FMO DATABASE

FMODB ID: JQNL9

Calculation Name: 4RO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RO1

Chain ID: A

ChEMBL ID:

UniProt ID: O14040

Base Structure: X-ray

Registration Date: 2023-09-23

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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12183245.195579
FMO2-HF: Nuclear repulsion	11955459.811747
FMO2-HF: Total energy	-227785.383832
FMO2-MP2: Total energy	-228448.164108

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:330:SER)

Summations of interaction energy for fragment #1(A:330:SER)

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.
-3.925	-0.64	0.139	-1.425	-1.999	0.008

Interaction energy analysis for fragmet #1(A:330:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.022

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	332	TYR	0	-0.043	-0.027	2.910	-2.438	0.535	0.140	-1.356	-1.757	0.008
4	A	333	ALA	0	0.012	0.011	4.141	-1.749	-1.574	0.000	-0.045	-0.130	0.000
5	A	334	ILE	0	-0.040	-0.024	6.772	0.418	0.418	0.000	0.000	0.000	0.000
6	A	335	PHE	0	0.030	0.019	8.931	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	336	ILE	0	-0.002	-0.017	12.613	0.068	0.068	0.000	0.000	0.000	0.000
8	A	337	PRO	0	0.001	0.012	15.279	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	338	LYS	1	0.936	0.971	18.677	0.047	0.047	0.000	0.000	0.000	0.000
10	A	339	ASP	-1	-0.873	-0.929	21.721	0.010	0.010	0.000	0.000	0.000	0.000
11	A	340	LYS	1	0.960	0.961	21.527	0.027	0.027	0.000	0.000	0.000	0.000
12	A	341	ARG	1	0.807	0.881	22.419	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	342	LEU	0	-0.011	0.014	19.731	0.016	0.016	0.000	0.000	0.000	0.000
14	A	343	PRO	0	-0.019	-0.011	16.487	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	344	PHE	0	0.006	0.000	12.240	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	345	ILE	0	0.064	0.023	13.052	0.065	0.065	0.000	0.000	0.000	0.000
17	A	346	THR	0	-0.064	-0.035	7.831	0.027	0.027	0.000	0.000	0.000	0.000
18	A	347	ILE	0	0.026	0.030	9.087	0.080	0.080	0.000	0.000	0.000	0.000
19	A	348	HIS	0	0.067	0.029	7.409	-0.184	-0.184	0.000	0.000	0.000	0.000
20	A	349	LYS	1	0.923	0.947	6.842	0.712	0.712	0.000	0.000	0.000	0.000
21	A	350	ASN	0	-0.041	-0.033	8.934	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	351	ASP	-1	-0.908	-0.944	11.598	0.193	0.193	0.000	0.000	0.000	0.000
23	A	352	LEU	0	-0.020	-0.037	9.876	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	353	SER	0	0.020	0.021	13.712	0.009	0.009	0.000	0.000	0.000	0.000
25	A	354	ASP	-1	-0.851	-0.933	17.059	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	355	LEU	0	-0.065	-0.007	16.663	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	356	SER	0	0.011	-0.006	12.288	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	357	GLY	0	-0.044	-0.019	11.590	0.071	0.071	0.000	0.000	0.000	0.000
29	A	358	GLU	-1	-0.901	-0.941	11.897	-0.519	-0.519	0.000	0.000	0.000	0.000
30	A	359	ASN	0	0.027	0.012	10.829	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	360	TRP	0	0.027	0.016	4.564	-0.003	0.134	-0.001	-0.024	-0.112	0.000
32	A	361	ILE	0	-0.005	-0.005	6.166	0.022	0.022	0.000	0.000	0.000	0.000
33	A	362	GLU	-1	-0.809	-0.911	9.438	-0.389	-0.389	0.000	0.000	0.000	0.000
34	A	363	ASN	0	0.016	-0.009	13.079	0.100	0.100	0.000	0.000	0.000	0.000
35	A	364	ILE	0	-0.030	-0.001	9.697	0.077	0.077	0.000	0.000	0.000	0.000
36	A	365	LEU	0	-0.002	0.003	12.806	0.009	0.009	0.000	0.000	0.000	0.000
37	A	366	LYS	1	0.728	0.860	14.648	0.505	0.505	0.000	0.000	0.000	0.000
38	A	367	HIS	0	0.011	-0.006	16.456	0.070	0.070	0.000	0.000	0.000	0.000
39	A	368	HIS	0	-0.056	-0.020	16.100	0.007	0.007	0.000	0.000	0.000	0.000
40	A	369	ASP	-1	-0.828	-0.891	17.017	-0.192	-0.192	0.000	0.000	0.000	0.000
41	A	370	GLN	0	-0.048	-0.035	19.968	0.029	0.029	0.000	0.000	0.000	0.000
42	A	371	LEU	0	-0.015	0.005	19.301	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	372	PHE	0	0.013	-0.004	16.794	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	373	SER	0	-0.014	0.005	19.674	0.023	0.023	0.000	0.000	0.000	0.000
