FMO DATABASE

FMODB ID: 1NN4Z

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	OptH
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	-9013020.499905
FMO2-HF: Nuclear repulsion	8813679.333551
FMO2-HF: Total energy	-199341.166354
FMO2-MP2: Total energy	-199916.372665

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.
-4.758	-0.914	4.115	-3.222	-4.737	-0.011

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 : -0.004 / q_NPA : -0.013

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	0.074	0.037	3.808	-2.059	-0.702	-0.015	-0.693	-0.649	0.004
4	A	249	TYR	0	-0.011	-0.041	6.571	0.199	0.199	0.000	0.000	0.000	0.000
5	A	250	GLN	0	-0.065	-0.023	2.811	-0.519	0.722	0.453	-0.618	-1.076	-0.006
6	A	251	ILE	0	0.066	0.029	2.934	-0.243	0.339	0.164	-0.148	-0.597	-0.001
7	A	252	GLU	-1	-0.786	-0.886	5.212	-0.174	-0.140	-0.001	-0.001	-0.032	0.000
8	A	253	LEU	0	-0.034	-0.029	8.096	0.144	0.144	0.000	0.000	0.000	0.000
9	A	254	ALA	0	0.052	0.020	6.821	0.109	0.109	0.000	0.000	0.000	0.000
10	A	255	GLN	0	-0.006	0.021	8.414	0.112	0.112	0.000	0.000	0.000	0.000
11	A	256	PRO	0	0.010	0.012	10.951	0.042	0.042	0.000	0.000	0.000	0.000
12	A	257	ALA	0	0.024	0.006	12.215	0.024	0.024	0.000	0.000	0.000	0.000
13	A	258	ILE	0	0.003	0.008	7.720	0.024	0.024	0.000	0.000	0.000	0.000
14	A	259	ASN	0	-0.083	-0.039	12.291	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	260	GLY	0	0.007	0.002	15.480	0.028	0.028	0.000	0.000	0.000	0.000
16	A	261	LYS	1	0.861	0.938	17.120	0.208	0.208	0.000	0.000	0.000	0.000
17	A	262	ASN	0	0.069	0.042	17.146	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	263	ALA	0	-0.013	0.003	15.049	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	264	LEU	0	0.004	0.003	17.042	0.020	0.020	0.000	0.000	0.000	0.000
20	A	265	ILE	0	-0.011	-0.004	10.594	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	266	CYS	0	-0.023	-0.010	14.507	0.045	0.045	0.000	0.000	0.000	0.000
22	A	267	ALA	0	0.038	0.002	12.564	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	268	PRO	0	0.022	0.015	13.719	0.027	0.027	0.000	0.000	0.000	0.000
24	A	269	THR	0	0.040	-0.008	13.918	0.027	0.027	0.000	0.000	0.000	0.000
25	A	270	GLY	0	0.019	0.008	12.915	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	271	SER	0	0.007	0.027	10.190	0.078	0.078	0.000	0.000	0.000	0.000
27	A	272	GLY	0	0.014	0.019	7.666	0.052	0.052	0.000	0.000	0.000	0.000
28	A	273	LYS	1	0.944	0.976	7.844	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	274	THR	0	0.070	0.042	10.156	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.009	0.032	2.036	-0.636	-0.461	3.060	-1.526	-1.709	-0.006
31	A	276	VAL	0	0.037	0.009	6.054	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	277	SER	0	-0.029	-0.023	7.050	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	278	ILE	0	0.019	0.007	6.302	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	279	LEU	0	0.035	0.005	2.712	-0.617	-0.162	0.454	-0.236	-0.674	-0.002
35	A	280	ILE	0	-0.026	0.004	6.681	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	281	CYS	0	-0.042	-0.001	9.852	0.008	0.008	0.000	0.000	0.000	0.000
37	A	282	GLU	-1	-0.912	-0.948	6.522	-0.570	-0.570	0.000	0.000	0.000	0.000
38	A	283	HIS	0	-0.007	-0.020	7.352	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	284	HIS	0	-0.011	0.031	11.410	0.041	0.041	0.000	0.000	0.000	0.000
40	A	285	PHE	0	-0.016	-0.028	13.649	0.013	0.013	0.000	0.000	0.000	0.000
41	A	286	GLN	0	-0.035	-0.010	12.967	0.038	0.038	0.000	0.000	0.000	0.000
42	A	287	ASN	0	-0.046	-0.009	13.491	0.012	0.012	0.000	0.000	0.000	0.000
43	A	288	MET	0	0.004	0.005	17.152	0.016	0.016	0.000	0.000	0.000	0.000
44	A	289	PRO	0	-0.028	0.004	19.895	0.009	0.009	0.000	0.000	0.000	0.000
45	A	290	ALA	0	-0.043	-0.035	23.399	0.010	0.010	0.000	0.000	0.000	0.000
46	A	291	GLY	0	0.036	0.019	25.981	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	292	ARG	1	0.879	0.932	24.483	0.108	0.108	0.000	0.000	0.000	0.000
48	A	293	LYS	1	1.012	1.007	23.624	0.045	0.045	0.000	0.000	0.000	0.000
49	A	294	ALA	0	0.007	-0.008	19.324	0.004	0.004	0.000	0.000	0.000	0.000
50	A	295	LYS	1	0.840	0.935	21.108	0.031	0.031	0.000	0.000	0.000	0.000
51	A	296	VAL	0	0.007	0.012	15.958	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	297	VAL	0	0.008	0.016	19.292	0.015	0.015	0.000	0.000	0.000	0.000
53	A	298	PHE	0	-0.019	-0.010	14.411	0.000	0.000	0.000	0.000	0.000	0.000
54	A	299	LEU	0	0.008	0.001	18.944	0.012	0.012	0.000	0.000	0.000	0.000
55	A	300	ALA	0	0.031	0.004	20.335	0.010	0.010	0.000	0.000	0.000	0.000
56	A	301	THR	0	-0.047	-0.021	22.090	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	302	LYS	1	0.959	0.975	23.396	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	303	VAL	0	0.114	0.038	24.030	0.010	0.010	0.000	0.000	0.000	0.000
59	A	304	PRO	0	0.035	0.022	24.255	0.006	0.006	0.000	0.000	0.000	0.000
