FMO DATABASE

FMODB ID: G55N1

Calculation Name: 4A2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A2P

Chain ID: A

ChEMBL ID:

UniProt ID: D3TI84

Base Structure: X-ray

Registration Date: 2023-09-21

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	490
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9019247.075615
FMO2-HF: Nuclear repulsion	8819902.277418
FMO2-HF: Total energy	-199344.798197
FMO2-MP2: Total energy	-199919.897511

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:246:ALA)

Summations of interaction energy for fragment #1(A:246: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.
-5.049	-0.688	2.488	-2.325	-4.525	-0.006

Interaction energy analysis for fragmet #1(A:246:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.019

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	248	SER	0	0.058	0.013	3.808	-1.994	-0.666	-0.016	-0.672	-0.640	0.004
4	A	249	TYR	0	-0.009	-0.035	6.641	0.180	0.180	0.000	0.000	0.000	0.000
5	A	250	GLN	0	-0.063	-0.019	2.925	-0.618	0.566	0.300	-0.578	-0.905	-0.005
6	A	251	ILE	0	0.062	0.027	2.606	-0.323	0.274	0.447	-0.226	-0.819	-0.001
7	A	252	GLU	-1	-0.776	-0.861	5.261	-0.156	-0.119	-0.001	-0.001	-0.035	0.000
8	A	253	LEU	0	-0.021	-0.027	8.216	0.126	0.126	0.000	0.000	0.000	0.000
9	A	254	ALA	0	0.036	0.013	6.835	0.096	0.096	0.000	0.000	0.000	0.000
10	A	255	GLN	0	-0.013	0.007	8.188	0.096	0.096	0.000	0.000	0.000	0.000
11	A	256	PRO	0	0.015	0.010	10.972	0.035	0.035	0.000	0.000	0.000	0.000
12	A	257	ALA	0	0.022	0.002	12.151	0.021	0.021	0.000	0.000	0.000	0.000
13	A	258	ILE	0	0.009	0.013	7.684	0.022	0.022	0.000	0.000	0.000	0.000
14	A	259	ASN	0	-0.093	-0.039	12.280	0.001	0.001	0.000	0.000	0.000	0.000
15	A	260	GLY	0	0.016	0.006	15.473	0.025	0.025	0.000	0.000	0.000	0.000
16	A	261	LYS	1	0.818	0.911	17.128	0.179	0.179	0.000	0.000	0.000	0.000
17	A	262	ASN	0	0.028	0.017	17.160	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	263	ALA	0	-0.011	0.005	15.076	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	264	LEU	0	-0.001	-0.003	17.079	0.018	0.018	0.000	0.000	0.000	0.000
20	A	265	ILE	0	-0.006	-0.004	11.274	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	266	CYS	0	-0.061	-0.024	14.567	0.036	0.036	0.000	0.000	0.000	0.000
22	A	267	ALA	0	0.049	0.011	12.545	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	268	PRO	0	0.031	0.025	13.871	0.021	0.021	0.000	0.000	0.000	0.000
24	A	269	THR	0	0.041	0.006	13.929	0.024	0.024	0.000	0.000	0.000	0.000
25	A	270	GLY	0	0.011	0.009	12.920	0.001	0.001	0.000	0.000	0.000	0.000
26	A	271	SER	0	-0.007	0.001	10.219	0.072	0.072	0.000	0.000	0.000	0.000
27	A	272	GLY	0	0.011	0.014	7.669	0.049	0.049	0.000	0.000	0.000	0.000
28	A	273	LYS	1	0.964	0.988	7.841	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	274	THR	0	0.058	0.026	10.199	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.016	0.035	2.492	-0.899	-0.176	1.646	-0.698	-1.671	-0.003
31	A	276	VAL	0	0.031	0.011	5.975	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	277	SER	0	-0.031	-0.028	7.085	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	278	ILE	0	0.023	0.014	6.066	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	279	LEU	0	0.021	0.011	3.134	-0.609	-0.117	0.112	-0.150	-0.455	-0.001
35	A	280	ILE	0	-0.011	0.014	6.714	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	281	CYS	0	-0.058	-0.018	9.833	0.006	0.006	0.000	0.000	0.000	0.000
37	A	282	GLU	-1	-0.869	-0.922	6.357	-0.519	-0.519	0.000	0.000	0.000	0.000
38	A	283	HIS	0	-0.024	-0.027	6.754	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	284	HIS	0	0.000	0.025	11.429	0.034	0.034	0.000	0.000	0.000	0.000
40	A	285	PHE	0	-0.031	-0.037	13.806	0.013	0.013	0.000	0.000	0.000	0.000
41	A	286	GLN	0	-0.058	-0.020	12.967	0.028	0.028	0.000	0.000	0.000	0.000
42	A	287	ASN	0	-0.040	-0.011	13.337	0.010	0.010	0.000	0.000	0.000	0.000
43	A	288	MET	0	0.011	0.007	17.167	0.017	0.017	0.000	0.000	0.000	0.000
44	A	289	PRO	0	-0.031	0.001	19.910	0.008	0.008	0.000	0.000	0.000	0.000
45	A	290	ALA	0	-0.037	-0.034	23.414	0.009	0.009	0.000	0.000	0.000	0.000
46	A	291	GLY	0	0.040	0.022	25.988	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	292	ARG	1	0.876	0.932	23.696	0.107	0.107	0.000	0.000	0.000	0.000
48	A	293	LYS	1	1.013	1.007	23.634	0.050	0.050	0.000	0.000	0.000	0.000
49	A	294	ALA	0	-0.004	-0.003	19.336	0.004	0.004	0.000	0.000	0.000	0.000
50	A	295	LYS	1	0.814	0.902	21.106	0.038	0.038	0.000	0.000	0.000	0.000
51	A	296	VAL	0	0.004	0.005	15.916	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	297	VAL	0	0.011	0.019	19.315	0.013	0.013	0.000	0.000	0.000	0.000
53	A	298	PHE	0	-0.008	-0.008	14.339	0.001	0.001	0.000	0.000	0.000	0.000
54	A	299	LEU	0	0.012	0.008	18.974	0.011	0.011	0.000	0.000	0.000	0.000
55	A	300	ALA	0	0.019	-0.006	20.356	0.009	0.009	0.000	0.000	0.000	0.000
