0.000	0.000	0.000
106	A	396	LEU	0	-0.027	0.000	35.634	0.001	0.001	0.000	0.000	0.000	0.000
107	A	397	TYR	0	0.007	-0.023	30.919	0.000	0.000	0.000	0.000	0.000	0.000
108	A	398	LEU	0	0.001	0.011	36.888	0.003	0.003	0.000	0.000	0.000	0.000
109	A	399	LEU	0	0.001	0.005	39.955	0.003	0.003	0.000	0.000	0.000	0.000
110	A	400	GLN	0	0.102	0.038	35.545	0.004	0.004	0.000	0.000	0.000	0.000
111	A	401	LEU	0	-0.038	-0.004	34.762	0.003	0.003	0.000	0.000	0.000	0.000
112	A	402	VAL	0	0.000	-0.011	38.154	0.004	0.004	0.000	0.000	0.000	0.000
113	A	403	GLN	0	0.027	0.037	39.076	0.004	0.004	0.000	0.000	0.000	0.000
114	A	404	ALA	0	0.039	0.017	35.956	0.003	0.003	0.000	0.000	0.000	0.000
115	A	405	LEU	0	-0.070	-0.028	37.719	0.004	0.004	0.000	0.000	0.000	0.000
116	A	406	LYS	1	0.770	0.875	40.286	0.025	0.025	0.000	0.000	0.000	0.000
117	A	407	TYR	0	-0.033	-0.046	35.563	0.001	0.001	0.000	0.000	0.000	0.000
118	A	408	GLU	-1	-0.788	-0.869	36.710	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	409	ASP	-1	-0.810	-0.902	37.391	0.011	0.011	0.000	0.000	0.000	0.000
120	A	410	PRO	0	0.044	0.008	40.058	0.000	0.000	0.000	0.000	0.000	0.000
121	A	411	ARG	1	0.912	0.960	42.785	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	412	HIS	0	-0.011	-0.017	37.865	0.001	0.001	0.000	0.000	0.000	0.000
123	A	413	ILE	0	0.027	0.013	42.488	0.000	0.000	0.000	0.000	0.000	0.000
124	A	414	VAL	0	0.046	0.006	45.338	0.000	0.000	0.000	0.000	0.000	0.000
125	A	415	HIS	0	-0.044	-0.013	45.862	0.000	0.000	0.000	0.000	0.000	0.000
126	A	416	LEU	0	-0.005	0.008	45.339	0.000	0.000	0.000	0.000	0.000	0.000
127	A	417	HIS	0	0.018	-0.015	47.622	0.000	0.000	0.000	0.000	0.000	0.000
128	A	418	GLY	0	0.014	-0.003	50.777	0.000	0.000	0.000	0.000	0.000	0.000
129	A	419	CYS	0	-0.075	-0.037	49.224	0.000	0.000	0.000	0.000	0.000	0.000
130	A	420	ILE	0	-0.042	-0.003	49.488	0.000	0.000	0.000	0.000	0.000	0.000
131	A	421	PHE	0	-0.075	-0.040	53.213	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	532	ASN	0	-0.018	-0.011	36.337	0.001	0.001	0.000	0.000	0.000	0.000
133	A	533	LEU	0	0.018	-0.005	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	534	CYS	0	-0.024	-0.011	38.071	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	535	THR	0	-0.034	-0.027	40.444	0.000	0.000	0.000	0.000	0.000	0.000
136	A	536	PHE	0	0.001	0.005	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	537	LEU	0	0.021	0.013	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	538	ILE	0	0.024	0.017	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	539	GLN	0	0.006	0.009	42.349	0.000	0.000	0.000	0.000	0.000	0.000
140	A	540	ARG	1	0.811	0.895	36.356	0.034	0.034	0.000	0.000	0.000	0.000
141	A	541	ALA	0	0.024	0.012	43.293	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	542	CYS	0	-0.092	-0.057	45.907	0.000	0.000	0.000	0.000	0.000	0.000
143	A	543	THR	0	-0.064	-0.035	44.137	0.001	0.001	0.000	0.000	0.000	0.000
144	A	544	ASN	0	0.005	0.005	43.850	0.000	0.000	0.000	0.000	0.000	0.000
145	A	545	ALA	0	0.058	0.021	47.234	0.000	0.000	0.000	0.000	0.000	0.000
146	A	546	THR	0	-0.012	-0.010	46.384	0.000	0.000	0.000	0.000	0.000	0.000
147	A	547	LEU	0	0.014	0.011	41.825	0.000	0.000	0.000	0.000	0.000	0.000
148	A	548	ALA	0	-0.012	-0.010	45.827	0.001	0.001	0.000	0.000	0.000	0.000
149	A	549	ASN	0	-0.011	-0.003	48.944	0.002	0.002	0.000	0.000	0.000	0.000
150	A	550	TYR	0	-0.025	-0.033	45.915	0.001	0.001	0.000	0.000	0.000	0.000
151	A	551	PHE	0	0.046	0.028	43.986	0.000	0.000	0.000	0.000	0.000	0.000
152	A	552	TYR	0	0.034	0.017	46.917	0.002	0.002	0.000	0.000	0.000	0.000
153	A	553	TRP	0	-0.032	-0.021	50.387	0.002	0.002	0.000	0.000	0.000	0.000
154	A	554	TYR	0	0.017	-0.010	43.291	0.000	0.000	0.000	0.000	0.000	0.000
155	A	555	LEU	0	-0.006	0.002	46.174	0.001	0.001	0.000	0.000	0.000	0.000
156	A	556	SER	0	-0.049	-0.045	48.774	0.002	0.002	0.000	0.000	0.000	0.000
157	A	557	ILE	0	-0.031	-0.007	48.070	0.001	0.001	0.000	0.000	0.000	0.000
158	A	558	GLU	-1	-0.812	-0.891	45.913	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	559	VAL	0	-0.052	-0.028	49.806	0.002	0.002	0.000	0.000	0.000	0.000
160	A	560	GLU	-1	-0.755	-0.840	52.829	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	561	GLU	-1	-0.950	-0.977	54.370	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	562	VAL	0	-0.028	-0.018	50.610	0.000	0.000	0.000	0.000	0.000	0.000