45	A	374	VAL	0	-0.025	-0.015	15.095	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	375	GLU	-1	-0.864	-0.917	18.089	0.065	0.065	0.000	0.000	0.000	0.000
47	A	376	ILE	0	-0.010	-0.015	17.160	0.031	0.031	0.000	0.000	0.000	0.000
48	A	377	THR	0	-0.042	0.001	15.721	0.018	0.018	0.000	0.000	0.000	0.000
49	A	378	ARG	1	0.937	0.942	13.564	-0.399	-0.399	0.000	0.000	0.000	0.000
50	A	379	TRP	0	0.020	0.004	15.676	0.026	0.026	0.000	0.000	0.000	0.000
51	A	380	SER	0	0.021	0.028	14.360	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	381	ILE	0	0.044	0.025	15.817	0.023	0.023	0.000	0.000	0.000	0.000
53	A	382	TYR	0	-0.017	-0.023	14.216	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	383	SER	0	-0.066	-0.030	11.559	0.103	0.103	0.000	0.000	0.000	0.000
55	A	384	ARG	1	0.972	0.987	11.066	-0.264	-0.264	0.000	0.000	0.000	0.000
56	A	385	TRP	0	-0.032	-0.022	7.906	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	386	PRO	0	0.023	0.029	12.110	0.118	0.118	0.000	0.000	0.000	0.000
58	A	387	MET	0	0.014	0.006	10.443	0.122	0.122	0.000	0.000	0.000	0.000
59	A	388	GLY	0	0.009	0.001	12.677	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	389	VAL	0	-0.029	-0.016	13.282	0.039	0.039	0.000	0.000	0.000	0.000
61	A	390	LEU	0	-0.018	0.001	14.060	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	391	GLY	0	0.015	0.014	16.022	0.011	0.011	0.000	0.000	0.000	0.000
63	A	392	GLU	-1	-0.781	-0.867	19.434	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	393	LYS	1	0.777	0.851	20.978	0.159	0.159	0.000	0.000	0.000	0.000
65	A	394	LEU	0	-0.024	-0.022	21.824	0.019	0.019	0.000	0.000	0.000	0.000
66	A	395	GLY	0	0.037	0.034	24.377	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	396	ASN	0	0.074	0.032	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	397	ILE	0	0.018	0.006	25.733	0.002	0.002	0.000	0.000	0.000	0.000
69	A	398	THR	0	-0.034	-0.032	23.744	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	399	ASP	-1	-0.855	-0.930	25.714	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	400	VAL	0	0.016	0.052	29.202	0.003	0.003	0.000	0.000	0.000	0.000
72	A	401	GLU	-1	-0.848	-0.918	25.364	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	402	ALA	0	-0.025	-0.019	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	403	TYR	0	0.001	0.010	28.542	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	404	THR	0	-0.003	0.003	30.766	0.006	0.006	0.000	0.000	0.000	0.000
76	A	405	ASN	0	-0.028	-0.023	25.794	0.010	0.010	0.000	0.000	0.000	0.000
77	A	406	ALA	0	-0.009	0.005	30.155	0.000	0.000	0.000	0.000	0.000	0.000
78	A	407	LEU	0	0.026	0.030	32.566	0.003	0.003	0.000	0.000	0.000	0.000
79	A	408	LEU	0	-0.025	-0.009	31.385	0.005	0.005	0.000	0.000	0.000	0.000
80	A	409	LEU	0	-0.017	-0.008	30.742	0.002	0.002	0.000	0.000	0.000	0.000
81	A	410	GLU	-1	-0.972	-0.977	34.110	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	411	ASN	0	-0.075	-0.053	37.225	0.007	0.007	0.000	0.000	0.000	0.000
83	A	412	GLY	0	-0.023	-0.005	36.972	0.004	0.004	0.000	0.000	0.000	0.000
84	A	413	ILE	0	-0.059	-0.028	34.781	0.004	0.004	0.000	0.000	0.000	0.000
85	A	414	SER	0	-0.016	0.003	32.483	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	415	SER	0	0.041	-0.006	28.850	0.004	0.004	0.000	0.000	0.000	0.000
87	A	416	SER	0	-0.015	0.013	27.122	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	417	PRO	0	-0.014	-0.022	23.687	0.008	0.008	0.000	0.000	0.000	0.000
89	A	418	PHE	0	-0.010	0.000	26.973	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	419	SER	0	0.065	0.028	28.122	0.001	0.001	0.000	0.000	0.000	0.000
91	A	420	ASP	-1	-0.840	-0.936	27.333	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	421	GLU	-1	-0.910	-0.949	29.217	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	422	VAL	0	-0.063	-0.036	32.295	0.003	0.003	0.000	0.000	0.000	0.000
94	A	423	LEU	0	-0.012	-0.025	27.552	0.004	0.004	0.000	0.000	0.000	0.000
95	A	424	ASN	0	0.011	0.008	30.211	0.008	0.008	0.000	0.000	0.000	0.000
96	A	425	CYS	0	-0.103	-0.030	33.557	0.002	0.002	0.000	0.000	0.000	0.000