56	A	301	THR	0	-0.026	-0.015	22.076	0.000	0.000	0.000	0.000	0.000	0.000
57	A	302	LYS	1	0.908	0.957	21.963	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	303	VAL	0	0.105	0.037	24.017	0.009	0.009	0.000	0.000	0.000	0.000
59	A	304	PRO	0	0.023	0.008	24.324	0.005	0.005	0.000	0.000	0.000	0.000
60	A	305	VAL	0	0.001	-0.004	18.824	0.010	0.010	0.000	0.000	0.000	0.000
61	A	306	TYR	0	-0.025	-0.019	20.134	0.018	0.018	0.000	0.000	0.000	0.000
62	A	307	GLU	-1	-0.778	-0.866	21.245	0.104	0.104	0.000	0.000	0.000	0.000
63	A	308	GLN	0	-0.032	-0.027	17.629	0.003	0.003	0.000	0.000	0.000	0.000
64	A	309	GLN	0	-0.007	-0.001	14.942	0.055	0.055	0.000	0.000	0.000	0.000
65	A	310	LYS	1	0.861	0.937	16.808	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	311	ASN	0	-0.005	-0.006	18.192	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.018	-0.003	12.106	0.007	0.007	0.000	0.000	0.000	0.000
68	A	313	PHE	0	0.019	-0.003	13.410	0.008	0.008	0.000	0.000	0.000	0.000
69	A	314	LYS	1	0.827	0.922	14.840	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.030	-0.018	12.954	0.011	0.011	0.000	0.000	0.000	0.000
71	A	316	HIS	0	-0.033	-0.014	7.210	0.144	0.144	0.000	0.000	0.000	0.000
72	A	317	PHE	0	0.022	0.005	10.597	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	318	GLU	-1	-0.782	-0.891	14.383	0.031	0.031	0.000	0.000	0.000	0.000
74	A	319	ARG	1	0.806	0.901	12.770	-0.166	-0.166	0.000	0.000	0.000	0.000
75	A	320	GLN	0	-0.074	-0.040	10.800	0.005	0.005	0.000	0.000	0.000	0.000
76	A	321	GLY	0	-0.007	0.008	15.912	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	322	TYR	0	-0.030	0.002	14.437	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	323	SER	0	0.023	0.018	19.113	0.020	0.020	0.000	0.000	0.000	0.000
79	A	324	VAL	0	0.005	-0.004	17.147	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	325	GLN	0	0.042	0.026	20.581	0.019	0.019	0.000	0.000	0.000	0.000
81	A	326	GLY	0	0.031	-0.005	22.537	0.001	0.001	0.000	0.000	0.000	0.000
82	A	327	ILE	0	-0.024	0.015	23.884	0.003	0.003	0.000	0.000	0.000	0.000
83	A	328	SER	0	0.004	-0.029	26.510	0.003	0.003	0.000	0.000	0.000	0.000
84	A	329	GLY	0	0.003	0.001	28.796	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	330	GLU	-1	-0.919	-0.949	31.541	0.063	0.063	0.000	0.000	0.000	0.000
86	A	331	ASN	0	-0.094	-0.076	29.311	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	332	PHE	0	0.098	0.051	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	333	SER	0	-0.052	-0.021	33.192	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	334	ASN	0	-0.009	-0.011	34.030	0.000	0.000	0.000	0.000	0.000	0.000
90	A	335	VAL	0	-0.011	0.010	33.775	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	336	SER	0	0.058	0.022	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	337	VAL	0	0.014	-0.010	29.881	0.000	0.000	0.000	0.000	0.000	0.000
93	A	338	GLU	-1	-0.870	-0.923	30.768	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	339	LYS	1	0.895	0.956	31.669	0.000	0.000	0.000	0.000	0.000	0.000
95	A	340	VAL	0	0.028	0.020	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	341	ILE	0	-0.018	-0.009	26.497	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	342	GLU	-1	-0.948	-0.961	26.609	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	343	ASP	-1	-0.915	-0.962	27.778	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	344	SER	0	-0.101	-0.051	22.800	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	345	ASP	-1	-0.834	-0.920	19.655	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	346	ILE	0	-0.064	-0.041	15.160	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	347	ILE	0	0.012	0.003	19.505	0.012	0.012	0.000	0.000	0.000	0.000
103	A	348	VAL	0	-0.041	0.004	18.345	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	349	VAL	0	0.018	0.004	21.094	0.000	0.000	0.000	0.000	0.000	0.000
105	A	350	THR	0	-0.003	-0.001	23.619	0.007	0.007	0.000	0.000	0.000	0.000
106	A	351	PRO	0	0.016	0.001	25.340	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	352	GLN	0	0.055	0.019	27.542	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	353	ILE	0	0.008	0.030	28.612	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	354	LEU	0	0.050	0.023	25.912	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	355	VAL	0	-0.015	-0.007	29.977	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	356	ASN	0	0.015	-0.002	32.400	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	357	SER	0	0.018	0.007	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	358	PHE	0	-0.053	-0.029	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	359	GLU	-1	-1.013	-1.009	35.177	0.004	0.004	0.000	0.000	0.000	0.000
115	A	360	ASP	-1	-0.920	-0.930	37.634	0.007	0.007	0.000	0.000	0.000	0.000
116	A	361	GLY	0	-0.012	-0.001	38.295	0.000	0.000	0.000	0.000	0.000	0.000