60	A	305	VAL	0	-0.008	-0.005	18.885	0.014	0.014	0.000	0.000	0.000	0.000
61	A	306	TYR	0	0.000	-0.013	20.150	0.022	0.022	0.000	0.000	0.000	0.000
62	A	307	GLU	-1	-0.894	-0.946	21.264	0.127	0.127	0.000	0.000	0.000	0.000
63	A	308	GLN	0	-0.059	-0.033	17.589	0.011	0.011	0.000	0.000	0.000	0.000
64	A	309	GLN	0	0.008	0.004	15.002	0.072	0.072	0.000	0.000	0.000	0.000
65	A	310	LYS	1	0.973	1.002	16.805	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	311	ASN	0	-0.024	-0.012	18.200	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.013	0.000	12.189	0.010	0.010	0.000	0.000	0.000	0.000
68	A	313	PHE	0	0.017	-0.006	12.992	0.019	0.019	0.000	0.000	0.000	0.000
69	A	314	LYS	1	0.948	0.980	14.847	-0.122	-0.122	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.055	-0.035	13.162	0.016	0.016	0.000	0.000	0.000	0.000
71	A	316	HIS	0	-0.037	-0.015	6.986	0.166	0.166	0.000	0.000	0.000	0.000
72	A	317	PHE	0	0.033	0.004	10.770	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	318	GLU	-1	-0.886	-0.937	14.411	0.065	0.065	0.000	0.000	0.000	0.000
74	A	319	ARG	1	0.850	0.933	12.849	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	320	GLN	0	-0.084	-0.046	11.055	0.015	0.015	0.000	0.000	0.000	0.000
76	A	321	GLY	0	-0.004	0.008	15.956	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	322	TYR	0	-0.042	-0.001	14.666	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	323	SER	0	0.011	0.010	19.137	0.023	0.023	0.000	0.000	0.000	0.000
79	A	324	VAL	0	0.025	0.006	17.217	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	325	GLN	0	0.003	0.013	20.592	0.022	0.022	0.000	0.000	0.000	0.000
81	A	326	GLY	0	0.009	-0.015	22.537	0.002	0.002	0.000	0.000	0.000	0.000
82	A	327	ILE	0	-0.034	0.010	23.883	0.003	0.003	0.000	0.000	0.000	0.000
83	A	328	SER	0	0.012	-0.024	26.497	0.003	0.003	0.000	0.000	0.000	0.000
84	A	329	GLY	0	0.014	0.005	28.785	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	330	GLU	-1	-0.925	-0.949	31.564	0.077	0.077	0.000	0.000	0.000	0.000
86	A	331	ASN	0	-0.102	-0.077	29.533	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	332	PHE	0	0.100	0.048	31.655	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	333	SER	0	-0.052	-0.021	33.550	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	334	ASN	0	-0.006	-0.010	34.304	0.000	0.000	0.000	0.000	0.000	0.000
90	A	335	VAL	0	-0.009	0.018	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	336	SER	0	0.034	0.001	33.614	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	337	VAL	0	0.027	-0.001	29.680	0.001	0.001	0.000	0.000	0.000	0.000
93	A	338	GLU	-1	-0.915	-0.958	30.757	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	339	LYS	1	0.970	1.000	31.661	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	340	VAL	0	0.023	0.020	26.792	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	341	ILE	0	0.006	-0.009	26.507	0.000	0.000	0.000	0.000	0.000	0.000
97	A	342	GLU	-1	-1.007	-1.002	26.602	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	343	ASP	-1	-0.907	-0.966	27.779	0.002	0.002	0.000	0.000	0.000	0.000
99	A	344	SER	0	-0.107	-0.052	22.902	0.000	0.000	0.000	0.000	0.000	0.000
100	A	345	ASP	-1	-0.782	-0.897	19.517	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	346	ILE	0	-0.066	-0.041	15.220	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	347	ILE	0	0.004	0.009	19.500	0.013	0.013	0.000	0.000	0.000	0.000
103	A	348	VAL	0	-0.028	0.005	18.437	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	349	VAL	0	0.002	0.000	21.080	0.000	0.000	0.000	0.000	0.000	0.000
105	A	350	THR	0	0.002	0.004	23.592	0.008	0.008	0.000	0.000	0.000	0.000
106	A	351	PRO	0	0.013	0.004	25.386	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	352	GLN	0	0.049	0.008	27.525	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	353	ILE	0	0.034	0.039	29.107	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	354	LEU	0	0.038	0.014	25.662	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	355	VAL	0	-0.016	-0.012	29.946	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	356	ASN	0	0.026	0.003	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	357	SER	0	-0.012	-0.001	32.370	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	358	PHE	0	-0.042	-0.029	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	359	GLU	-1	-1.025	-1.009	35.177	0.007	0.007	0.000	0.000	0.000	0.000
115	A	360	ASP	-1	-0.981	-0.988	37.632	0.013	0.013	0.000	0.000	0.000	0.000
116	A	361	GLY	0	-0.015	0.000	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	362	THR	0	-0.068	-0.030	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	363	LEU	0	0.061	0.042	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	364	THR	0	-0.006	-0.020	34.680	0.001	0.001	0.000	0.000	0.000	0.000