163	A	563	GLU	-1	-0.816	-0.914	52.125	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	564	SER	0	-0.008	0.007	50.495	0.000	0.000	0.000	0.000	0.000	0.000
165	A	565	VAL	0	-0.061	-0.009	52.568	0.001	0.001	0.000	0.000	0.000	0.000
166	A	566	ARG	1	0.804	0.883	53.466	0.007	0.007	0.000	0.000	0.000	0.000
167	A	567	LYS	1	0.931	0.963	48.637	0.010	0.010	0.000	0.000	0.000	0.000
168	A	568	GLN	0	-0.008	-0.006	44.639	0.002	0.002	0.000	0.000	0.000	0.000
169	A	569	ASP	-1	-0.804	-0.917	47.908	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	570	GLU	-1	-0.797	-0.892	49.475	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	571	ARG	1	0.892	0.963	47.229	0.003	0.003	0.000	0.000	0.000	0.000
172	A	572	ALA	0	0.015	0.007	45.970	0.000	0.000	0.000	0.000	0.000	0.000
173	A	573	HIS	0	-0.021	-0.003	47.291	0.000	0.000	0.000	0.000	0.000	0.000
174	A	574	ASP	-1	-0.860	-0.938	50.374	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	575	MET	0	-0.084	-0.022	43.925	0.001	0.001	0.000	0.000	0.000	0.000
176	A	576	TYR	0	0.051	-0.015	43.121	0.000	0.000	0.000	0.000	0.000	0.000
177	A	577	ALA	0	0.020	0.014	48.735	0.000	0.000	0.000	0.000	0.000	0.000
178	A	578	MET	0	-0.038	-0.007	49.734	0.001	0.001	0.000	0.000	0.000	0.000
179	A	579	VAL	0	0.021	-0.002	45.589	0.000	0.000	0.000	0.000	0.000	0.000
180	A	580	LEU	0	0.008	0.007	48.766	0.000	0.000	0.000	0.000	0.000	0.000
181	A	581	LYS	1	0.870	0.932	51.380	0.009	0.009	0.000	0.000	0.000	0.000
182	A	582	MET	0	-0.024	0.020	47.273	0.001	0.001	0.000	0.000	0.000	0.000
183	A	583	PHE	0	0.020	0.006	48.962	0.000	0.000	0.000	0.000	0.000	0.000
184	A	584	LEU	0	0.006	-0.002	50.635	0.000	0.000	0.000	0.000	0.000	0.000
185	A	585	LYS	1	0.861	0.936	54.310	0.005	0.005	0.000	0.000	0.000	0.000
186	A	586	VAL	0	0.016	-0.002	49.669	0.001	0.001	0.000	0.000	0.000	0.000
187	A	587	LEU	0	-0.041	-0.021	51.441	0.000	0.000	0.000	0.000	0.000	0.000
188	A	588	GLU	-1	-0.892	-0.939	54.246	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	589	ASN	0	0.043	0.021	55.726	0.000	0.000	0.000	0.000	0.000	0.000
190	A	590	GLY	0	0.024	0.040	54.576	0.001	0.001	0.000	0.000	0.000	0.000
191	A	591	ASN	0	0.017	-0.004	52.827	0.000	0.000	0.000	0.000	0.000	0.000
192	A	592	PHE	0	0.046	0.013	56.868	0.000	0.000	0.000	0.000	0.000	0.000
193	A	593	ASN	0	0.009	0.010	53.240	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	594	LEU	0	-0.010	0.010	50.826	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	595	ARG	1	0.880	0.926	54.456	0.007	0.007	0.000	0.000	0.000	0.000
196	A	596	GLY	0	0.021	0.017	57.778	0.000	0.000	0.000	0.000	0.000	0.000
197	A	597	ILE	0	0.029	0.023	51.097	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	598	PHE	0	0.036	0.015	55.362	0.000	0.000	0.000	0.000	0.000	0.000
199	A	599	TYR	0	-0.023	-0.027	57.238	0.000	0.000	0.000	0.000	0.000	0.000
200	A	600	ASN	0	0.004	-0.009	57.132	0.000	0.000	0.000	0.000	0.000	0.000
201	A	601	LEU	0	0.018	0.022	52.946	0.000	0.000	0.000	0.000	0.000	0.000
202	A	602	ARG	1	0.836	0.896	57.125	0.011	0.011	0.000	0.000	0.000	0.000
203	A	603	LYS	1	0.791	0.883	60.717	0.017	0.017	0.000	0.000	0.000	0.000
204	A	604	GLN	0	-0.007	-0.009	54.336	0.001	0.001	0.000	0.000	0.000	0.000
205	A	605	ARG	1	0.858	0.929	56.749	0.017	0.017	0.000	0.000	0.000	0.000
206	A	606	ARG	0	0.083	0.058	60.545	0.000	0.000	0.000	0.000	0.000	0.000
207	A	607	PHE	0	0.008	0.006	62.228	0.000	0.000	0.000	0.000	0.000	0.000
208	A	608	ILE	0	0.005	0.006	58.434	0.000	0.000	0.000	0.000	0.000	0.000
209	A	609	ASP	-1	-0.828	-0.913	61.937	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	610	GLU	-1	-0.842	-0.918	64.163	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	611	LEU	0	0.002	0.017	62.403	0.000	0.000	0.000	0.000	0.000	0.000
212	A	612	VAL	0	0.011	-0.005	61.890	0.000	0.000	0.000	0.000	0.000	0.000
213	A	613	LYS	1	0.814	0.905	64.891	0.014	0.014	0.000	0.000	0.000	0.000
214	A	614	LEU	0	0.029	0.017	68.116	0.000	0.000	0.000	0.000	0.000	0.000
215	A	615	VAL	0	0.014	0.007	64.217	0.000	0.000	0.000	0.000	0.000	0.000
216	A	616	LYS	1	0.921	0.964	64.015	0.016	0.016	0.000	0.000	0.000	0.000
217	A	617	LEU	0	-0.033	-0.008	68.946	0.000	0.000	0.000	0.000	0.000	0.000
218	A	618	VAL	0	-0.007	0.010	69.612	0.000	0.000	0.000	0.000	0.000	0.000