117	A	362	THR	0	-0.073	-0.064	35.856	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	363	LEU	0	-0.015	0.005	30.043	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	364	THR	0	0.016	-0.014	34.707	0.001	0.001	0.000	0.000	0.000	0.000
120	A	365	SER	0	-0.040	-0.030	32.188	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	366	LEU	0	-0.010	0.003	27.048	0.002	0.002	0.000	0.000	0.000	0.000
122	A	367	SER	0	0.004	-0.012	27.093	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	368	ILE	0	0.004	0.018	26.409	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	369	PHE	0	-0.021	-0.003	22.905	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	370	THR	0	0.028	-0.005	19.819	0.002	0.002	0.000	0.000	0.000	0.000
126	A	371	LEU	0	-0.027	0.005	14.652	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	372	MET	0	-0.014	0.009	19.384	0.012	0.012	0.000	0.000	0.000	0.000
128	A	373	ILE	0	0.002	-0.010	13.877	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	374	PHE	0	0.021	0.001	17.796	0.017	0.017	0.000	0.000	0.000	0.000
130	A	375	ASP	-1	-0.785	-0.912	17.150	0.129	0.129	0.000	0.000	0.000	0.000
131	A	376	GLU	-1	-0.975	-0.979	18.741	0.100	0.100	0.000	0.000	0.000	0.000
132	A	377	CYS	0	0.059	0.042	20.113	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	378	HIS	0	0.080	0.065	21.858	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	379	ASN	0	-0.083	-0.040	24.197	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	380	THR	0	-0.019	-0.019	24.701	0.000	0.000	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.006	-0.016	27.348	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	382	GLY	0	0.000	0.018	30.883	0.004	0.004	0.000	0.000	0.000	0.000
138	A	383	ASN	0	0.015	0.003	34.072	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	384	HIS	0	0.008	0.019	26.260	0.003	0.003	0.000	0.000	0.000	0.000
140	A	385	PRO	0	0.046	0.002	29.428	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.049	-0.050	22.145	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	387	ASN	0	0.039	0.013	27.600	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	388	VAL	0	0.039	0.055	30.142	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	389	LEU	0	0.000	0.002	26.814	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	390	MET	0	-0.008	0.000	24.529	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	391	THR	0	-0.068	-0.031	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.948	0.977	31.796	0.008	0.008	0.000	0.000	0.000	0.000
148	A	393	TYR	0	-0.049	-0.055	25.296	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	394	LEU	0	-0.019	-0.029	29.448	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	395	GLU	-1	-0.954	-0.982	31.748	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	396	GLN	0	-0.020	-0.028	31.762	0.002	0.002	0.000	0.000	0.000	0.000
152	A	397	LYS	1	0.808	0.903	28.305	0.054	0.054	0.000	0.000	0.000	0.000
153	A	398	PHE	0	-0.041	-0.026	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	399	ASN	0	-0.008	0.006	35.468	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	400	SER	0	-0.026	-0.003	34.356	0.000	0.000	0.000	0.000	0.000	0.000
156	A	401	ALA	0	0.056	0.026	33.202	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	402	SER	0	-0.030	-0.010	31.034	0.000	0.000	0.000	0.000	0.000	0.000
158	A	403	GLN	0	-0.041	-0.040	25.705	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	404	LEU	0	-0.001	0.018	26.471	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	405	PRO	0	-0.044	-0.002	22.316	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	406	GLN	0	-0.005	-0.018	15.616	0.004	0.004	0.000	0.000	0.000	0.000
162	A	407	ILE	0	-0.033	-0.024	19.977	0.011	0.011	0.000	0.000	0.000	0.000
163	A	408	LEU	0	0.018	0.006	12.453	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	409	GLY	0	0.028	0.021	17.022	0.020	0.020	0.000	0.000	0.000	0.000
165	A	410	LEU	0	-0.020	-0.011	12.821	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	411	THR	0	-0.008	-0.043	16.223	0.020	0.020	0.000	0.000	0.000	0.000
167	A	412	ALA	0	0.002	0.010	17.131	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	413	SER	0	-0.035	-0.035	18.173	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	414	VAL	0	0.069	0.029	20.971	0.002	0.002	0.000	0.000	0.000	0.000
170	A	415	GLY	0	0.004	-0.003	23.182	0.000	0.000	0.000	0.000	0.000	0.000
171	A	416	VAL	0	0.017	-0.012	26.372	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	417	GLY	0	0.018	0.022	29.592	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	418	ASN	0	-0.074	-0.044	32.162	0.005	0.005	0.000	0.000	0.000	0.000
174	A	419	ALA	0	0.000	0.017	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	420	LYS	1	0.955	0.990	34.947	0.007	0.007	0.000	0.000	0.000	0.000
176	A	421	ASN	0	0.017	-0.026	35.401	0.000	0.000	0.000	0.000	0.000	0.000