97	A	426	LEU	0	-0.054	-0.015	32.412	0.000	0.000	0.000	0.000	0.000	0.000
98	A	427	PRO	0	-0.053	-0.017	36.219	0.001	0.001	0.000	0.000	0.000	0.000
99	A	428	PRO	0	0.053	0.023	34.349	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	429	ASP	-1	-0.850	-0.954	29.804	0.020	0.020	0.000	0.000	0.000	0.000
101	A	430	ASP	-1	-1.010	-0.988	33.376	0.028	0.028	0.000	0.000	0.000	0.000
102	A	431	TRP	0	0.001	-0.003	35.586	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	432	ILE	0	-0.023	-0.021	38.812	0.001	0.001	0.000	0.000	0.000	0.000
104	A	433	ILE	0	-0.015	-0.004	41.862	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	434	SER	0	0.040	0.027	45.493	0.001	0.001	0.000	0.000	0.000	0.000
106	A	435	HIS	0	0.100	0.023	47.542	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	436	GLU	-1	-0.836	-0.908	50.792	0.010	0.010	0.000	0.000	0.000	0.000
108	A	437	GLU	-1	-0.880	-0.926	48.344	0.005	0.005	0.000	0.000	0.000	0.000
109	A	438	ILE	0	-0.010	-0.015	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	439	LYS	1	0.813	0.916	52.776	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	440	LYS	1	0.884	0.955	52.001	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	441	ARG	1	0.732	0.851	49.094	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	442	ARG	1	0.899	0.967	55.853	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	443	ASP	-1	-0.823	-0.916	55.182	0.010	0.010	0.000	0.000	0.000	0.000
115	A	444	LEU	0	-0.002	-0.006	54.849	0.000	0.000	0.000	0.000	0.000	0.000
116	A	445	ARG	1	0.820	0.902	50.815	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	446	ASN	0	-0.029	-0.018	53.862	0.001	0.001	0.000	0.000	0.000	0.000
118	A	447	GLU	-1	-0.903	-0.950	56.264	0.005	0.005	0.000	0.000	0.000	0.000
119	A	448	LEU	0	-0.022	0.010	55.715	0.001	0.001	0.000	0.000	0.000	0.000
120	A	449	ILE	0	-0.025	-0.030	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	450	ILE	0	0.008	0.005	51.262	0.001	0.001	0.000	0.000	0.000	0.000
122	A	451	THR	0	0.016	-0.001	46.703	0.000	0.000	0.000	0.000	0.000	0.000
123	A	452	ILE	0	-0.011	0.000	48.966	0.001	0.001	0.000	0.000	0.000	0.000
124	A	453	ASP	-1	-0.818	-0.910	44.836	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	454	PRO	0	0.007	-0.026	43.884	0.001	0.001	0.000	0.000	0.000	0.000
126	A	455	GLU	-1	-0.932	-0.947	42.228	0.003	0.003	0.000	0.000	0.000	0.000
127	A	456	THR	0	0.004	-0.006	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	457	ALA	0	0.008	0.026	38.016	0.001	0.001	0.000	0.000	0.000	0.000
129	A	458	ARG	1	0.830	0.895	32.101	0.010	0.010	0.000	0.000	0.000	0.000
130	A	459	ASP	-1	-0.881	-0.925	37.325	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	460	LEU	0	0.035	0.013	40.412	0.001	0.001	0.000	0.000	0.000	0.000
132	A	461	ASP	-1	-0.804	-0.910	43.041	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	462	ASP	-1	-0.884	-0.941	45.292	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	463	ALA	0	0.031	0.012	48.583	0.001	0.001	0.000	0.000	0.000	0.000
135	A	464	VAL	0	-0.027	-0.012	51.016	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	465	SER	0	0.003	0.009	54.688	0.001	0.001	0.000	0.000	0.000	0.000
137	A	466	CYS	0	0.037	-0.003	57.526	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	467	ARG	1	0.915	1.003	61.199	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	468	ALA	0	0.022	0.000	63.464	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	469	LEU	0	-0.081	-0.059	67.034	0.000	0.000	0.000	0.000	0.000	0.000
141	A	470	ASP	-1	-0.864	-0.913	69.652	0.004	0.004	0.000	0.000	0.000	0.000
142	A	471	ASN	0	-0.039	-0.025	73.067	0.000	0.000	0.000	0.000	0.000	0.000
143	A	472	GLY	0	-0.001	0.009	73.047	0.000	0.000	0.000	0.000	0.000	0.000
144	A	473	THR	0	-0.051	-0.026	69.867	0.000	0.000	0.000	0.000	0.000	0.000
145	A	474	TYR	0	0.035	0.015	65.598	0.000	0.000	0.000	0.000	0.000	0.000
146	A	475	GLU	-1	-0.895	-0.957	63.236	0.003	0.003	0.000	0.000	0.000	0.000
147	A	476	VAL	0	0.010	0.014	60.334	0.000	0.000	0.000	0.000	0.000	0.000
148	A	477	GLY	0	0.024	-0.006	58.617	0.000	0.000	0.000	0.000	0.000	0.000