120	A	365	SER	0	-0.043	-0.038	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	366	LEU	0	0.003	0.007	27.251	0.002	0.002	0.000	0.000	0.000	0.000
122	A	367	SER	0	0.007	-0.011	27.107	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	368	ILE	0	0.002	0.020	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	369	PHE	0	-0.023	-0.005	22.882	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	370	THR	0	0.021	-0.010	19.638	0.002	0.002	0.000	0.000	0.000	0.000
126	A	371	LEU	0	-0.019	0.005	14.746	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	372	MET	0	-0.024	0.000	19.398	0.015	0.015	0.000	0.000	0.000	0.000
128	A	373	ILE	0	0.003	-0.007	13.977	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	374	PHE	0	0.009	-0.009	17.784	0.019	0.019	0.000	0.000	0.000	0.000
130	A	375	ASP	-1	-0.821	-0.919	17.695	0.149	0.149	0.000	0.000	0.000	0.000
131	A	376	GLU	-1	-0.963	-0.970	18.752	0.109	0.109	0.000	0.000	0.000	0.000
132	A	377	CYS	0	0.038	0.025	20.051	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	378	HIS	0	0.037	0.054	21.809	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	379	ASN	0	-0.055	-0.018	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	380	THR	0	-0.051	-0.050	24.626	0.000	0.000	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.030	-0.003	27.302	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	382	GLY	0	-0.021	0.005	30.834	0.005	0.005	0.000	0.000	0.000	0.000
138	A	383	ASN	0	0.007	-0.004	34.031	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	384	HIS	0	0.026	0.024	26.467	0.003	0.003	0.000	0.000	0.000	0.000
140	A	385	PRO	0	0.043	0.002	29.398	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.066	-0.060	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	387	ASN	0	0.059	0.026	27.570	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	388	VAL	0	0.030	0.044	30.108	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	389	LEU	0	-0.008	-0.006	26.767	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	390	MET	0	0.016	0.005	24.121	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	391	THR	0	-0.055	-0.009	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.966	0.982	31.697	0.006	0.006	0.000	0.000	0.000	0.000
148	A	393	TYR	0	-0.062	-0.072	25.425	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	394	LEU	0	-0.024	-0.033	29.291	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	395	GLU	-1	-0.983	-0.990	31.731	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	396	GLN	0	-0.055	-0.040	31.829	0.002	0.002	0.000	0.000	0.000	0.000
152	A	397	LYS	1	0.876	0.962	28.779	0.057	0.057	0.000	0.000	0.000	0.000
153	A	398	PHE	0	-0.046	-0.027	32.167	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	399	ASN	0	0.012	0.015	35.459	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	400	SER	0	-0.032	0.020	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	401	ALA	0	0.056	0.005	33.439	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	402	SER	0	-0.042	-0.022	30.864	0.001	0.001	0.000	0.000	0.000	0.000
158	A	403	GLN	0	-0.040	-0.037	25.579	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	404	LEU	0	-0.002	0.013	26.338	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	405	PRO	0	-0.050	-0.005	22.366	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	406	GLN	0	-0.001	-0.011	15.827	0.005	0.005	0.000	0.000	0.000	0.000
162	A	407	ILE	0	-0.030	-0.032	19.977	0.013	0.013	0.000	0.000	0.000	0.000
163	A	408	LEU	0	0.020	0.003	12.523	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	409	GLY	0	0.017	0.018	16.999	0.023	0.023	0.000	0.000	0.000	0.000
165	A	410	LEU	0	-0.038	-0.023	12.912	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	411	THR	0	0.039	0.000	16.172	0.019	0.019	0.000	0.000	0.000	0.000
167	A	412	ALA	0	-0.006	-0.012	17.058	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	413	SER	0	-0.042	-0.031	18.165	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	414	VAL	0	0.066	0.031	21.034	0.002	0.002	0.000	0.000	0.000	0.000
170	A	415	GLY	0	-0.002	-0.014	23.109	0.001	0.001	0.000	0.000	0.000	0.000
171	A	416	VAL	0	0.005	-0.018	26.295	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	417	GLY	0	0.015	0.017	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	418	ASN	0	-0.060	-0.038	32.088	0.006	0.006	0.000	0.000	0.000	0.000
174	A	419	ALA	0	-0.002	0.016	32.909	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	420	LYS	1	0.946	0.979	34.868	0.008	0.008	0.000	0.000	0.000	0.000
176	A	421	ASN	0	0.038	-0.028	35.317	0.001	0.001	0.000	0.000	0.000	0.000
177	A	422	ILE	0	0.063	0.018	30.088	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	423	GLU	-1	-0.862	-0.929	31.711	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	424	GLU	-1	-0.819	-0.896	33.867	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	425	THR	0	-0.051	-0.034	28.436	0.003	0.003	0.000	0.000	0.000	0.000