177	A	422	ILE	0	0.101	0.046	30.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	423	GLU	-1	-0.791	-0.876	31.789	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	424	GLU	-1	-0.846	-0.926	33.940	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	425	THR	0	-0.053	-0.032	28.485	0.002	0.002	0.000	0.000	0.000	0.000
181	A	426	ILE	0	-0.011	-0.016	28.684	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	427	GLU	-1	-0.792	-0.876	29.527	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	428	HIS	0	-0.016	0.006	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	429	ILE	0	0.012	0.003	24.341	0.000	0.000	0.000	0.000	0.000	0.000
185	A	430	CYS	0	-0.004	-0.002	26.274	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	431	SER	0	0.034	0.033	28.177	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	432	LEU	0	-0.015	0.004	24.085	0.000	0.000	0.000	0.000	0.000	0.000
188	A	433	CYS	0	-0.077	-0.047	23.837	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	434	SER	0	-0.061	-0.038	25.325	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	435	TYR	0	0.033	0.012	27.731	0.000	0.000	0.000	0.000	0.000	0.000
191	A	436	LEU	0	-0.034	-0.026	22.075	0.003	0.003	0.000	0.000	0.000	0.000
192	A	437	ASP	-1	-0.761	-0.832	23.688	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	438	ILE	0	-0.044	-0.020	20.129	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	439	GLN	0	0.029	0.006	21.085	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	440	ALA	0	0.000	-0.005	17.806	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	441	ILE	0	0.041	0.019	18.520	0.009	0.009	0.000	0.000	0.000	0.000
197	A	442	SER	0	-0.051	-0.021	12.265	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	443	THR	0	0.018	0.003	14.415	0.023	0.023	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.026	-0.007	11.046	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	445	ARG	1	0.876	0.932	13.448	0.210	0.210	0.000	0.000	0.000	0.000
201	A	446	GLU	-1	-0.913	-0.957	13.232	-0.236	-0.236	0.000	0.000	0.000	0.000
202	A	447	ASN	0	-0.037	-0.046	10.418	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	448	ILE	0	0.015	0.007	12.642	0.052	0.052	0.000	0.000	0.000	0.000
204	A	449	GLN	0	0.050	0.014	15.293	0.031	0.031	0.000	0.000	0.000	0.000
205	A	450	GLU	-1	-0.839	-0.898	7.876	-0.471	-0.471	0.000	0.000	0.000	0.000
206	A	451	LEU	0	0.026	0.007	10.941	0.118	0.118	0.000	0.000	0.000	0.000
207	A	452	GLN	0	-0.011	-0.010	11.901	0.057	0.057	0.000	0.000	0.000	0.000
208	A	453	ARG	1	0.932	0.966	12.085	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	454	PHE	0	-0.026	-0.020	7.740	0.122	0.122	0.000	0.000	0.000	0.000
210	A	455	MET	0	-0.073	-0.014	11.948	0.073	0.073	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.039	0.022	14.687	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	457	LYS	1	0.901	0.941	18.169	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	458	PRO	0	-0.026	0.001	20.122	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.849	-0.918	23.477	0.079	0.079	0.000	0.000	0.000	0.000
215	A	460	ILE	0	-0.003	-0.009	25.857	0.003	0.003	0.000	0.000	0.000	0.000
216	A	461	ASP	-1	-0.809	-0.892	28.881	0.063	0.063	0.000	0.000	0.000	0.000
217	A	462	VAL	0	-0.024	-0.010	32.479	0.003	0.003	0.000	0.000	0.000	0.000
218	A	463	ARG	1	0.897	0.949	34.976	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	464	LEU	0	-0.014	0.000	38.374	0.001	0.001	0.000	0.000	0.000	0.000
220	A	465	VAL	0	-0.011	-0.006	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	466	LYS	1	0.960	0.976	44.009	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.970	0.985	45.795	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	468	ARG	1	0.878	0.942	49.061	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	469	ILE	0	-0.007	0.001	52.741	0.000	0.000	0.000	0.000	0.000	0.000
225	A	470	HIS	0	0.027	0.018	55.508	0.000	0.000	0.000	0.000	0.000	0.000
226	A	471	ASN	0	0.016	-0.013	52.829	0.000	0.000	0.000	0.000	0.000	0.000
227	A	472	PRO	0	0.038	0.007	56.685	0.000	0.000	0.000	0.000	0.000	0.000
228	A	473	PHE	0	0.055	0.033	54.461	0.000	0.000	0.000	0.000	0.000	0.000
229	A	474	ALA	0	0.061	0.030	54.599	0.000	0.000	0.000	0.000	0.000	0.000
230	A	475	ALA	0	0.014	0.024	56.272	0.000	0.000	0.000	0.000	0.000	0.000
231	A	476	ILE	0	0.022	0.004	59.509	0.000	0.000	0.000	0.000	0.000	0.000
232	A	477	ILE	0	0.037	0.022	55.830	0.000	0.000	0.000	0.000	0.000	0.000
233	A	478	SER	0	-0.013	-0.033	56.318	0.000	0.000	0.000	0.000	0.000	0.000
234	A	479	ASN	0	-0.037	-0.005	57.936	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	480	LEU	0	0.030	0.023	60.572	0.000	0.000	0.000	0.000	0.000	0.000
236	A	481	MET	0	-0.066	-0.011	53.243	0.000	0.000	0.000	0.000	0.000	0.000
237	A	482	SER	0	-0.011	-0.012	59.008	0.000	0.000	0.000	0.000	0.000	0.000
238	A	483	GLU	-1	-0.883	-0.954	61.026	0.022	0.022	0.000	0.000	0.000	0.000
239	A	484	THR	0	-0.017	-0.015	59.960	0.000	0.000	0.000	0.000	0.000	0.000