149	A	478	VAL	0	-0.017	0.013	53.711	0.000	0.000	0.000	0.000	0.000	0.000
150	A	479	HIS	0	-0.058	-0.052	51.907	0.000	0.000	0.000	0.000	0.000	0.000
151	A	480	ILE	0	-0.010	0.014	48.547	0.000	0.000	0.000	0.000	0.000	0.000
152	A	481	ALA	0	0.065	0.043	44.666	0.001	0.001	0.000	0.000	0.000	0.000
153	A	482	ASP	-1	-0.817	-0.895	46.780	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	483	VAL	0	0.084	0.014	42.263	0.001	0.001	0.000	0.000	0.000	0.000
155	A	484	THR	0	-0.073	-0.040	43.814	0.000	0.000	0.000	0.000	0.000	0.000
156	A	485	HIS	0	-0.069	-0.012	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	486	PHE	0	0.012	-0.011	40.539	0.001	0.001	0.000	0.000	0.000	0.000
158	A	487	VAL	0	0.003	0.020	40.469	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	488	LYS	1	0.947	0.967	42.631	0.002	0.002	0.000	0.000	0.000	0.000
160	A	489	PRO	0	-0.041	-0.014	43.909	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	490	ASP	-1	-0.809	-0.899	44.819	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	491	SER	0	0.000	-0.007	40.387	0.000	0.000	0.000	0.000	0.000	0.000
163	A	492	ALA	0	0.076	0.022	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	493	LEU	0	0.012	-0.005	36.118	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	494	ASP	-1	-0.815	-0.894	37.813	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	495	LYS	1	0.813	0.910	39.523	0.018	0.018	0.000	0.000	0.000	0.000
167	A	496	GLU	-1	-0.874	-0.938	34.231	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	497	ALA	0	-0.013	-0.010	37.598	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	498	ALA	0	-0.002	-0.005	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	499	SER	0	-0.039	-0.013	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	500	ARG	1	0.887	0.926	31.071	0.038	0.038	0.000	0.000	0.000	0.000
172	A	501	ALA	0	-0.026	-0.021	39.080	0.000	0.000	0.000	0.000	0.000	0.000
173	A	502	THR	0	-0.007	-0.048	40.786	0.003	0.003	0.000	0.000	0.000	0.000
174	A	503	THR	0	-0.050	-0.005	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	504	VAL	0	-0.004	0.011	36.551	0.001	0.001	0.000	0.000	0.000	0.000
176	A	505	TYR	0	-0.047	-0.064	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	506	LEU	0	0.014	0.012	33.284	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	507	VAL	0	0.023	0.022	36.161	0.003	0.003	0.000	0.000	0.000	0.000
179	A	508	GLN	0	-0.007	-0.017	30.063	0.007	0.007	0.000	0.000	0.000	0.000
180	A	509	LYS	1	0.815	0.904	27.631	0.065	0.065	0.000	0.000	0.000	0.000
181	A	510	ALA	0	0.039	0.021	32.704	0.000	0.000	0.000	0.000	0.000	0.000
182	A	511	ILE	0	-0.036	-0.012	31.506	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	512	PRO	0	-0.049	-0.011	31.991	0.002	0.002	0.000	0.000	0.000	0.000
184	A	513	MET	0	0.024	0.036	34.899	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	514	LEU	0	-0.010	-0.008	36.369	0.000	0.000	0.000	0.000	0.000	0.000
186	A	515	PRO	0	0.070	0.024	31.896	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	516	PRO	0	0.031	-0.003	29.254	0.001	0.001	0.000	0.000	0.000	0.000
188	A	517	LEU	0	0.022	0.037	32.515	0.001	0.001	0.000	0.000	0.000	0.000
189	A	518	LEU	0	0.008	0.000	34.132	0.002	0.002	0.000	0.000	0.000	0.000
190	A	519	CYS	0	-0.052	-0.040	35.491	0.000	0.000	0.000	0.000	0.000	0.000
191	A	520	GLU	-1	-0.788	-0.871	31.599	0.008	0.008	0.000	0.000	0.000	0.000
192	A	521	ARG	1	0.925	0.968	34.621	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	522	LEU	0	-0.006	0.001	37.736	0.000	0.000	0.000	0.000	0.000	0.000
194	A	523	CYS	0	-0.096	-0.038	39.960	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	524	SER	0	0.043	0.041	39.334	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	525	LEU	0	-0.076	-0.040	41.463	0.002	0.002	0.000	0.000	0.000	0.000
197	A	526	ASN	0	-0.017	-0.016	39.679	0.000	0.000	0.000	0.000	0.000	0.000
198	A	527	PRO	0	0.042	0.009	43.094	0.000	0.000	0.000	0.000	0.000	0.000
199	A	528	ASN	0	-0.049	-0.018	44.291	0.001	0.001	0.000	0.000	0.000	0.000
200	A	529	VAL	0	-0.008	-0.002	41.585	0.002	0.002	0.000	0.000	0.000	0.000