219	A	619	ALA	0	-0.010	-0.008	67.993	0.000	0.000	0.000	0.000	0.000	0.000
220	A	620	LYS	1	0.945	0.957	69.918	0.013	0.013	0.000	0.000	0.000	0.000
221	A	621	GLU	-1	-0.799	-0.858	73.397	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	622	PRO	0	0.013	0.026	74.621	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	623	GLY	0	0.022	-0.011	75.329	0.000	0.000	0.000	0.000	0.000	0.000
224	A	624	ASN	0	0.025	0.014	73.396	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	625	ARG	1	0.962	0.956	67.056	0.024	0.024	0.000	0.000	0.000	0.000
226	A	626	ASN	0	0.042	0.022	71.034	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	627	LYS	1	0.914	0.966	73.443	0.016	0.016	0.000	0.000	0.000	0.000
228	A	628	LYS	1	0.790	0.892	70.709	0.018	0.018	0.000	0.000	0.000	0.000
229	A	629	THR	0	0.017	-0.005	69.867	0.000	0.000	0.000	0.000	0.000	0.000
230	A	630	GLU	-1	-0.898	-0.937	71.787	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	631	LYS	1	0.839	0.918	74.166	0.015	0.015	0.000	0.000	0.000	0.000
232	A	632	PHE	0	0.049	0.006	65.882	0.000	0.000	0.000	0.000	0.000	0.000
233	A	633	GLN	0	-0.019	-0.021	71.124	0.001	0.001	0.000	0.000	0.000	0.000
234	A	634	LYS	1	0.824	0.883	73.223	0.014	0.014	0.000	0.000	0.000	0.000
235	A	635	LEU	0	-0.025	-0.018	73.241	0.001	0.001	0.000	0.000	0.000	0.000
236	A	636	LEU	0	-0.036	-0.010	68.219	0.000	0.000	0.000	0.000	0.000	0.000
237	A	637	ALA	0	-0.019	-0.015	72.402	0.000	0.000	0.000	0.000	0.000	0.000
238	A	638	GLU	-1	-0.842	-0.889	75.561	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	639	GLN	0	-0.004	0.000	75.777	0.000	0.000	0.000	0.000	0.000	0.000
240	A	640	ASP	-1	-0.900	-0.951	76.035	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	641	MET	0	-0.049	-0.001	75.711	0.000	0.000	0.000	0.000	0.000	0.000
242	A	642	PHE	0	-0.054	-0.024	71.354	0.000	0.000	0.000	0.000	0.000	0.000
243	A	643	LYS	1	0.888	0.931	70.440	0.012	0.012	0.000	0.000	0.000	0.000
244	A	644	VAL	0	-0.002	0.001	67.256	0.000	0.000	0.000	0.000	0.000	0.000
245	A	645	ASN	0	0.044	0.033	70.416	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	646	PHE	0	0.064	0.014	66.704	0.000	0.000	0.000	0.000	0.000	0.000
247	A	647	THR	0	0.012	0.005	69.514	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	648	ASN	0	-0.026	-0.014	70.714	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	649	PHE	0	-0.049	0.004	63.926	0.001	0.001	0.000	0.000	0.000	0.000
250	A	650	GLU	-1	-0.814	-0.905	66.554	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	651	PRO	0	-0.002	0.005	63.204	0.000	0.000	0.000	0.000	0.000	0.000
252	A	652	ILE	0	-0.017	-0.005	59.445	0.001	0.001	0.000	0.000	0.000	0.000
253	A	653	PRO	0	0.001	0.022	55.348	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	654	PHE	0	0.048	0.028	55.554	0.001	0.001	0.000	0.000	0.000	0.000
255	A	655	PRO	0	0.014	-0.002	53.905	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	656	LEU	0	-0.005	0.019	51.186	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	657	ASP	-1	-0.807	-0.869	50.401	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	658	PRO	0	0.001	0.007	50.309	0.001	0.001	0.000	0.000	0.000	0.000
259	A	659	GLU	-1	-0.877	-0.945	50.448	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	660	ILE	0	-0.071	-0.025	53.485	0.001	0.001	0.000	0.000	0.000	0.000
261	A	661	TYR	0	-0.003	-0.005	56.515	0.001	0.001	0.000	0.000	0.000	0.000
262	A	662	ILE	0	0.005	0.008	59.611	0.000	0.000	0.000	0.000	0.000	0.000
263	A	663	THR	0	-0.004	-0.025	61.949	0.001	0.001	0.000	0.000	0.000	0.000
264	A	664	LYS	1	0.849	0.912	65.737	0.019	0.019	0.000	0.000	0.000	0.000
265	A	665	ILE	0	0.015	0.012	64.984	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	666	VAL	0	0.037	0.016	67.514	0.001	0.001	0.000	0.000	0.000	0.000
267	A	667	PRO	0	0.015	0.007	69.634	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	668	MET	0	0.016	0.004	71.163	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	669	ARG	1	0.801	0.867	65.602	0.025	0.025	0.000	0.000	0.000	0.000
270	A	670	THR	0	-0.057	-0.003	66.777	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	671	SER	0	-0.003	-0.007	66.190	0.000	0.000	0.000	0.000	0.000	0.000
272	A	672	LEU	0	0.003	0.014	65.337	0.000	0.000	0.000	0.000	0.000	0.000