240	A	485	GLU	-1	-0.789	-0.873	56.546	0.028	0.028	0.000	0.000	0.000	0.000
241	A	486	ALA	0	-0.058	-0.022	60.711	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	487	LEU	0	0.005	0.000	64.300	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	488	MET	0	-0.016	-0.017	56.734	0.000	0.000	0.000	0.000	0.000	0.000
244	A	489	ARG	1	0.849	0.898	58.655	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	490	THR	0	-0.061	-0.021	63.644	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	491	ILE	0	-0.043	-0.012	64.667	0.000	0.000	0.000	0.000	0.000	0.000
247	A	492	TYR	0	-0.031	-0.008	59.246	0.000	0.000	0.000	0.000	0.000	0.000
248	A	493	SER	0	0.002	0.008	62.201	0.001	0.001	0.000	0.000	0.000	0.000
249	A	503	LYS	1	0.961	0.969	52.909	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	504	ASP	-1	-0.930	-0.960	50.578	0.028	0.028	0.000	0.000	0.000	0.000
251	A	505	PHE	0	-0.018	-0.012	50.617	0.002	0.002	0.000	0.000	0.000	0.000
252	A	506	GLY	0	0.043	0.029	49.509	0.000	0.000	0.000	0.000	0.000	0.000
253	A	507	THR	0	-0.067	-0.022	45.044	0.001	0.001	0.000	0.000	0.000	0.000
254	A	508	GLN	0	0.016	-0.015	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	509	ASN	0	0.026	-0.003	43.782	0.002	0.002	0.000	0.000	0.000	0.000
256	A	510	TYR	0	0.010	-0.025	45.563	0.000	0.000	0.000	0.000	0.000	0.000
257	A	511	GLU	-1	-0.762	-0.860	44.711	0.047	0.047	0.000	0.000	0.000	0.000
258	A	512	HIS	0	-0.021	-0.003	42.447	0.002	0.002	0.000	0.000	0.000	0.000
259	A	513	TRP	0	-0.008	-0.001	45.539	0.000	0.000	0.000	0.000	0.000	0.000
260	A	514	ILE	0	0.040	0.041	49.062	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	515	VAL	0	-0.003	0.007	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	516	VAL	0	-0.050	-0.038	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	517	THR	0	-0.014	-0.016	48.733	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	518	GLN	0	0.016	0.005	50.572	0.001	0.001	0.000	0.000	0.000	0.000
265	A	519	ARG	1	0.871	0.937	43.242	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	520	LYS	1	0.953	0.969	51.076	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	521	CYS	0	-0.005	0.007	53.944	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	522	ARG	1	0.934	0.970	48.223	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	523	LEU	0	-0.035	-0.011	53.849	0.000	0.000	0.000	0.000	0.000	0.000
270	A	524	LEU	0	0.008	0.004	55.883	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	525	GLN	0	-0.048	0.004	58.664	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	526	LEU	0	-0.044	-0.019	60.637	0.000	0.000	0.000	0.000	0.000	0.000
273	A	527	GLU	-1	-0.886	-0.940	63.813	0.018	0.018	0.000	0.000	0.000	0.000
274	A	528	ASP	-1	-0.824	-0.933	67.162	0.020	0.020	0.000	0.000	0.000	0.000
275	A	529	LYS	1	0.890	0.929	62.919	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	530	GLU	-1	-0.909	-0.937	66.266	0.021	0.021	0.000	0.000	0.000	0.000
277	A	531	GLU	-1	-0.940	-0.965	68.279	0.020	0.020	0.000	0.000	0.000	0.000
278	A	532	GLU	-1	-0.886	-0.951	61.558	0.026	0.026	0.000	0.000	0.000	0.000
279	A	533	SER	0	-0.008	-0.013	63.047	0.001	0.001	0.000	0.000	0.000	0.000
280	A	534	ARG	1	0.892	0.935	63.323	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	535	ILE	0	0.046	0.020	62.463	0.001	0.001	0.000	0.000	0.000	0.000
282	A	536	CYS	0	-0.022	0.008	59.169	0.001	0.001	0.000	0.000	0.000	0.000
283	A	537	ARG	1	0.921	0.958	59.970	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	538	ALA	0	0.017	0.021	60.740	0.001	0.001	0.000	0.000	0.000	0.000
285	A	539	LEU	0	0.066	0.022	58.582	0.001	0.001	0.000	0.000	0.000	0.000
286	A	540	PHE	0	-0.053	-0.025	52.983	0.001	0.001	0.000	0.000	0.000	0.000
287	A	541	ILE	0	0.032	0.009	56.680	0.001	0.001	0.000	0.000	0.000	0.000
288	A	542	CYS	0	-0.018	0.000	58.691	0.000	0.000	0.000	0.000	0.000	0.000
289	A	543	THR	0	-0.026	-0.033	53.717	0.001	0.001	0.000	0.000	0.000	0.000
290	A	544	GLU	-1	-0.851	-0.911	52.112	0.043	0.043	0.000	0.000	0.000	0.000
291	A	545	HIS	0	-0.012	-0.019	54.316	0.001	0.001	0.000	0.000	0.000	0.000
292	A	546	LEU	0	-0.013	0.005	54.786	0.000	0.000	0.000	0.000	0.000	0.000
293	A	547	ARG	1	0.780	0.851	47.417	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	548	LYS	1	0.912	0.968	50.549	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	549	TYR	0	0.036	0.017	53.007	0.001	0.001	0.000	0.000	0.000	0.000
296	A	550	ASN	0	0.029	0.001	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	551	ASP	-1	-0.854	-0.908	47.505	0.049	0.049	0.000	0.000	0.000	0.000
298	A	552	ALA	0	0.023	0.008	49.165	0.001	0.001	0.000	0.000	0.000	0.000
299	A	553	LEU	0	0.008	0.018	51.259	0.000	0.000	0.000	0.000	0.000	0.000
300	A	554	ILE	0	-0.008	-0.002	44.712	0.001	0.001	0.000	0.000	0.000	0.000
301	A	555	ILE	0	-0.049	-0.033	47.242	0.001	0.001	0.000	0.000	0.000	0.000