201	A	530	GLU	-1	-0.914	-0.957	45.011	0.014	0.014	0.000	0.000	0.000	0.000
202	A	531	ARG	1	0.863	0.942	39.822	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	532	LEU	0	-0.002	0.004	45.761	0.000	0.000	0.000	0.000	0.000	0.000
204	A	533	ALA	0	0.008	-0.005	47.276	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	534	PHE	0	-0.054	-0.038	49.834	0.000	0.000	0.000	0.000	0.000	0.000
206	A	535	SER	0	-0.031	0.023	52.488	0.000	0.000	0.000	0.000	0.000	0.000
207	A	536	VAL	0	0.001	0.005	55.377	0.000	0.000	0.000	0.000	0.000	0.000
208	A	537	PHE	0	0.007	0.003	58.541	0.000	0.000	0.000	0.000	0.000	0.000
209	A	538	TRP	0	-0.030	-0.020	58.536	0.000	0.000	0.000	0.000	0.000	0.000
210	A	539	LYS	1	0.911	0.963	64.537	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	540	LEU	0	0.008	0.023	64.634	0.000	0.000	0.000	0.000	0.000	0.000
212	A	541	ASP	-1	-0.685	-0.852	68.501	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	542	SER	0	0.016	0.005	69.545	0.000	0.000	0.000	0.000	0.000	0.000
214	A	543	ASN	0	-0.058	-0.054	71.033	0.000	0.000	0.000	0.000	0.000	0.000
215	A	544	GLY	0	0.001	-0.004	68.286	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	545	LYS	1	0.825	0.924	68.641	0.003	0.003	0.000	0.000	0.000	0.000
217	A	546	GLU	-1	-0.803	-0.905	66.748	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	547	ILE	0	-0.027	-0.014	70.142	0.000	0.000	0.000	0.000	0.000	0.000
219	A	548	GLY	0	0.000	-0.016	70.780	0.000	0.000	0.000	0.000	0.000	0.000
220	A	549	LYS	1	0.914	0.973	68.249	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	550	ARG	1	0.807	0.876	63.990	0.004	0.004	0.000	0.000	0.000	0.000
222	A	551	TRP	0	-0.040	-0.019	58.015	0.000	0.000	0.000	0.000	0.000	0.000
223	A	552	PHE	0	0.053	0.022	58.620	0.000	0.000	0.000	0.000	0.000	0.000
224	A	553	GLY	0	0.034	0.008	57.516	0.000	0.000	0.000	0.000	0.000	0.000
225	A	554	LYS	1	0.845	0.930	50.182	0.000	0.000	0.000	0.000	0.000	0.000
226	A	555	THR	0	-0.013	-0.040	53.117	0.000	0.000	0.000	0.000	0.000	0.000
227	A	556	VAL	0	0.014	0.006	49.645	0.000	0.000	0.000	0.000	0.000	0.000
228	A	557	ILE	0	0.036	0.020	49.008	0.000	0.000	0.000	0.000	0.000	0.000
229	A	558	LYS	1	0.945	0.961	48.286	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	559	THR	0	0.024	0.039	47.106	0.000	0.000	0.000	0.000	0.000	0.000
231	A	560	CYS	0	-0.044	-0.015	48.884	0.002	0.002	0.000	0.000	0.000	0.000
232	A	561	ALA	0	0.066	0.013	48.993	0.001	0.001	0.000	0.000	0.000	0.000
233	A	562	ARG	1	0.950	0.981	39.425	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	563	LEU	0	-0.017	-0.009	46.851	0.001	0.001	0.000	0.000	0.000	0.000
235	A	564	ALA	0	0.100	0.055	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	565	TYR	0	0.042	0.019	48.044	0.001	0.001	0.000	0.000	0.000	0.000
237	A	566	SER	0	0.058	0.024	48.585	0.000	0.000	0.000	0.000	0.000	0.000
238	A	567	GLU	-1	-0.846	-0.903	47.466	0.006	0.006	0.000	0.000	0.000	0.000
239	A	568	ALA	0	-0.045	-0.042	51.459	0.000	0.000	0.000	0.000	0.000	0.000
240	A	569	GLN	0	0.003	-0.009	53.648	0.000	0.000	0.000	0.000	0.000	0.000
241	A	570	GLY	0	0.017	0.007	54.762	0.000	0.000	0.000	0.000	0.000	0.000
242	A	571	VAL	0	-0.011	-0.008	55.470	0.000	0.000	0.000	0.000	0.000	0.000
243	A	572	ILE	0	-0.047	-0.038	57.986	0.000	0.000	0.000	0.000	0.000	0.000
244	A	573	GLU	-1	-0.927	-0.961	58.583	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	574	GLY	0	-0.039	-0.014	61.221	0.000	0.000	0.000	0.000	0.000	0.000
246	A	575	LYS	1	0.782	0.894	55.211	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	576	SER	0	-0.006	-0.015	58.118	0.000	0.000	0.000	0.000	0.000	0.000
248	A	577	TRP	0	0.010	-0.034	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	578	ASP	-1	-0.983	-0.987	53.865	0.011	0.011	0.000	0.000	0.000	0.000
250	A	579	ASP	-1	-0.774	-0.857	52.923	0.005	0.005	0.000	0.000	0.000	0.000
251	A	580	ALA	0	-0.057	-0.023	52.630	0.000	0.000	0.000	0.000	0.000	0.000
252	A	581	VAL	0	0.016	0.005	49.896	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	582	GLY	0	0.048	0.054	49.390	0.001	0.001	0.000	0.000	0.000	0.000