273	A	673	PHE	0	0.054	0.025	59.498	0.000	0.000	0.000	0.000	0.000	0.000
274	A	674	LYS	1	0.772	0.876	60.625	0.033	0.033	0.000	0.000	0.000	0.000
275	A	675	SER	0	-0.018	-0.022	60.224	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	676	ALA	0	0.024	0.007	61.626	0.001	0.001	0.000	0.000	0.000	0.000
277	A	677	LEU	0	0.029	0.031	58.005	0.001	0.001	0.000	0.000	0.000	0.000
278	A	678	MET	0	-0.021	0.000	61.593	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	679	PRO	0	0.032	0.025	59.141	0.001	0.001	0.000	0.000	0.000	0.000
280	A	680	ALA	0	0.008	-0.007	61.717	0.000	0.000	0.000	0.000	0.000	0.000
281	A	681	LYS	1	0.899	0.971	61.258	0.029	0.029	0.000	0.000	0.000	0.000
282	A	682	LEU	0	-0.023	-0.021	61.613	0.001	0.001	0.000	0.000	0.000	0.000
283	A	683	THR	0	-0.005	-0.010	62.204	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	684	PHE	0	-0.007	-0.014	60.542	0.001	0.001	0.000	0.000	0.000	0.000
285	A	685	VAL	0	-0.008	-0.001	63.979	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	686	THR	0	0.000	-0.007	59.940	0.000	0.000	0.000	0.000	0.000	0.000
287	A	687	SER	0	0.010	-0.006	61.207	0.000	0.000	0.000	0.000	0.000	0.000
288	A	688	ILE	0	0.000	0.010	58.223	0.001	0.001	0.000	0.000	0.000	0.000
289	A	689	ALA	0	0.006	-0.006	62.733	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	690	HIS	0	-0.009	0.001	65.887	0.000	0.000	0.000	0.000	0.000	0.000
291	A	691	HIS	0	0.025	0.025	60.800	0.000	0.000	0.000	0.000	0.000	0.000
292	A	692	GLU	-1	-0.751	-0.853	63.048	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	693	TYR	0	-0.045	-0.039	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	694	ALA	0	-0.021	0.001	58.951	0.001	0.001	0.000	0.000	0.000	0.000
295	A	695	ALA	0	-0.017	-0.014	57.187	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	696	ILE	0	0.002	0.002	55.847	0.001	0.001	0.000	0.000	0.000	0.000
297	A	697	PHE	0	0.000	0.004	57.348	0.000	0.000	0.000	0.000	0.000	0.000
298	A	698	LYS	1	0.790	0.879	54.809	0.033	0.033	0.000	0.000	0.000	0.000
299	A	699	HIS	0	-0.005	-0.023	58.266	0.001	0.001	0.000	0.000	0.000	0.000
300	A	700	GLY	0	-0.020	-0.017	58.866	0.001	0.001	0.000	0.000	0.000	0.000
301	A	701	ASP	-1	-0.821	-0.897	54.667	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	702	ASP	-1	-0.798	-0.890	50.812	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	703	LEU	0	0.001	0.005	50.774	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	704	ARG	1	0.813	0.867	46.849	0.023	0.023	0.000	0.000	0.000	0.000
305	A	705	GLN	0	-0.031	-0.018	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	706	ASP	-1	-0.821	-0.918	45.036	-0.042	-0.042	0.000	0.000	0.000	0.000
307	A	707	GLN	0	0.020	0.010	45.149	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	708	LEU	0	0.008	0.020	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	709	ILE	0	0.018	0.007	40.896	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	710	LEU	0	0.017	0.009	41.766	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	711	GLN	0	-0.030	0.001	38.587	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	712	MET	0	0.001	-0.004	34.066	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	713	ILE	0	-0.014	-0.004	37.726	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	714	THR	0	-0.033	-0.046	39.475	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	715	LEU	0	-0.034	-0.005	32.831	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	716	MET	0	-0.004	-0.010	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	717	ASP	-1	-0.797	-0.890	35.612	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	718	LYS	1	0.804	0.877	35.345	0.067	0.067	0.000	0.000	0.000	0.000
319	A	719	LEU	0	-0.071	-0.025	29.870	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	720	LEU	0	0.008	0.000	32.591	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	721	ARG	1	0.845	0.905	34.256	0.072	0.072	0.000	0.000	0.000	0.000
322	A	722	ARG	1	0.917	0.978	28.823	0.118	0.118	0.000	0.000	0.000	0.000
323	A	723	GLU	-1	-0.865	-0.925	28.446	-0.165	-0.165	0.000	0.000	0.000	0.000
324	A	724	ASN	0	-0.049	-0.023	31.808	0.000	0.000	0.000	0.000	0.000	0.000
325	A	725	LEU	0	-0.004	0.006	33.259	0.005	0.005	0.000	0.000	0.000	0.000
326	A	726	ASP	-1	-0.803	-0.893	36.392	-0.072	-0.072	0.000	0.000	0.000	0.000