302	A	556	SER	0	-0.031	-0.010	48.515	0.000	0.000	0.000	0.000	0.000	0.000
303	A	557	GLU	-1	-0.838	-0.916	47.218	0.036	0.036	0.000	0.000	0.000	0.000
304	A	558	ASP	-1	-0.838	-0.868	43.763	0.051	0.051	0.000	0.000	0.000	0.000
305	A	559	ALA	0	0.017	0.024	45.800	0.002	0.002	0.000	0.000	0.000	0.000
306	A	560	ARG	1	0.823	0.866	48.227	-0.046	-0.046	0.000	0.000	0.000	0.000
307	A	561	ILE	0	0.013	-0.004	51.783	0.001	0.001	0.000	0.000	0.000	0.000
308	A	562	ILE	0	0.029	0.017	54.592	0.000	0.000	0.000	0.000	0.000	0.000
309	A	563	ASP	-1	-0.807	-0.887	50.488	0.046	0.046	0.000	0.000	0.000	0.000
310	A	564	ALA	0	-0.033	-0.011	52.295	0.001	0.001	0.000	0.000	0.000	0.000
311	A	565	LEU	0	0.056	0.027	53.293	0.000	0.000	0.000	0.000	0.000	0.000
312	A	566	SER	0	-0.046	-0.008	54.237	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	567	TYR	0	-0.086	-0.078	49.571	0.001	0.001	0.000	0.000	0.000	0.000
314	A	568	LEU	0	-0.011	-0.006	53.690	0.000	0.000	0.000	0.000	0.000	0.000
315	A	569	THR	0	0.004	-0.014	56.589	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	570	GLU	-1	-0.832	-0.897	53.304	0.043	0.043	0.000	0.000	0.000	0.000
317	A	571	PHE	0	-0.013	0.002	55.221	0.000	0.000	0.000	0.000	0.000	0.000
318	A	572	PHE	0	0.077	0.017	56.952	0.000	0.000	0.000	0.000	0.000	0.000
319	A	573	THR	0	-0.052	-0.015	60.071	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	574	ASN	0	-0.030	-0.032	56.725	0.000	0.000	0.000	0.000	0.000	0.000
321	A	575	VAL	0	-0.043	-0.009	59.185	0.000	0.000	0.000	0.000	0.000	0.000
322	A	576	LYS	1	0.857	0.922	61.469	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	577	ASN	0	-0.085	-0.042	62.186	0.000	0.000	0.000	0.000	0.000	0.000
324	A	578	GLY	0	0.017	0.027	62.125	0.000	0.000	0.000	0.000	0.000	0.000
325	A	579	PRO	0	-0.052	-0.045	62.131	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	580	TYR	0	0.010	0.034	64.303	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	581	THR	0	0.009	-0.036	64.560	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	582	GLU	-1	-0.875	-0.922	67.124	0.022	0.022	0.000	0.000	0.000	0.000
329	A	583	LEU	0	-0.015	-0.009	63.335	0.000	0.000	0.000	0.000	0.000	0.000
330	A	584	GLU	-1	-0.809	-0.885	61.630	0.031	0.031	0.000	0.000	0.000	0.000
331	A	585	GLN	0	-0.039	-0.020	64.925	0.000	0.000	0.000	0.000	0.000	0.000
332	A	586	HIS	0	0.014	0.015	66.778	0.000	0.000	0.000	0.000	0.000	0.000
333	A	587	LEU	0	0.004	0.004	61.708	0.000	0.000	0.000	0.000	0.000	0.000
334	A	588	THR	0	-0.008	-0.014	64.138	0.001	0.001	0.000	0.000	0.000	0.000
335	A	589	ALA	0	-0.054	-0.026	65.089	0.000	0.000	0.000	0.000	0.000	0.000
336	A	590	LYS	1	0.800	0.891	65.970	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	591	PHE	0	0.007	0.010	60.148	0.000	0.000	0.000	0.000	0.000	0.000
338	A	592	GLN	0	0.051	0.005	64.476	0.001	0.001	0.000	0.000	0.000	0.000
339	A	593	GLU	-1	-0.862	-0.912	66.888	0.021	0.021	0.000	0.000	0.000	0.000
340	A	594	LYS	1	0.849	0.908	64.391	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	595	GLU	-1	-0.911	-0.944	63.363	0.029	0.029	0.000	0.000	0.000	0.000
342	A	596	PRO	0	0.016	0.009	64.779	0.001	0.001	0.000	0.000	0.000	0.000
343	A	597	GLU	-1	-0.844	-0.921	65.500	0.023	0.023	0.000	0.000	0.000	0.000
344	A	598	LEU	0	-0.014	-0.011	59.929	0.000	0.000	0.000	0.000	0.000	0.000
345	A	599	ILE	0	-0.002	-0.018	61.720	0.001	0.001	0.000	0.000	0.000	0.000
346	A	600	ALA	0	-0.070	-0.023	63.416	0.000	0.000	0.000	0.000	0.000	0.000
347	A	601	LEU	0	-0.009	-0.009	60.064	0.000	0.000	0.000	0.000	0.000	0.000
348	A	602	SER	0	-0.065	-0.043	58.708	0.001	0.001	0.000	0.000	0.000	0.000
349	A	603	LYS	1	0.923	0.955	59.094	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	604	ASP	-1	-0.877	-0.929	59.941	0.027	0.027	0.000	0.000	0.000	0.000
351	A	605	GLU	-1	-0.928	-0.946	58.447	0.030	0.030	0.000	0.000	0.000	0.000
352	A	606	THR	0	-0.045	-0.017	58.078	0.000	0.000	0.000	0.000	0.000	0.000
353	A	607	ASN	0	-0.078	-0.047	56.412	0.002	0.002	0.000	0.000	0.000	0.000
354	A	608	GLU	-1	-0.838	-0.923	53.250	0.039	0.039	0.000	0.000	0.000	0.000
355	A	609	ASN	0	-0.114	-0.085	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	610	PRO	0	0.043	0.019	49.423	0.002	0.002	0.000	0.000	0.000	0.000
357	A	611	LYS	1	0.759	0.862	43.306	-0.045	-0.045	0.000	0.000	0.000	0.000
358	A	612	LEU	0	0.010	0.002	44.501	0.003	0.003	0.000	0.000	0.000	0.000
359	A	613	GLU	-1	-0.873	-0.927	45.424	0.039	0.039	0.000	0.000	0.000	0.000
360	A	614	GLU	-1	-0.861	-0.954	41.966	0.050	0.050	0.000	0.000	0.000	0.000
361	A	615	LEU	0	-0.044	0.002	39.170	0.003	0.003	0.000	0.000	0.000	0.000
362	A	616	VAL	0	0.007	-0.011	41.281	0.004	0.004	0.000	0.000	0.000	0.000
363	A	617	CYS	0	-0.011	-0.006	43.276	0.001	0.001	0.000	0.000	0.000	0.000
364	A	618	ILE	0	-0.057	-0.027	37.378	0.002	0.002	0.000	0.000	0.000	0.000
365	A	619	LEU	0	-0.039	-0.036	37.900	0.004	0.004	0.000	0.000	0.000	0.000