254	A	583	LYS	1	0.767	0.862	44.761	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	584	PRO	0	-0.011	-0.005	46.936	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	585	ILE	0	0.004	0.006	49.684	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	586	GLY	0	0.001	0.018	50.504	0.001	0.001	0.000	0.000	0.000	0.000
258	A	587	GLY	0	-0.063	-0.049	51.231	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	588	THR	0	-0.002	-0.013	53.893	0.001	0.001	0.000	0.000	0.000	0.000
260	A	589	HIS	0	-0.017	0.007	54.632	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	590	THR	0	0.033	0.017	56.447	0.001	0.001	0.000	0.000	0.000	0.000
262	A	591	PRO	0	0.058	-0.002	55.667	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	592	LYS	1	0.969	1.004	57.613	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	593	ASP	-1	-0.890	-0.962	59.785	0.007	0.007	0.000	0.000	0.000	0.000
265	A	594	VAL	0	-0.023	-0.016	54.797	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	595	GLU	-1	-0.833	-0.922	58.224	0.005	0.005	0.000	0.000	0.000	0.000
267	A	596	THR	0	-0.025	-0.001	59.835	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	597	SER	0	-0.036	0.024	58.732	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	598	ILE	0	0.077	0.040	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	599	LEU	0	-0.016	-0.014	59.294	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	600	THR	0	-0.066	-0.076	62.483	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	601	LEU	0	-0.017	-0.014	57.724	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	602	CYS	0	0.007	0.041	60.824	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	603	GLU	-1	-0.787	-0.874	62.066	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	604	ILE	0	-0.007	-0.020	64.216	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	605	SER	0	-0.062	-0.020	61.211	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	606	ARG	1	1.005	0.982	63.240	0.002	0.002	0.000	0.000	0.000	0.000
278	A	607	LYS	1	0.759	0.890	65.691	0.002	0.002	0.000	0.000	0.000	0.000
279	A	608	LEU	0	0.020	0.000	63.181	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	609	ARG	1	0.992	1.019	60.426	0.007	0.007	0.000	0.000	0.000	0.000
281	A	610	LYS	1	0.886	0.955	65.181	0.004	0.004	0.000	0.000	0.000	0.000
282	A	611	ASP	-1	-0.919	-0.981	68.428	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	612	ARG	1	0.750	0.861	61.033	0.008	0.008	0.000	0.000	0.000	0.000
284	A	613	PHE	0	0.012	0.007	63.126	0.000	0.000	0.000	0.000	0.000	0.000
285	A	614	ALA	0	-0.046	-0.008	68.246	0.000	0.000	0.000	0.000	0.000	0.000
286	A	615	LYS	1	0.821	0.901	68.566	0.006	0.006	0.000	0.000	0.000	0.000
287	A	616	GLY	0	0.002	-0.003	69.520	0.000	0.000	0.000	0.000	0.000	0.000
288	A	617	ALA	0	-0.048	-0.009	64.131	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	618	VAL	0	-0.026	-0.035	63.246	0.000	0.000	0.000	0.000	0.000	0.000
290	A	619	GLU	-1	-0.859	-0.894	58.620	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	620	ILE	0	-0.053	-0.020	58.548	0.000	0.000	0.000	0.000	0.000	0.000
292	A	621	ASN	0	-0.009	-0.019	54.230	0.001	0.001	0.000	0.000	0.000	0.000
293	A	622	SER	0	-0.028	-0.009	51.431	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	623	THR	0	-0.002	-0.004	51.616	0.000	0.000	0.000	0.000	0.000	0.000
295	A	624	GLU	-1	-0.884	-0.945	45.892	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	625	LEU	0	-0.045	-0.018	44.081	0.001	0.001	0.000	0.000	0.000	0.000
297	A	626	LYS	1	0.927	0.975	42.981	0.010	0.010	0.000	0.000	0.000	0.000
298	A	627	PHE	0	0.007	-0.012	39.039	0.000	0.000	0.000	0.000	0.000	0.000
299	A	628	GLN	0	-0.059	-0.029	36.598	0.001	0.001	0.000	0.000	0.000	0.000
300	A	629	LEU	0	-0.006	0.008	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	630	ASP	-1	-0.808	-0.893	31.415	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	631	GLU	-1	-0.915	-0.964	28.056	0.004	0.004	0.000	0.000	0.000	0.000
303	A	632	TYR	0	-0.042	-0.025	25.342	0.000	0.000	0.000	0.000	0.000	0.000