327	A	727	LEU	0	-0.018	-0.016	37.466	0.003	0.003	0.000	0.000	0.000	0.000
328	A	728	LYS	1	0.807	0.901	41.156	0.075	0.075	0.000	0.000	0.000	0.000
329	A	729	LEU	0	0.044	0.047	39.729	0.004	0.004	0.000	0.000	0.000	0.000
330	A	730	THR	0	-0.008	-0.009	44.124	0.001	0.001	0.000	0.000	0.000	0.000
331	A	731	PRO	0	0.024	0.032	42.863	0.002	0.002	0.000	0.000	0.000	0.000
332	A	732	TYR	0	-0.032	-0.013	45.017	0.002	0.002	0.000	0.000	0.000	0.000
333	A	733	LYS	1	0.885	0.925	47.331	0.041	0.041	0.000	0.000	0.000	0.000
334	A	734	VAL	0	-0.001	-0.015	48.069	0.002	0.002	0.000	0.000	0.000	0.000
335	A	735	LEU	0	-0.042	-0.011	48.294	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	736	ALA	0	0.010	0.014	50.035	0.001	0.001	0.000	0.000	0.000	0.000
337	A	737	THR	0	-0.049	-0.033	51.930	0.000	0.000	0.000	0.000	0.000	0.000
338	A	738	SER	0	-0.044	-0.038	54.408	0.002	0.002	0.000	0.000	0.000	0.000
339	A	739	SER	0	0.034	-0.008	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	740	LYS	1	0.793	0.897	54.574	0.020	0.020	0.000	0.000	0.000	0.000
341	A	741	HIS	0	0.010	-0.005	56.552	0.000	0.000	0.000	0.000	0.000	0.000
342	A	742	GLY	0	0.052	0.038	54.601	0.000	0.000	0.000	0.000	0.000	0.000
343	A	743	PHE	0	-0.006	-0.005	54.342	0.001	0.001	0.000	0.000	0.000	0.000
344	A	744	LEU	0	0.048	0.018	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	745	GLN	0	0.033	0.011	50.469	0.000	0.000	0.000	0.000	0.000	0.000
346	A	746	TYR	0	-0.073	-0.063	53.593	0.000	0.000	0.000	0.000	0.000	0.000
347	A	747	VAL	0	0.022	0.005	51.699	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	748	ASP	-1	-0.853	-0.891	55.155	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	749	SER	0	-0.075	-0.048	55.150	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	750	CYS	0	-0.075	-0.027	57.048	0.002	0.002	0.000	0.000	0.000	0.000
351	A	751	THR	0	0.010	-0.009	56.674	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	752	VAL	0	0.032	0.004	54.104	0.001	0.001	0.000	0.000	0.000	0.000
353	A	753	ALA	0	0.016	0.008	57.341	0.001	0.001	0.000	0.000	0.000	0.000
354	A	754	GLU	-1	-0.801	-0.869	60.419	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	755	VAL	0	-0.004	-0.011	58.233	0.001	0.001	0.000	0.000	0.000	0.000
356	A	756	LEU	0	-0.009	-0.003	58.550	0.000	0.000	0.000	0.000	0.000	0.000
357	A	757	ALA	0	-0.027	0.003	62.287	0.001	0.001	0.000	0.000	0.000	0.000
358	A	758	ARG	1	0.834	0.930	64.794	0.031	0.031	0.000	0.000	0.000	0.000
359	A	759	GLU	-1	-0.786	-0.906	63.550	-0.032	-0.032	0.000	0.000	0.000	0.000
360	A	760	GLY	0	0.017	0.013	63.370	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	761	ASN	0	0.024	0.002	59.830	0.000	0.000	0.000	0.000	0.000	0.000
362	A	762	ILE	0	0.072	0.035	54.730	0.001	0.001	0.000	0.000	0.000	0.000
363	A	763	HIS	0	-0.027	0.004	55.050	0.002	0.002	0.000	0.000	0.000	0.000
364	A	764	ASN	0	0.001	-0.004	58.901	0.001	0.001	0.000	0.000	0.000	0.000
365	A	765	PHE	0	0.017	0.023	57.231	0.001	0.001	0.000	0.000	0.000	0.000
366	A	766	PHE	0	0.026	0.011	53.504	0.000	0.000	0.000	0.000	0.000	0.000
367	A	767	ARG	1	0.851	0.921	58.968	0.041	0.041	0.000	0.000	0.000	0.000
368	A	768	LYS	1	0.779	0.884	61.702	0.034	0.034	0.000	0.000	0.000	0.000
369	A	769	HIS	0	-0.097	-0.063	60.318	0.002	0.002	0.000	0.000	0.000	0.000
370	A	770	HIS	0	-0.018	-0.005	57.223	0.000	0.000	0.000	0.000	0.000	0.000
371	A	771	PRO	0	0.016	0.023	59.532	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	772	CYS	0	-0.019	-0.023	58.105	0.000	0.000	0.000	0.000	0.000	0.000
373	A	773	ASP	-1	-0.913	-0.953	60.625	-0.038	-0.038	0.000	0.000	0.000	0.000
374	A	774	ASN	0	-0.043	-0.025	59.676	0.000	0.000	0.000	0.000	0.000	0.000
375	A	775	GLY	0	-0.017	0.015	57.724	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	776	PRO	0	0.002	-0.004	52.971	0.000	0.000	0.000	0.000	0.000	0.000
377	A	777	TYR	0	0.014	0.001	53.232	0.000	0.000	0.000	0.000	0.000	0.000
378	A	778	GLY	0	0.069	0.039	58.462	0.002	0.002	0.000	0.000	0.000	0.000
379	A	779	ILE	0	-0.074	-0.039	56.411	0.001	0.001	0.000	0.000	0.000	0.000
380	A	780	SER	0	0.048	0.023	55.904	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	781	ALA	0	0.056	0.023	51.784	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	782	GLU	-1	-0.849	-0.932	50.294	-0.055	-0.055	0.000	0.000	0.000	0.000