181	A	426	ILE	0	-0.013	-0.015	28.747	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	427	GLU	-1	-0.871	-0.938	29.459	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	428	HIS	0	-0.006	0.016	28.141	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	429	ILE	0	0.009	0.004	24.192	0.000	0.000	0.000	0.000	0.000	0.000
185	A	430	CYS	0	0.001	-0.007	26.213	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	431	SER	0	0.047	0.046	28.119	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	432	LEU	0	0.008	0.047	23.562	0.000	0.000	0.000	0.000	0.000	0.000
188	A	433	CYS	0	-0.079	-0.048	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	434	SER	0	-0.087	-0.086	25.275	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	435	TYR	0	0.027	0.017	27.632	0.000	0.000	0.000	0.000	0.000	0.000
191	A	436	LEU	0	-0.028	-0.020	21.768	0.003	0.003	0.000	0.000	0.000	0.000
192	A	437	ASP	-1	-0.789	-0.861	23.660	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	438	ILE	0	-0.027	-0.012	20.112	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	439	GLN	0	0.016	0.011	21.042	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	440	ALA	0	-0.012	-0.010	17.751	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	441	ILE	0	0.046	0.023	18.482	0.010	0.010	0.000	0.000	0.000	0.000
197	A	442	SER	0	-0.070	-0.035	12.097	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	443	THR	0	0.029	0.010	14.351	0.025	0.025	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.035	-0.016	10.887	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	445	ARG	1	0.877	0.932	13.361	0.243	0.243	0.000	0.000	0.000	0.000
201	A	446	GLU	-1	-0.909	-0.950	13.184	-0.281	-0.281	0.000	0.000	0.000	0.000
202	A	447	ASN	0	-0.021	-0.025	10.390	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	448	ILE	0	0.005	0.001	12.612	0.053	0.053	0.000	0.000	0.000	0.000
204	A	449	GLN	0	0.048	0.009	15.087	0.034	0.034	0.000	0.000	0.000	0.000
205	A	450	GLU	-1	-0.830	-0.917	7.541	-0.522	-0.522	0.000	0.000	0.000	0.000
206	A	451	LEU	0	0.021	0.005	10.915	0.130	0.130	0.000	0.000	0.000	0.000
207	A	452	GLN	0	-0.003	-0.011	11.873	0.063	0.063	0.000	0.000	0.000	0.000
208	A	453	ARG	1	0.925	0.973	12.303	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	454	PHE	0	-0.041	-0.028	7.448	0.121	0.121	0.000	0.000	0.000	0.000
210	A	455	MET	0	-0.065	-0.013	11.923	0.083	0.083	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.039	0.024	14.666	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	457	LYS	1	0.953	0.967	17.549	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	458	PRO	0	-0.007	0.008	20.101	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.844	-0.906	23.456	0.079	0.079	0.000	0.000	0.000	0.000
215	A	460	ILE	0	0.003	-0.007	25.887	0.004	0.004	0.000	0.000	0.000	0.000
216	A	461	ASP	-1	-0.851	-0.915	28.860	0.062	0.062	0.000	0.000	0.000	0.000
217	A	462	VAL	0	-0.023	-0.009	32.458	0.003	0.003	0.000	0.000	0.000	0.000
218	A	463	ARG	1	0.927	0.972	34.956	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	464	LEU	0	-0.030	-0.004	38.354	0.002	0.002	0.000	0.000	0.000	0.000
220	A	465	VAL	0	-0.011	-0.001	41.247	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	466	LYS	1	0.959	0.973	43.991	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.987	0.996	46.404	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	468	ARG	1	0.907	0.954	49.045	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	469	ILE	0	-0.004	0.003	52.725	0.000	0.000	0.000	0.000	0.000	0.000
225	A	470	HIS	0	0.033	0.019	55.492	0.000	0.000	0.000	0.000	0.000	0.000
226	A	471	ASN	0	0.041	0.018	52.861	0.000	0.000	0.000	0.000	0.000	0.000
227	A	472	PRO	0	0.065	0.017	56.672	0.000	0.000	0.000	0.000	0.000	0.000
228	A	473	PHE	0	0.040	0.031	54.464	0.000	0.000	0.000	0.000	0.000	0.000
229	A	474	ALA	0	0.070	0.027	54.817	0.000	0.000	0.000	0.000	0.000	0.000
230	A	475	ALA	0	0.015	0.020	56.262	0.000	0.000	0.000	0.000	0.000	0.000
231	A	476	ILE	0	0.024	0.007	59.499	0.000	0.000	0.000	0.000	0.000	0.000
232	A	477	ILE	0	0.028	0.015	55.763	0.000	0.000	0.000	0.000	0.000	0.000
233	A	478	SER	0	-0.006	-0.026	56.254	0.000	0.000	0.000	0.000	0.000	0.000
234	A	479	ASN	0	-0.024	-0.008	57.928	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	480	LEU	0	0.022	0.019	60.535	0.000	0.000	0.000	0.000	0.000	0.000
236	A	481	MET	0	-0.055	-0.001	53.334	0.000	0.000	0.000	0.000	0.000	0.000
237	A	482	SER	0	-0.002	0.000	59.003	0.000	0.000	0.000	0.000	0.000	0.000
238	A	483	GLU	-1	-0.950	-0.975	61.021	0.024	0.024	0.000	0.000	0.000	0.000
239	A	484	THR	0	-0.012	-0.016	60.068	0.000	0.000	0.000	0.000	0.000	0.000
240	A	485	GLU	-1	-0.814	-0.926	56.770	0.031	0.031	0.000	0.000	0.000	0.000