304	A	633	GLY	0	-0.039	-0.017	28.023	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	634	MET	0	-0.035	-0.020	30.587	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	635	PRO	0	-0.022	0.002	33.032	0.005	0.005	0.000	0.000	0.000	0.000
307	A	636	ASN	0	-0.046	-0.034	36.535	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	637	LYS	1	0.928	0.947	38.377	0.014	0.014	0.000	0.000	0.000	0.000
309	A	638	CYS	0	-0.039	-0.006	41.303	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	639	GLU	-1	-0.864	-0.915	43.833	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	640	VAL	0	0.036	0.004	46.693	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	641	TYR	0	-0.080	-0.023	47.220	0.002	0.002	0.000	0.000	0.000	0.000
313	A	642	GLU	-1	-0.854	-0.926	49.242	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	643	GLN	0	-0.098	-0.061	51.548	0.001	0.001	0.000	0.000	0.000	0.000
315	A	644	THR	0	0.014	-0.009	53.641	0.001	0.001	0.000	0.000	0.000	0.000
316	A	645	ASP	-1	-0.935	-0.967	55.937	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	646	ALA	0	-0.001	-0.007	54.088	0.000	0.000	0.000	0.000	0.000	0.000
318	A	647	ASN	0	-0.007	0.003	50.544	0.000	0.000	0.000	0.000	0.000	0.000
319	A	648	HIS	0	0.009	0.001	54.080	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	649	LEU	0	-0.037	-0.008	56.284	0.000	0.000	0.000	0.000	0.000	0.000
321	A	650	ILE	0	0.036	0.019	51.533	0.000	0.000	0.000	0.000	0.000	0.000
322	A	651	GLU	-1	-0.798	-0.896	53.349	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	652	GLU	-1	-0.855	-0.923	55.457	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	653	PHE	0	-0.022	-0.029	57.106	0.000	0.000	0.000	0.000	0.000	0.000
325	A	654	MET	0	0.004	0.009	52.400	0.000	0.000	0.000	0.000	0.000	0.000
326	A	655	LEU	0	-0.021	-0.016	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	656	LEU	0	-0.004	0.013	57.970	0.000	0.000	0.000	0.000	0.000	0.000
328	A	657	ALA	0	0.038	0.013	55.860	0.000	0.000	0.000	0.000	0.000	0.000
329	A	658	ASN	0	0.011	0.002	53.545	0.000	0.000	0.000	0.000	0.000	0.000
330	A	659	ARG	1	0.914	0.966	57.140	0.005	0.005	0.000	0.000	0.000	0.000
331	A	660	SER	0	-0.032	-0.024	60.662	0.000	0.000	0.000	0.000	0.000	0.000
332	A	661	VAL	0	0.027	0.018	55.923	0.000	0.000	0.000	0.000	0.000	0.000
333	A	662	ALA	0	0.001	0.004	59.080	0.000	0.000	0.000	0.000	0.000	0.000
334	A	663	GLU	-1	-0.892	-0.934	60.074	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	664	HIS	0	0.006	0.012	61.320	0.000	0.000	0.000	0.000	0.000	0.000
336	A	665	ILE	0	0.027	0.006	57.186	0.000	0.000	0.000	0.000	0.000	0.000
337	A	666	SER	0	-0.036	-0.011	61.096	0.000	0.000	0.000	0.000	0.000	0.000
338	A	667	LYS	1	0.898	0.937	63.084	0.006	0.006	0.000	0.000	0.000	0.000
339	A	668	ASN	0	-0.056	-0.002	63.269	0.001	0.001	0.000	0.000	0.000	0.000
340	A	669	PHE	0	-0.004	-0.005	59.290	0.000	0.000	0.000	0.000	0.000	0.000
341	A	670	SER	0	0.055	0.068	62.360	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	671	ASN	0	-0.007	-0.007	63.043	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	672	ASN	0	-0.042	-0.041	58.216	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	673	SER	0	0.001	-0.042	57.691	0.000	0.000	0.000	0.000	0.000	0.000
345	A	674	LEU	0	-0.004	0.012	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	675	LEU	0	-0.029	-0.021	55.912	0.001	0.001	0.000	0.000	0.000	0.000
347	A	676	ARG	1	0.906	0.951	51.787	0.016	0.016	0.000	0.000	0.000	0.000
348	A	677	ARG	1	0.913	0.977	57.016	0.016	0.016	0.000	0.000	0.000	0.000
349	A	678	HIS	0	-0.036	-0.029	58.420	0.000	0.000	0.000	0.000	0.000	0.000
350	A	679	ALA	0	0.012	0.013	60.415	0.001	0.001	0.000	0.000	0.000	0.000
351	A	680	SER	0	0.045	0.004	62.812	0.000	0.000	0.000	0.000	0.000	0.000
352	A	681	PRO	0	-0.017	0.010	63.275	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	682	LYS	1	0.952	0.989	58.726	0.021	0.021	0.000	0.000	0.000	0.000
354	A	683	GLU	-1	-0.827	-0.952	64.864	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	684	LYS	1	0.933	0.969	60.727	0.023	0.023	0.000	0.000	0.000	0.000