383	A	783	VAL	0	0.005	0.020	50.430	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	784	MET	0	-0.042	-0.007	51.621	0.000	0.000	0.000	0.000	0.000	0.000
385	A	785	ASP	-1	-0.762	-0.869	45.552	-0.077	-0.077	0.000	0.000	0.000	0.000
386	A	786	THR	0	-0.035	-0.041	46.535	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	787	TYR	0	0.017	0.030	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	788	ILE	0	0.003	0.007	44.699	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	789	LYS	1	0.823	0.891	41.544	0.079	0.079	0.000	0.000	0.000	0.000
390	A	790	SER	0	-0.008	-0.015	42.893	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	791	CYS	0	-0.074	-0.033	44.559	0.001	0.001	0.000	0.000	0.000	0.000
392	A	792	ALA	0	0.030	0.006	40.478	0.000	0.000	0.000	0.000	0.000	0.000
393	A	793	GLY	0	0.039	0.008	39.516	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	794	TYR	0	0.013	-0.003	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	795	CYS	0	-0.072	-0.015	42.229	0.003	0.003	0.000	0.000	0.000	0.000
396	A	796	VAL	0	0.009	0.008	35.541	0.000	0.000	0.000	0.000	0.000	0.000
397	A	797	ILE	0	0.014	-0.004	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	798	THR	0	-0.041	-0.033	39.092	0.003	0.003	0.000	0.000	0.000	0.000
399	A	799	TYR	0	-0.030	-0.020	34.170	0.004	0.004	0.000	0.000	0.000	0.000
400	A	800	LEU	0	-0.013	-0.004	33.025	0.001	0.001	0.000	0.000	0.000	0.000
401	A	801	LEU	0	0.001	0.005	36.645	0.001	0.001	0.000	0.000	0.000	0.000
402	A	802	GLY	0	0.010	0.009	39.053	0.005	0.005	0.000	0.000	0.000	0.000
403	A	803	VAL	0	-0.043	-0.008	41.043	0.004	0.004	0.000	0.000	0.000	0.000
404	A	804	GLY	0	-0.005	-0.006	44.328	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	805	ASP	-1	-0.841	-0.937	47.540	-0.037	-0.037	0.000	0.000	0.000	0.000
406	A	806	ARG	1	0.754	0.889	46.986	0.048	0.048	0.000	0.000	0.000	0.000
407	A	807	HIS	0	-0.004	-0.020	50.792	0.000	0.000	0.000	0.000	0.000	0.000
408	A	808	LEU	0	0.017	-0.003	54.115	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	809	ASP	-1	-0.832	-0.912	56.385	-0.033	-0.033	0.000	0.000	0.000	0.000
410	A	810	ASN	0	-0.005	-0.011	52.132	0.000	0.000	0.000	0.000	0.000	0.000
411	A	811	LEU	0	-0.041	-0.006	49.315	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	812	LEU	0	-0.002	0.000	51.944	0.002	0.002	0.000	0.000	0.000	0.000
413	A	813	LEU	0	0.012	0.005	52.246	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	814	THR	0	0.033	0.003	52.873	0.002	0.002	0.000	0.000	0.000	0.000
415	A	815	THR	0	0.026	0.004	55.277	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	816	ASN	0	-0.014	-0.005	53.087	0.001	0.001	0.000	0.000	0.000	0.000
417	A	817	GLY	0	0.051	0.042	52.211	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	818	LYS	1	0.777	0.864	47.149	0.056	0.056	0.000	0.000	0.000	0.000
419	A	819	LEU	0	0.037	0.015	47.366	0.002	0.002	0.000	0.000	0.000	0.000
420	A	820	PHE	0	-0.069	-0.051	47.690	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	821	HIS	0	0.056	0.045	46.813	0.003	0.003	0.000	0.000	0.000	0.000
422	A	822	ILE	0	0.011	0.008	49.001	0.000	0.000	0.000	0.000	0.000	0.000
423	A	823	ASP	-1	-0.780	-0.874	50.152	-0.035	-0.035	0.000	0.000	0.000	0.000
424	A	824	PHE	0	0.004	-0.006	45.768	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	825	GLY	0	0.025	0.012	47.454	0.000	0.000	0.000	0.000	0.000	0.000
426	A	826	TYR	0	-0.021	-0.013	48.185	0.002	0.002	0.000	0.000	0.000	0.000
427	A	827	ILE	0	-0.003	0.008	42.138	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	828	LEU	0	0.003	0.007	37.723	0.002	0.002	0.000	0.000	0.000	0.000
429	A	829	GLY	0	0.030	0.010	41.172	0.001	0.001	0.000	0.000	0.000	0.000
430	A	830	ARG	1	0.839	0.936	43.074	0.038	0.038	0.000	0.000	0.000	0.000
431	A	831	ASP	-1	-0.729	-0.896	46.480	-0.045	-0.045	0.000	0.000	0.000	0.000
432	A	832	PRO	0	-0.074	-0.022	49.396	0.001	0.001	0.000	0.000	0.000	0.000
433	A	833	LYS	1	0.812	0.905	51.955	0.041	0.041	0.000	0.000	0.000	0.000
434	A	834	PRO	0	0.001	-0.003	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	835	MET	0	-0.019	-0.017	48.737	0.000	0.000	0.000	0.000	0.000	0.000
436	A	836	PRO	0	0.010	0.031	44.742	0.000	0.000	0.000	0.000	0.000	0.000
437	A	837	PRO	0	0.008	-0.018	46.545	0.002	0.002	0.000	0.000	0.000	0.000
438	A	838	PRO	0	-0.013	-0.007	40.946	0.001	0.001	0.000	0.000	0.000	0.000