241	A	486	ALA	0	-0.060	-0.024	60.708	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	487	LEU	0	-0.013	-0.005	64.298	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	488	MET	0	-0.002	-0.019	56.617	0.000	0.000	0.000	0.000	0.000	0.000
244	A	489	ARG	1	0.866	0.920	58.657	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	490	THR	0	-0.055	-0.008	63.644	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	491	ILE	0	-0.048	-0.014	64.514	0.000	0.000	0.000	0.000	0.000	0.000
247	A	492	TYR	0	-0.037	-0.012	59.053	0.000	0.000	0.000	0.000	0.000	0.000
248	A	493	SER	0	0.006	0.008	62.184	0.000	0.000	0.000	0.000	0.000	0.000
249	A	503	LYS	1	0.931	0.942	53.829	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	504	ASP	-1	-0.872	-0.920	50.537	0.031	0.031	0.000	0.000	0.000	0.000
251	A	505	PHE	0	-0.051	-0.021	50.610	0.002	0.002	0.000	0.000	0.000	0.000
252	A	506	GLY	0	0.064	0.039	49.503	0.000	0.000	0.000	0.000	0.000	0.000
253	A	507	THR	0	-0.063	-0.035	44.865	0.001	0.001	0.000	0.000	0.000	0.000
254	A	508	GLN	0	-0.005	-0.021	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	509	ASN	0	0.029	0.004	43.777	0.002	0.002	0.000	0.000	0.000	0.000
256	A	510	TYR	0	0.017	0.006	45.560	0.000	0.000	0.000	0.000	0.000	0.000
257	A	511	GLU	-1	-0.779	-0.885	44.448	0.053	0.053	0.000	0.000	0.000	0.000
258	A	512	HIS	0	-0.023	-0.006	42.085	0.002	0.002	0.000	0.000	0.000	0.000
259	A	513	TRP	0	-0.028	-0.004	45.538	0.000	0.000	0.000	0.000	0.000	0.000
260	A	514	ILE	0	0.041	0.040	49.062	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	515	VAL	0	-0.013	0.006	44.749	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	516	VAL	0	-0.037	-0.031	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	517	THR	0	-0.020	-0.019	48.736	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	518	GLN	0	0.065	0.029	50.606	0.001	0.001	0.000	0.000	0.000	0.000
265	A	519	ARG	1	0.858	0.930	43.278	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	520	LYS	1	0.957	0.972	51.082	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	521	CYS	0	-0.008	0.003	53.950	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	522	ARG	1	0.934	0.970	47.902	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	523	LEU	0	-0.034	-0.011	54.071	0.000	0.000	0.000	0.000	0.000	0.000
270	A	524	LEU	0	-0.004	0.000	55.891	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	525	GLN	0	-0.090	-0.040	58.885	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	526	LEU	0	-0.038	-0.015	60.779	0.000	0.000	0.000	0.000	0.000	0.000
273	A	527	GLU	-1	-0.897	-0.940	63.924	0.021	0.021	0.000	0.000	0.000	0.000
274	A	528	ASP	-1	-0.831	-0.935	67.310	0.023	0.023	0.000	0.000	0.000	0.000
275	A	529	LYS	1	0.935	0.963	63.649	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	530	GLU	-1	-0.978	-0.986	66.275	0.024	0.024	0.000	0.000	0.000	0.000
277	A	531	GLU	-1	-0.936	-0.957	68.286	0.023	0.023	0.000	0.000	0.000	0.000
278	A	532	GLU	-1	-0.859	-0.942	61.286	0.030	0.030	0.000	0.000	0.000	0.000
279	A	533	SER	0	-0.020	-0.014	63.057	0.001	0.001	0.000	0.000	0.000	0.000
280	A	534	ARG	1	0.960	0.974	63.329	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	535	ILE	0	0.052	0.026	62.573	0.001	0.001	0.000	0.000	0.000	0.000
282	A	536	CYS	0	-0.018	0.006	59.174	0.001	0.001	0.000	0.000	0.000	0.000
283	A	537	ARG	1	0.918	0.960	59.975	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	538	ALA	0	0.005	0.016	60.743	0.001	0.001	0.000	0.000	0.000	0.000
285	A	539	LEU	0	0.050	0.012	58.650	0.001	0.001	0.000	0.000	0.000	0.000
286	A	540	PHE	0	-0.051	-0.021	53.185	0.001	0.001	0.000	0.000	0.000	0.000
287	A	541	ILE	0	0.017	0.002	56.682	0.001	0.001	0.000	0.000	0.000	0.000
288	A	542	CYS	0	-0.007	0.003	58.691	0.000	0.000	0.000	0.000	0.000	0.000
289	A	543	THR	0	-0.042	-0.038	53.728	0.001	0.001	0.000	0.000	0.000	0.000
290	A	544	GLU	-1	-0.894	-0.949	52.169	0.048	0.048	0.000	0.000	0.000	0.000
291	A	545	HIS	0	-0.017	-0.018	54.315	0.001	0.001	0.000	0.000	0.000	0.000
292	A	546	LEU	0	-0.007	0.005	54.795	0.000	0.000	0.000	0.000	0.000	0.000
293	A	547	ARG	1	0.818	0.898	47.700	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	548	LYS	1	0.925	0.977	51.033	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	549	TYR	0	0.047	0.019	53.002	0.000	0.000	0.000	0.000	0.000	0.000
296	A	550	ASN	0	0.018	0.001	47.741	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	551	ASP	-1	-0.853	-0.931	47.667	0.053	0.053	0.000	0.000	0.000	0.000
298	A	552	ALA	0	0.026	0.012	49.158	0.001	0.001	0.000	0.000	0.000	0.000
299	A	553	LEU	0	0.015	0.017	51.298	0.000	0.000	0.000	0.000	0.000	0.000
300	A	554	ILE	0	0.007	0.018	44.745	0.001	0.001	0.000	0.000	0.000	0.000
301	A	555	ILE	0	-0.058	-0.037	47.232	0.001	0.001	0.000	0.000	0.000	0.000
302	A	556	SER	0	-0.058	-0.033	48.505	0.000	0.000	0.000	0.000	0.000	0.000
303	A	557	GLU	-1	-0.904	-0.964	47.176	0.039	0.039	0.000	0.000	0.000	0.000