366	A	620	ASP	-1	-0.806	-0.875	40.014	0.054	0.054	0.000	0.000	0.000	0.000
367	A	621	ASP	-1	-0.830	-0.912	39.953	0.052	0.052	0.000	0.000	0.000	0.000
368	A	622	ALA	0	-0.068	-0.027	35.805	0.002	0.002	0.000	0.000	0.000	0.000
369	A	623	TYR	0	-0.120	-0.051	35.972	0.005	0.005	0.000	0.000	0.000	0.000
370	A	624	ARG	1	0.823	0.894	38.788	-0.050	-0.050	0.000	0.000	0.000	0.000
371	A	625	TYR	0	-0.077	-0.058	35.860	0.000	0.000	0.000	0.000	0.000	0.000
372	A	626	ASN	0	-0.006	-0.009	31.470	0.003	0.003	0.000	0.000	0.000	0.000
373	A	627	PRO	0	0.069	0.055	35.540	0.004	0.004	0.000	0.000	0.000	0.000
374	A	628	GLN	0	-0.094	-0.036	32.461	0.006	0.006	0.000	0.000	0.000	0.000
375	A	629	THR	0	0.030	0.009	32.253	0.011	0.011	0.000	0.000	0.000	0.000
376	A	630	ARG	1	0.899	0.946	30.379	-0.141	-0.141	0.000	0.000	0.000	0.000
377	A	631	THR	0	0.043	0.005	31.296	0.009	0.009	0.000	0.000	0.000	0.000
378	A	632	LEU	0	-0.026	-0.012	29.078	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	633	LEU	0	0.012	0.010	32.639	0.000	0.000	0.000	0.000	0.000	0.000
380	A	634	PHE	0	0.015	-0.008	29.648	0.001	0.001	0.000	0.000	0.000	0.000
381	A	635	ALA	0	0.017	0.011	35.137	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	636	LYS	1	0.889	0.913	37.567	-0.049	-0.049	0.000	0.000	0.000	0.000
383	A	637	THR	0	0.020	0.003	39.658	0.000	0.000	0.000	0.000	0.000	0.000
384	A	638	ARG	1	0.999	0.982	39.130	-0.071	-0.071	0.000	0.000	0.000	0.000
385	A	639	ALA	0	0.040	0.026	42.289	0.001	0.001	0.000	0.000	0.000	0.000
386	A	640	LEU	0	0.043	0.021	42.916	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	641	VAL	0	-0.016	0.010	39.643	0.000	0.000	0.000	0.000	0.000	0.000
388	A	642	SER	0	0.001	-0.006	42.438	0.001	0.001	0.000	0.000	0.000	0.000
389	A	643	ALA	0	0.016	0.024	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	644	LEU	0	0.034	0.004	41.484	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	645	LYS	1	0.760	0.850	43.465	-0.061	-0.061	0.000	0.000	0.000	0.000
392	A	646	LYS	1	0.859	0.935	44.861	-0.046	-0.046	0.000	0.000	0.000	0.000
393	A	647	CYS	0	0.002	0.012	46.592	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	648	MET	0	-0.061	-0.038	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	649	GLU	-1	-0.854	-0.903	46.047	0.060	0.060	0.000	0.000	0.000	0.000
396	A	650	GLU	-1	-0.817	-0.871	48.647	0.042	0.042	0.000	0.000	0.000	0.000
397	A	651	ASN	0	-0.007	0.000	46.715	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	652	PRO	0	0.028	0.003	49.953	0.001	0.001	0.000	0.000	0.000	0.000
399	A	653	ILE	0	0.013	0.014	45.987	0.000	0.000	0.000	0.000	0.000	0.000
400	A	654	LEU	0	-0.079	-0.040	42.728	0.002	0.002	0.000	0.000	0.000	0.000
401	A	655	ASN	0	0.058	0.043	46.105	0.001	0.001	0.000	0.000	0.000	0.000
402	A	656	TYR	0	-0.021	-0.009	39.735	0.001	0.001	0.000	0.000	0.000	0.000
403	A	657	ILE	0	-0.036	-0.019	40.084	0.003	0.003	0.000	0.000	0.000	0.000
404	A	658	LYS	1	0.986	0.999	42.781	-0.061	-0.061	0.000	0.000	0.000	0.000
405	A	659	PRO	0	0.014	-0.002	40.321	0.005	0.005	0.000	0.000	0.000	0.000
406	A	660	GLY	0	-0.008	0.006	39.116	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	661	VAL	0	-0.008	0.005	36.414	0.001	0.001	0.000	0.000	0.000	0.000
408	A	692	ASN	0	-0.017	-0.017	38.233	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	693	ARG	1	0.864	0.939	36.112	-0.071	-0.071	0.000	0.000	0.000	0.000
410	A	694	LEU	0	0.039	0.023	35.955	0.003	0.003	0.000	0.000	0.000	0.000
411	A	695	LEU	0	-0.031	-0.019	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	696	ILE	0	0.019	0.024	35.513	0.002	0.002	0.000	0.000	0.000	0.000
413	A	697	ALA	0	0.026	0.014	34.009	0.000	0.000	0.000	0.000	0.000	0.000
414	A	698	THR	0	-0.017	-0.018	35.761	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	699	SER	0	-0.030	0.000	33.245	0.007	0.007	0.000	0.000	0.000	0.000
416	A	711	ASN	0	-0.003	0.003	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	712	LEU	0	-0.012	-0.006	27.862	0.001	0.001	0.000	0.000	0.000	0.000
418	A	713	VAL	0	0.009	0.012	27.197	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	714	VAL	0	0.024	0.012	30.283	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	715	LEU	0	-0.002	-0.011	29.973	0.000	0.000	0.000	0.000	0.000	0.000
421	A	716	TYR	0	-0.024	-0.034	34.118	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	717	GLU	-1	-0.787	-0.884	37.929	0.047	0.047	0.000	0.000	0.000	0.000
423	A	718	TYR	0	-0.006	0.003	31.461	0.001	0.001	0.000	0.000	0.000	0.000
424	A	719	SER	0	-0.004	-0.007	35.481	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	720	GLY	0	0.016	-0.002	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	721	ASN	0	-0.032	-0.032	28.296	0.007	0.007	0.000	0.000	0.000	0.000
427	A	722	VAL	0	0.116	0.061	28.066	0.007	0.007	0.000	0.000	0.000	0.000
428	A	723	THR	0	0.007	-0.012	22.440	0.007	0.007	0.000	0.000	0.000	0.000