439	A	839	MET	0	0.011	0.015	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	840	LYS	1	0.844	0.939	43.837	0.056	0.056	0.000	0.000	0.000	0.000
441	A	841	LEU	0	0.000	0.000	45.669	0.001	0.001	0.000	0.000	0.000	0.000
442	A	842	SER	0	0.016	-0.020	48.809	0.002	0.002	0.000	0.000	0.000	0.000
443	A	843	LYS	1	0.825	0.879	52.420	0.040	0.040	0.000	0.000	0.000	0.000
444	A	844	GLU	-1	-0.781	-0.880	54.541	-0.044	-0.044	0.000	0.000	0.000	0.000
445	A	845	MET	0	-0.014	0.001	48.968	0.000	0.000	0.000	0.000	0.000	0.000
446	A	846	VAL	0	0.048	0.020	49.337	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	847	GLU	-1	-0.848	-0.924	51.659	-0.044	-0.044	0.000	0.000	0.000	0.000
448	A	848	ALA	0	-0.015	-0.002	53.624	0.000	0.000	0.000	0.000	0.000	0.000
449	A	849	MET	0	-0.046	-0.010	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	850	GLY	0	0.002	0.011	51.079	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	851	GLY	0	-0.019	-0.005	52.884	0.001	0.001	0.000	0.000	0.000	0.000
452	A	852	ILE	0	0.004	-0.005	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	853	SER	0	-0.012	-0.001	48.673	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	854	SER	0	-0.011	-0.011	49.328	0.001	0.001	0.000	0.000	0.000	0.000
455	A	855	GLU	-1	-0.859	-0.927	47.655	-0.068	-0.068	0.000	0.000	0.000	0.000
456	A	856	HIS	0	0.027	0.000	46.581	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	857	HIS	0	0.028	0.003	46.611	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	858	HIS	0	0.004	0.001	41.254	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	859	GLU	-1	-0.769	-0.866	41.289	-0.099	-0.099	0.000	0.000	0.000	0.000
460	A	860	PHE	0	0.023	0.005	41.885	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	861	ARG	1	0.803	0.873	40.654	0.080	0.080	0.000	0.000	0.000	0.000
462	A	862	LYS	1	0.822	0.899	37.441	0.094	0.094	0.000	0.000	0.000	0.000
463	A	863	GLN	0	-0.044	-0.042	36.953	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	864	CYS	0	-0.069	-0.010	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	865	TYR	0	0.030	0.005	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	866	THR	0	0.025	0.003	32.597	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	867	ALA	0	0.024	0.025	32.428	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	868	TYR	0	-0.015	-0.025	31.984	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	869	LEU	0	-0.029	-0.007	28.121	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	870	HIS	0	-0.030	-0.012	27.658	-0.024	-0.024	0.000	0.000	0.000	0.000
471	A	871	LEU	0	-0.023	-0.026	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	872	ARG	1	0.784	0.880	25.451	0.183	0.183	0.000	0.000	0.000	0.000
473	A	873	ARG	1	0.827	0.907	23.497	0.203	0.203	0.000	0.000	0.000	0.000
474	A	874	HIS	0	-0.064	-0.034	24.316	-0.008	-0.008	0.000	0.000	0.000	0.000
475	A	875	ALA	0	0.056	0.027	25.418	0.014	0.014	0.000	0.000	0.000	0.000
476	A	876	ASN	0	0.001	0.003	21.778	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	877	VAL	0	0.035	0.021	25.661	0.011	0.011	0.000	0.000	0.000	0.000
478	A	878	MET	0	-0.006	0.010	28.897	0.011	0.011	0.000	0.000	0.000	0.000
479	A	879	LEU	0	0.053	0.028	26.944	0.009	0.009	0.000	0.000	0.000	0.000
480	A	880	ASN	0	-0.039	-0.013	25.270	0.008	0.008	0.000	0.000	0.000	0.000
481	A	881	LEU	0	-0.008	0.000	29.465	0.009	0.009	0.000	0.000	0.000	0.000
482	A	882	PHE	0	0.021	-0.007	33.018	0.007	0.007	0.000	0.000	0.000	0.000
483	A	883	SER	0	-0.031	-0.031	30.545	0.006	0.006	0.000	0.000	0.000	0.000
484	A	884	LEU	0	-0.060	-0.022	32.596	0.006	0.006	0.000	0.000	0.000	0.000
485	A	885	MET	0	-0.054	-0.024	35.186	0.004	0.004	0.000	0.000	0.000	0.000
486	A	886	VAL	0	0.020	0.019	35.188	0.001	0.001	0.000	0.000	0.000	0.000
487	A	887	ASP	-1	-0.816	-0.886	38.319	-0.022	-0.022	0.000	0.000	0.000	0.000
488	A	888	ALA	0	-0.052	-0.030	41.086	0.002	0.002	0.000	0.000	0.000	0.000
489	A	889	THR	0	-0.025	-0.014	42.857	0.000	0.000	0.000	0.000	0.000	0.000
490	A	890	VAL	0	0.017	0.023	43.482	0.000	0.000	0.000	0.000	0.000	0.000
491	A	891	PRO	0	0.045	0.013	45.045	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	892	ASP	-1	-0.760	-0.882	44.524	-0.038	-0.038	0.000	0.000	0.000	0.000