304	A	558	ASP	-1	-0.898	-0.919	43.664	0.054	0.054	0.000	0.000	0.000	0.000
305	A	559	ALA	0	0.019	0.035	45.787	0.003	0.003	0.000	0.000	0.000	0.000
306	A	560	ARG	1	0.955	0.978	48.214	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	561	ILE	0	0.035	-0.001	51.770	0.001	0.001	0.000	0.000	0.000	0.000
308	A	562	ILE	0	0.024	0.022	54.581	0.000	0.000	0.000	0.000	0.000	0.000
309	A	563	ASP	-1	-0.837	-0.929	50.201	0.050	0.050	0.000	0.000	0.000	0.000
310	A	564	ALA	0	-0.019	-0.009	52.373	0.001	0.001	0.000	0.000	0.000	0.000
311	A	565	LEU	0	0.063	0.036	53.284	0.000	0.000	0.000	0.000	0.000	0.000
312	A	566	SER	0	-0.020	0.024	54.239	0.000	0.000	0.000	0.000	0.000	0.000
313	A	567	TYR	0	-0.082	-0.054	49.169	0.001	0.001	0.000	0.000	0.000	0.000
314	A	568	LEU	0	-0.017	-0.015	53.684	0.000	0.000	0.000	0.000	0.000	0.000
315	A	569	THR	0	0.007	-0.021	56.583	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	570	GLU	-1	-0.881	-0.947	53.533	0.047	0.047	0.000	0.000	0.000	0.000
317	A	571	PHE	0	-0.051	-0.022	55.352	0.000	0.000	0.000	0.000	0.000	0.000
318	A	572	PHE	0	0.074	0.016	56.949	0.000	0.000	0.000	0.000	0.000	0.000
319	A	573	THR	0	-0.055	-0.012	60.024	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	574	ASN	0	0.004	-0.004	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	575	VAL	0	-0.045	-0.013	59.250	0.000	0.000	0.000	0.000	0.000	0.000
322	A	576	LYS	1	0.870	0.935	61.468	-0.033	-0.033	0.000	0.000	0.000	0.000
323	A	577	ASN	0	-0.092	-0.047	62.148	0.000	0.000	0.000	0.000	0.000	0.000
324	A	578	GLY	0	0.024	0.031	62.128	0.000	0.000	0.000	0.000	0.000	0.000
325	A	579	PRO	0	-0.054	-0.048	61.968	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	580	TYR	0	0.027	0.042	64.303	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	581	THR	0	0.013	-0.001	64.664	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	582	GLU	-1	-0.880	-0.927	67.125	0.024	0.024	0.000	0.000	0.000	0.000
329	A	583	LEU	0	-0.015	-0.010	63.482	0.000	0.000	0.000	0.000	0.000	0.000
330	A	584	GLU	-1	-0.819	-0.934	61.323	0.035	0.035	0.000	0.000	0.000	0.000
331	A	585	GLN	0	-0.019	0.003	64.925	0.000	0.000	0.000	0.000	0.000	0.000
332	A	586	HIS	0	0.017	0.016	66.618	0.000	0.000	0.000	0.000	0.000	0.000
333	A	587	LEU	0	-0.003	-0.002	61.757	0.000	0.000	0.000	0.000	0.000	0.000
334	A	588	THR	0	-0.002	-0.010	64.134	0.001	0.001	0.000	0.000	0.000	0.000
335	A	589	ALA	0	-0.046	-0.026	65.085	0.000	0.000	0.000	0.000	0.000	0.000
336	A	590	LYS	1	0.912	0.951	65.872	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	591	PHE	0	0.003	0.012	60.345	0.000	0.000	0.000	0.000	0.000	0.000
338	A	592	GLN	0	0.020	-0.013	64.470	0.001	0.001	0.000	0.000	0.000	0.000
339	A	593	GLU	-1	-0.968	-0.974	66.882	0.023	0.023	0.000	0.000	0.000	0.000
340	A	594	LYS	1	0.947	0.964	64.316	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	595	GLU	-1	-0.912	-0.942	63.315	0.032	0.032	0.000	0.000	0.000	0.000
342	A	596	PRO	0	0.016	0.005	64.770	0.001	0.001	0.000	0.000	0.000	0.000
343	A	597	GLU	-1	-0.887	-0.952	65.554	0.025	0.025	0.000	0.000	0.000	0.000
344	A	598	LEU	0	-0.024	-0.017	59.983	0.001	0.001	0.000	0.000	0.000	0.000
345	A	599	ILE	0	-0.009	-0.027	61.710	0.001	0.001	0.000	0.000	0.000	0.000
346	A	600	ALA	0	-0.085	-0.025	63.404	0.000	0.000	0.000	0.000	0.000	0.000
347	A	601	LEU	0	-0.009	-0.006	60.195	0.000	0.000	0.000	0.000	0.000	0.000
348	A	602	SER	0	-0.077	-0.052	58.679	0.001	0.001	0.000	0.000	0.000	0.000
349	A	603	LYS	1	0.925	0.951	59.081	-0.028	-0.028	0.000	0.000	0.000	0.000
350	A	604	ASP	-1	-0.912	-0.944	60.243	0.029	0.029	0.000	0.000	0.000	0.000
351	A	605	GLU	-1	-0.931	-0.938	58.452	0.031	0.031	0.000	0.000	0.000	0.000
352	A	606	THR	0	-0.039	-0.019	58.061	0.000	0.000	0.000	0.000	0.000	0.000
353	A	607	ASN	0	-0.048	-0.031	56.905	0.001	0.001	0.000	0.000	0.000	0.000
354	A	608	GLU	-1	-0.900	-0.946	53.281	0.039	0.039	0.000	0.000	0.000	0.000
355	A	609	ASN	0	-0.108	-0.083	48.635	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	610	PRO	0	0.043	0.021	49.380	0.002	0.002	0.000	0.000	0.000	0.000
357	A	611	LYS	1	0.778	0.868	43.330	-0.047	-0.047	0.000	0.000	0.000	0.000
358	A	612	LEU	0	0.004	-0.004	44.485	0.003	0.003	0.000	0.000	0.000	0.000
359	A	613	GLU	-1	-0.882	-0.929	45.407	0.041	0.041	0.000	0.000	0.000	0.000
360	A	614	GLU	-1	-0.868	-0.960	42.638	0.050	0.050	0.000	0.000	0.000	0.000
361	A	615	LEU	0	-0.046	0.002	39.346	0.003	0.003	0.000	0.000	0.000	0.000
362	A	616	VAL	0	0.006	-0.017	41.263	0.004	0.004	0.000	0.000	0.000	0.000
363	A	617	CYS	0	-0.038	-0.005	43.257	0.001	0.001	0.000	0.000	0.000	0.000
364	A	618	ILE	0	-0.020	-0.016	37.357	0.002	0.002	0.000	0.000	0.000	0.000
365	A	619	LEU	0	-0.063	-0.048	38.056	0.004	0.004	0.000	0.000	0.000	0.000
366	A	620	ASP	-1	-0.914	-0.956	39.995	0.057	0.057	0.000	0.000	0.000	0.000