429	A	724	LYS	1	0.941	0.979	23.641	-0.080	-0.080	0.000	0.000	0.000	0.000
430	A	725	MET	0	0.005	0.014	24.721	0.014	0.014	0.000	0.000	0.000	0.000
431	A	726	ILE	0	-0.012	-0.006	22.605	0.006	0.006	0.000	0.000	0.000	0.000
432	A	727	GLN	0	-0.048	-0.011	19.109	0.001	0.001	0.000	0.000	0.000	0.000
433	A	728	VAL	0	-0.033	-0.001	22.204	0.017	0.017	0.000	0.000	0.000	0.000
434	A	737	SER	0	-0.019	-0.014	21.592	0.005	0.005	0.000	0.000	0.000	0.000
435	A	738	LYS	1	0.874	0.924	23.696	-0.096	-0.096	0.000	0.000	0.000	0.000
436	A	739	CYS	0	-0.033	-0.007	27.122	0.002	0.002	0.000	0.000	0.000	0.000
437	A	740	ILE	0	0.041	0.029	29.009	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	741	LEU	0	-0.021	-0.008	32.564	0.003	0.003	0.000	0.000	0.000	0.000
439	A	742	VAL	0	0.012	0.017	34.155	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	743	THR	0	-0.031	-0.023	37.663	0.001	0.001	0.000	0.000	0.000	0.000
441	A	744	SER	0	0.025	0.003	40.094	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	745	LYS	1	0.879	0.944	40.931	-0.049	-0.049	0.000	0.000	0.000	0.000
443	A	746	THR	0	0.076	0.028	41.055	0.002	0.002	0.000	0.000	0.000	0.000
444	A	747	GLU	-1	-0.878	-0.959	40.562	0.037	0.037	0.000	0.000	0.000	0.000
445	A	748	VAL	0	-0.035	-0.017	35.839	0.000	0.000	0.000	0.000	0.000	0.000
446	A	749	VAL	0	0.019	0.008	35.969	0.002	0.002	0.000	0.000	0.000	0.000
447	A	750	GLU	-1	-0.778	-0.881	36.103	0.030	0.030	0.000	0.000	0.000	0.000
448	A	751	ASN	0	-0.002	0.002	34.033	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	752	GLU	-1	-0.865	-0.910	30.060	0.069	0.069	0.000	0.000	0.000	0.000
450	A	753	LYS	1	0.850	0.902	31.292	-0.032	-0.032	0.000	0.000	0.000	0.000
451	A	754	CYS	0	-0.032	0.000	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	755	ASN	0	-0.010	-0.020	28.579	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	756	ARG	1	0.848	0.916	27.763	-0.062	-0.062	0.000	0.000	0.000	0.000
454	A	757	TYR	0	0.033	0.037	28.451	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	758	LYS	1	0.978	0.973	29.472	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	759	GLU	-1	-0.937	-0.975	22.386	0.057	0.057	0.000	0.000	0.000	0.000
457	A	760	GLU	-1	-0.965	-0.980	25.674	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	761	MET	0	-0.042	-0.010	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
459	A	762	MET	0	-0.003	0.033	22.118	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	763	ASN	0	0.002	0.006	21.736	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	764	LYS	1	0.889	0.941	23.690	0.034	0.034	0.000	0.000	0.000	0.000
462	A	765	ALA	0	0.000	-0.006	26.377	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	766	VAL	0	-0.010	-0.011	20.137	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	767	GLU	-1	-0.844	-0.905	22.465	-0.068	-0.068	0.000	0.000	0.000	0.000
465	A	768	LYS	1	0.773	0.858	23.679	0.030	0.030	0.000	0.000	0.000	0.000
466	A	769	ILE	0	-0.011	-0.006	24.020	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	770	GLN	0	-0.071	-0.064	17.763	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	771	LYS	1	0.871	0.948	22.644	0.073	0.073	0.000	0.000	0.000	0.000
469	A	772	TRP	0	-0.024	-0.012	25.126	0.005	0.005	0.000	0.000	0.000	0.000
470	A	773	ASP	-1	-0.804	-0.876	25.526	-0.092	-0.092	0.000	0.000	0.000	0.000
471	A	774	GLU	-1	-0.812	-0.914	21.337	-0.153	-0.153	0.000	0.000	0.000	0.000
472	A	775	GLU	-1	-0.859	-0.923	25.664	-0.076	-0.076	0.000	0.000	0.000	0.000
473	A	776	THR	0	-0.073	-0.065	29.079	0.007	0.007	0.000	0.000	0.000	0.000
474	A	777	PHE	0	-0.018	-0.003	23.609	0.007	0.007	0.000	0.000	0.000	0.000
475	A	778	ALA	0	0.030	0.018	27.235	0.006	0.006	0.000	0.000	0.000	0.000
476	A	779	LYS	1	0.870	0.934	28.314	0.074	0.074	0.000	0.000	0.000	0.000
477	A	780	LYS	1	0.837	0.914	30.177	0.043	0.043	0.000	0.000	0.000	0.000
478	A	781	ILE	0	0.022	0.008	26.415	0.006	0.006	0.000	0.000	0.000	0.000
479	A	782	HIS	0	0.024	0.013	29.861	0.005	0.005	0.000	0.000	0.000	0.000
480	A	783	ASN	0	-0.004	-0.014	32.034	0.003	0.003	0.000	0.000	0.000	0.000
481	A	784	LEU	0	-0.043	-0.021	31.200	0.004	0.004	0.000	0.000	0.000	0.000
482	A	785	GLN	0	-0.035	-0.025	28.095	0.002	0.002	0.000	0.000	0.000	0.000
483	A	786	MET	0	0.002	0.003	33.402	0.003	0.003	0.000	0.000	0.000	0.000
484	A	787	LYS	1	0.932	0.964	36.786	0.022	0.022	0.000	0.000	0.000	0.000
485	A	788	GLU	-1	-0.874	-0.921	34.624	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	789	ARG	1	0.887	0.924	36.189	0.022	0.022	0.000	0.000	0.000	0.000
487	A	790	VAL	0	0.004	0.010	38.370	0.001	0.001	0.000	0.000	0.000	0.000
488	A	791	LEU	0	-0.095	-0.034	40.610	0.002	0.002	0.000	0.000	0.000	0.000
489	A	792	ARG	1	0.862	0.918	35.502	0.011	0.011	0.000	0.000	0.000	0.000
490	A	793	ASP	-1	-0.936	-0.942	41.257	-0.018	-0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:246:ALA)