493	A	893	ILE	0	-0.080	-0.034	39.586	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	894	ALA	0	0.021	-0.003	42.243	0.001	0.001	0.000	0.000	0.000	0.000
495	A	895	LEU	0	-0.052	-0.025	44.627	0.002	0.002	0.000	0.000	0.000	0.000
496	A	896	GLU	-1	-0.903	-0.953	40.294	-0.031	-0.031	0.000	0.000	0.000	0.000
497	A	897	PRO	0	0.035	0.030	39.626	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	898	ASP	-1	-0.907	-0.945	36.071	-0.032	-0.032	0.000	0.000	0.000	0.000
499	A	899	LYS	1	0.826	0.899	35.167	0.030	0.030	0.000	0.000	0.000	0.000
500	A	900	ALA	0	-0.045	-0.013	36.633	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	901	VAL	0	0.050	0.013	31.425	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	902	LYS	1	0.952	0.983	29.896	0.064	0.064	0.000	0.000	0.000	0.000
503	A	903	LYS	1	0.924	0.968	32.870	0.045	0.045	0.000	0.000	0.000	0.000
504	A	904	VAL	0	0.004	0.013	32.224	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	905	GLU	-1	-0.886	-0.929	27.661	-0.100	-0.100	0.000	0.000	0.000	0.000
506	A	906	GLU	-1	-0.949	-0.972	29.738	-0.082	-0.082	0.000	0.000	0.000	0.000
507	A	907	ASN	0	-0.012	0.002	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	908	LEU	0	-0.006	-0.001	28.716	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	909	GLN	0	-0.001	0.000	29.005	-0.014	-0.014	0.000	0.000	0.000	0.000
510	A	910	LEU	0	-0.016	-0.022	24.281	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	911	GLY	0	-0.027	0.004	23.394	-0.017	-0.017	0.000	0.000	0.000	0.000
512	A	912	LEU	0	-0.003	0.016	23.584	-0.012	-0.012	0.000	0.000	0.000	0.000
513	A	913	THR	0	-0.003	-0.028	22.565	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	914	ASP	-1	-0.744	-0.882	24.516	-0.198	-0.198	0.000	0.000	0.000	0.000
515	A	915	GLU	-1	-0.850	-0.911	25.146	-0.223	-0.223	0.000	0.000	0.000	0.000
516	A	916	GLU	-1	-0.867	-0.915	26.232	-0.165	-0.165	0.000	0.000	0.000	0.000
517	A	917	ALA	0	-0.010	0.002	28.422	0.015	0.015	0.000	0.000	0.000	0.000
518	A	918	VAL	0	-0.006	-0.012	30.217	0.013	0.013	0.000	0.000	0.000	0.000
519	A	919	GLN	0	-0.034	-0.027	30.923	0.016	0.016	0.000	0.000	0.000	0.000
520	A	920	HIS	0	0.011	0.011	32.699	0.008	0.008	0.000	0.000	0.000	0.000
521	A	921	LEU	0	-0.001	-0.010	34.295	0.008	0.008	0.000	0.000	0.000	0.000
522	A	922	GLN	0	-0.059	-0.021	36.228	0.009	0.009	0.000	0.000	0.000	0.000
523	A	923	SER	0	0.023	0.019	37.815	0.007	0.007	0.000	0.000	0.000	0.000
524	A	924	LEU	0	0.018	0.005	37.077	0.007	0.007	0.000	0.000	0.000	0.000
525	A	925	LEU	0	0.006	0.008	39.476	0.006	0.006	0.000	0.000	0.000	0.000
526	A	926	ASP	-1	-0.759	-0.847	42.201	-0.075	-0.075	0.000	0.000	0.000	0.000
527	A	927	VAL	0	-0.020	0.006	43.091	0.004	0.004	0.000	0.000	0.000	0.000
528	A	928	SER	0	-0.028	-0.022	44.075	0.004	0.004	0.000	0.000	0.000	0.000
529	A	929	ILE	0	-0.011	-0.015	45.025	0.003	0.003	0.000	0.000	0.000	0.000
530	A	930	THR	0	-0.055	-0.061	47.606	0.003	0.003	0.000	0.000	0.000	0.000
531	A	931	ALA	0	-0.005	0.007	49.650	0.003	0.003	0.000	0.000	0.000	0.000
532	A	932	VAL	0	-0.023	0.002	50.411	0.003	0.003	0.000	0.000	0.000	0.000
533	A	933	MET	0	0.011	0.019	52.040	0.002	0.002	0.000	0.000	0.000	0.000
534	A	934	PRO	0	0.023	0.006	54.373	0.000	0.000	0.000	0.000	0.000	0.000
535	A	935	ALA	0	0.011	0.003	56.717	0.001	0.001	0.000	0.000	0.000	0.000
536	A	936	LEU	0	-0.019	-0.004	50.451	0.000	0.000	0.000	0.000	0.000	0.000
537	A	937	VAL	0	0.048	0.032	54.025	0.000	0.000	0.000	0.000	0.000	0.000
538	A	938	GLU	-1	-0.814	-0.884	55.454	-0.037	-0.037	0.000	0.000	0.000	0.000
539	A	939	GLN	0	-0.012	-0.001	52.303	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	940	ILE	0	0.047	0.026	50.485	0.000	0.000	0.000	0.000	0.000	0.000
541	A	941	HIS	0	-0.035	-0.008	54.231	0.002	0.002	0.000	0.000	0.000	0.000
542	A	942	ARG	1	0.857	0.899	57.756	0.038	0.038	0.000	0.000	0.000	0.000
543	A	943	PHE	0	-0.008	-0.014	51.472	0.001	0.001	0.000	0.000	0.000	0.000
544	A	944	THR	0	-0.033	-0.024	55.279	0.000	0.000	0.000	0.000	0.000	0.000
545	A	945	GLN	0	-0.068	-0.045	56.226	0.002	0.002	0.000	0.000	0.000	0.000
546	A	946	TYR	0	-0.054	-0.016	55.462	0.001	0.001	0.000	0.000	0.000	0.000
547	A	947	TRP	0	0.004	0.006	52.013	0.001	0.001	0.000	0.000	0.000	0.000
548	A	948	ARG	1	0.909	0.973	57.523	0.032	0.032	0.000	0.000	0.000	0.000

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