367	A	621	ASP	-1	-0.895	-0.955	40.143	0.053	0.053	0.000	0.000	0.000	0.000
368	A	622	ALA	0	-0.085	-0.043	35.763	0.002	0.002	0.000	0.000	0.000	0.000
369	A	623	TYR	0	-0.099	-0.045	36.487	0.006	0.006	0.000	0.000	0.000	0.000
370	A	624	ARG	1	0.970	0.988	38.768	-0.050	-0.050	0.000	0.000	0.000	0.000
371	A	625	TYR	0	-0.011	-0.005	35.815	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	626	ASN	0	0.003	-0.007	31.784	0.005	0.005	0.000	0.000	0.000	0.000
373	A	627	PRO	0	0.056	0.062	35.518	0.005	0.005	0.000	0.000	0.000	0.000
374	A	628	GLN	0	-0.102	-0.039	32.383	0.006	0.006	0.000	0.000	0.000	0.000
375	A	629	THR	0	0.040	0.002	32.190	0.011	0.011	0.000	0.000	0.000	0.000
376	A	630	ARG	1	0.890	0.936	30.164	-0.149	-0.149	0.000	0.000	0.000	0.000
377	A	631	THR	0	0.030	0.010	31.281	0.010	0.010	0.000	0.000	0.000	0.000
378	A	632	LEU	0	0.001	-0.001	29.109	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	633	LEU	0	0.019	0.010	32.627	0.000	0.000	0.000	0.000	0.000	0.000
380	A	634	PHE	0	0.002	-0.015	29.741	0.002	0.002	0.000	0.000	0.000	0.000
381	A	635	ALA	0	0.009	0.006	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	636	LYS	1	0.993	0.994	37.559	-0.054	-0.054	0.000	0.000	0.000	0.000
383	A	637	THR	0	0.033	0.007	39.649	0.000	0.000	0.000	0.000	0.000	0.000
384	A	638	ARG	1	1.003	0.981	39.460	-0.078	-0.078	0.000	0.000	0.000	0.000
385	A	639	ALA	0	0.030	0.021	42.284	0.001	0.001	0.000	0.000	0.000	0.000
386	A	640	LEU	0	0.047	0.026	42.604	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	641	VAL	0	-0.012	0.011	39.399	0.000	0.000	0.000	0.000	0.000	0.000
388	A	642	SER	0	-0.004	-0.014	42.430	0.001	0.001	0.000	0.000	0.000	0.000
389	A	643	ALA	0	0.025	0.029	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	644	LEU	0	0.031	0.004	41.547	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	645	LYS	1	0.845	0.923	43.638	-0.068	-0.068	0.000	0.000	0.000	0.000
392	A	646	LYS	1	0.931	0.972	44.851	-0.050	-0.050	0.000	0.000	0.000	0.000
393	A	647	CYS	0	-0.033	-0.007	46.633	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	648	MET	0	-0.064	-0.033	41.547	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	649	GLU	-1	-0.935	-0.966	46.033	0.063	0.063	0.000	0.000	0.000	0.000
396	A	650	GLU	-1	-0.915	-0.952	48.634	0.045	0.045	0.000	0.000	0.000	0.000
397	A	651	ASN	0	-0.006	-0.005	46.938	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	652	PRO	0	0.013	0.001	49.937	0.001	0.001	0.000	0.000	0.000	0.000
399	A	653	ILE	0	0.009	0.020	45.832	0.000	0.000	0.000	0.000	0.000	0.000
400	A	654	LEU	0	-0.055	-0.036	42.223	0.003	0.003	0.000	0.000	0.000	0.000
401	A	655	ASN	0	0.058	0.043	46.088	0.001	0.001	0.000	0.000	0.000	0.000
402	A	656	TYR	0	-0.048	-0.023	39.862	0.001	0.001	0.000	0.000	0.000	0.000
403	A	657	ILE	0	-0.049	-0.029	40.243	0.003	0.003	0.000	0.000	0.000	0.000
404	A	658	LYS	1	0.982	0.997	42.751	-0.066	-0.066	0.000	0.000	0.000	0.000
405	A	659	PRO	0	0.019	-0.003	40.310	0.005	0.005	0.000	0.000	0.000	0.000
406	A	660	GLY	0	-0.004	0.011	39.106	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	661	VAL	0	-0.013	0.001	36.444	0.002	0.002	0.000	0.000	0.000	0.000
408	A	692	ASN	0	-0.006	-0.012	38.124	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	693	ARG	1	0.896	0.961	36.097	-0.076	-0.076	0.000	0.000	0.000	0.000
410	A	694	LEU	0	0.041	0.033	35.941	0.003	0.003	0.000	0.000	0.000	0.000
411	A	695	LEU	0	-0.054	-0.029	32.438	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	696	ILE	0	0.024	0.031	35.503	0.002	0.002	0.000	0.000	0.000	0.000
413	A	697	ALA	0	0.012	0.004	34.004	0.000	0.000	0.000	0.000	0.000	0.000
414	A	698	THR	0	0.005	-0.006	35.729	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	699	SER	0	-0.024	0.001	33.245	0.008	0.008	0.000	0.000	0.000	0.000
416	A	711	ASN	0	-0.066	-0.034	27.050	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	712	LEU	0	0.043	0.020	27.844	0.000	0.000	0.000	0.000	0.000	0.000
418	A	713	VAL	0	0.005	0.018	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	714	VAL	0	0.020	0.012	30.268	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	715	LEU	0	-0.008	-0.013	29.936	0.001	0.001	0.000	0.000	0.000	0.000
421	A	716	TYR	0	-0.026	-0.046	34.105	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	717	GLU	-1	-0.768	-0.879	37.916	0.051	0.051	0.000	0.000	0.000	0.000
423	A	718	TYR	0	-0.031	-0.008	31.195	0.002	0.002	0.000	0.000	0.000	0.000
424	A	719	SER	0	-0.015	-0.015	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	720	GLY	0	0.015	-0.004	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	721	ASN	0	-0.023	-0.018	28.268	0.004	0.004	0.000	0.000	0.000	0.000
427	A	722	VAL	0	0.117	0.057	28.088	0.009	0.009	0.000	0.000	0.000	0.000
428	A	723	THR	0	0.005	-0.015	22.426	0.007	0.007	0.000	0.000	0.000	0.000
429	A	724	LYS	1	0.929	0.968	23.629	-0.094	-0.094	0.000	0.000	0.000	0.000
430	A	725	MET	0	0.009	0.017	24.713	0.016	0.016	0.000	0.000	0.000	0.000
431	A	726	ILE	0	-0.012	0.000	22.543	0.006	0.006	0.000	0.000	0.000	0.000
432	A	727	GLN	0	-0.052	-0.015	18.677	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	728	VAL	0	-0.038	-0.004	22.198	0.019	0.019	0.000	0.000	0.000	0.000
434	A	737	SER	0	-0.016	-0.013	21.579	0.005	0.005	0.000	0.000	0.000	0.000
435	A	738	LYS	1	0.881	0.926	23.676	-0.105	-0.105	0.000	0.000	0.000	0.000
436	A	739	CYS	0	-0.002	0.006	27.255	0.002	0.002	0.000	0.000	0.000	0.000
437	A	740	ILE	0	0.028	0.024	28.991	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	741	LEU	0	-0.012	-0.006	32.488	0.004	0.004	0.000	0.000	0.000	0.000
439	A	742	VAL	0	-0.002	0.007	34.138	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	743	THR	0	-0.042	-0.006	37.717	0.002	0.002	0.000	0.000	0.000	0.000
441	A	744	SER	0	0.011	-0.012	40.078	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	745	LYS	1	0.919	0.949	41.334	-0.053	-0.053	0.000	0.000	0.000	0.000
443	A	746	THR	0	0.084	0.024	41.040	0.001	0.001	0.000	0.000	0.000	0.000
444	A	747	GLU	-1	-0.949	-0.976	40.545	0.037	0.037	0.000	0.000	0.000	0.000
445	A	748	VAL	0	-0.006	-0.002	35.908	0.000	0.000	0.000	0.000	0.000	0.000
446	A	749	VAL	0	0.022	0.008	35.954	0.002	0.002	0.000	0.000	0.000	0.000
447	A	750	GLU	-1	-0.907	-0.966	36.085	0.028	0.028	0.000	0.000	0.000	0.000
448	A	751	ASN	0	-0.002	0.005	33.983	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	752	GLU	-1	-0.931	-0.955	30.411	0.071	0.071	0.000	0.000	0.000	0.000
450	A	753	LYS	1	0.953	0.969	31.274	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	754	CYS	0	0.000	0.012	33.039	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	755	ASN	0	-0.006	-0.017	28.530	-0.009	-0.009	0.000	0.000	0.000	0.000
453	A	756	ARG	1	0.911	0.945	27.743	-0.061	-0.061	0.000	0.000	0.000	0.000
454	A	757	TYR	0	0.032	0.039	28.431	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	758	LYS	1	0.967	0.969	29.396	-0.031	-0.031	0.000	0.000	0.000	0.000
456	A	759	GLU	-1	-1.000	-1.001	22.797	0.054	0.054	0.000	0.000	0.000	0.000
457	A	760	GLU	-1	-0.957	-0.976	25.651	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	761	MET	0	-0.037	0.002	27.230	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	762	MET	0	-0.023	0.034	22.624	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	763	ASN	0	0.023	0.015	22.169	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	764	LYS	1	1.012	1.013	23.603	0.039	0.039	0.000	0.000	0.000	0.000
462	A	765	ALA	0	-0.013	-0.012	26.291	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	766	VAL	0	-0.018	-0.012	20.086	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	767	GLU	-1	-0.948	-0.970	22.252	-0.079	-0.079	0.000	0.000	0.000	0.000
465	A	768	LYS	1	0.813	0.889	23.601	0.037	0.037	0.000	0.000	0.000	0.000
466	A	769	ILE	0	-0.015	-0.007	24.023	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	770	GLN	0	-0.065	-0.061	17.686	0.000	0.000	0.000	0.000	0.000	0.000
468	A	771	LYS	1	0.863	0.945	22.579	0.087	0.087	0.000	0.000	0.000	0.000
469	A	772	TRP	0	-0.029	-0.017	25.063	0.006	0.006	0.000	0.000	0.000	0.000
470	A	773	ASP	-1	-0.829	-0.913	25.476	-0.106	-0.106	0.000	0.000	0.000	0.000
471	A	774	GLU	-1	-0.863	-0.954	21.364	-0.174	-0.174	0.000	0.000	0.000	0.000
472	A	775	GLU	-1	-0.932	-0.966	25.628	-0.090	-0.090	0.000	0.000	0.000	0.000
473	A	776	THR	0	-0.053	-0.026	29.046	0.008	0.008	0.000	0.000	0.000	0.000
474	A	777	PHE	0	-0.019	-0.001	23.649	0.007	0.007	0.000	0.000	0.000	0.000
475	A	778	ALA	0	0.037	0.021	27.319	0.007	0.007	0.000	0.000	0.000	0.000
476	A	779	LYS	1	0.952	0.981	28.279	0.077	0.077	0.000	0.000	0.000	0.000
477	A	780	LYS	1	0.914	0.973	30.085	0.050	0.050	0.000	0.000	0.000	0.000
478	A	781	ILE	0	0.034	0.018	26.388	0.007	0.007	0.000	0.000	0.000	0.000
479	A	782	HIS	0	0.002	0.005	29.818	0.007	0.007	0.000	0.000	0.000	0.000
480	A	783	ASN	0	0.005	-0.014	32.001	0.004	0.004	0.000	0.000	0.000	0.000
481	A	784	LEU	0	-0.027	-0.015	31.370	0.004	0.004	0.000	0.000	0.000	0.000
482	A	785	GLN	0	-0.053	-0.038	28.191	0.001	0.001	0.000	0.000	0.000	0.000
483	A	786	MET	0	-0.010	-0.002	33.366	0.004	0.004	0.000	0.000	0.000	0.000
484	A	787	LYS	1	0.942	0.972	36.754	0.024	0.024	0.000	0.000	0.000	0.000
485	A	788	GLU	-1	-0.917	-0.961	34.797	-0.011	-0.011	0.000	0.000	0.000	0.000
486	A	789	ARG	1	0.922	0.947	35.972	0.024	0.024	0.000	0.000	0.000	0.000
487	A	790	VAL	0	0.026	0.027	38.340	0.001	0.001	0.000	0.000	0.000	0.000
488	A	791	LEU	0	-0.097	-0.037	40.698	0.002	0.002	0.000	0.000	0.000	0.000
489	A	792	ARG	1	0.882	0.936	35.908	0.010	0.010	0.000	0.000	0.000	0.000
490	A	793	ASP	-1	-0.960	-0.956	41.225	-0.018	-0.018	0.000	0.000	0.000	0.000

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