356	A	685	GLN	0	-0.087	-0.059	57.638	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	686	ILE	0	0.064	0.057	62.765	0.000	0.000	0.000	0.000	0.000	0.000
358	A	687	ASN	0	0.019	0.004	65.860	0.001	0.001	0.000	0.000	0.000	0.000
359	A	688	GLU	-1	-0.877	-0.925	64.444	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	689	PHE	0	-0.029	-0.013	62.392	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	690	CYS	0	-0.022	-0.017	64.994	0.000	0.000	0.000	0.000	0.000	0.000
362	A	691	HIS	0	-0.007	0.001	67.676	0.000	0.000	0.000	0.000	0.000	0.000
363	A	692	PHE	0	0.012	-0.007	62.304	0.000	0.000	0.000	0.000	0.000	0.000
364	A	693	LEU	0	0.011	0.011	65.290	0.000	0.000	0.000	0.000	0.000	0.000
365	A	694	LYS	1	0.863	0.917	67.980	0.013	0.013	0.000	0.000	0.000	0.000
366	A	695	SER	0	-0.106	-0.049	67.241	0.000	0.000	0.000	0.000	0.000	0.000
367	A	696	MET	0	0.002	0.011	64.904	0.000	0.000	0.000	0.000	0.000	0.000
368	A	697	ASN	0	-0.101	-0.057	69.692	0.001	0.001	0.000	0.000	0.000	0.000
369	A	698	PHE	0	0.002	0.013	70.043	0.001	0.001	0.000	0.000	0.000	0.000
370	A	699	ASP	-1	-0.806	-0.875	72.089	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	700	PHE	0	-0.006	-0.022	66.556	0.000	0.000	0.000	0.000	0.000	0.000
372	A	701	ASP	-1	-0.874	-0.944	71.418	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	702	ALA	0	0.042	-0.004	68.714	0.000	0.000	0.000	0.000	0.000	0.000
374	A	703	SER	0	-0.046	-0.011	70.529	0.000	0.000	0.000	0.000	0.000	0.000
375	A	704	SER	0	0.009	-0.005	71.339	0.000	0.000	0.000	0.000	0.000	0.000
376	A	705	SER	0	-0.005	0.010	66.741	0.000	0.000	0.000	0.000	0.000	0.000
377	A	706	ALA	0	0.067	0.019	68.640	0.000	0.000	0.000	0.000	0.000	0.000
378	A	707	ALA	0	-0.007	0.008	71.015	0.000	0.000	0.000	0.000	0.000	0.000
379	A	708	PHE	0	0.056	0.061	63.459	0.000	0.000	0.000	0.000	0.000	0.000
380	A	709	ASN	0	0.047	0.007	65.597	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	710	ALA	0	-0.005	-0.003	67.541	0.000	0.000	0.000	0.000	0.000	0.000
382	A	711	SER	0	-0.071	-0.064	69.116	0.000	0.000	0.000	0.000	0.000	0.000
383	A	712	MET	0	0.031	0.015	62.822	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	713	VAL	0	-0.048	-0.006	66.798	0.000	0.000	0.000	0.000	0.000	0.000
385	A	714	ARG	1	0.918	0.975	68.669	0.011	0.011	0.000	0.000	0.000	0.000
386	A	715	LEU	0	0.010	0.014	65.334	0.000	0.000	0.000	0.000	0.000	0.000
387	A	716	ARG	1	0.867	0.889	62.544	0.011	0.011	0.000	0.000	0.000	0.000
388	A	717	SER	0	-0.044	-0.005	67.018	0.000	0.000	0.000	0.000	0.000	0.000
389	A	718	THR	0	-0.113	-0.054	69.493	0.000	0.000	0.000	0.000	0.000	0.000
390	A	719	PHE	0	-0.021	-0.006	65.952	0.000	0.000	0.000	0.000	0.000	0.000
391	A	720	ASN	0	-0.035	-0.026	63.806	0.000	0.000	0.000	0.000	0.000	0.000
392	A	721	GLU	-1	-0.793	-0.901	60.840	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	722	GLU	-1	-0.822	-0.889	58.081	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	723	LEU	0	-0.031	-0.029	58.749	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	724	VAL	0	0.011	0.005	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	725	GLU	-1	-0.853	-0.916	55.668	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	726	LEU	0	-0.040	-0.010	56.380	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	727	PHE	0	0.024	-0.023	57.587	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	728	GLU	-1	-0.750	-0.845	58.276	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	729	ASN	0	0.043	0.029	52.588	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	730	MET	0	-0.070	-0.036	56.051	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	731	ALA	0	0.044	0.014	58.291	0.000	0.000	0.000	0.000	0.000	0.000
403	A	732	VAL	0	-0.027	-0.017	54.224	0.000	0.000	0.000	0.000	0.000	0.000
404	A	733	ARG	1	0.893	0.956	50.468	0.025	0.025	0.000	0.000	0.000	0.000
405	A	734	SER	0	-0.039	-0.017	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	735	LEU	0	-0.033	-0.002	59.516	0.000	0.000	0.000	0.000	0.000	0.000
407	A	736	ASN	0	0.007	0.006	58.334	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	737	ARG	1	0.854	0.923	50.162	0.025	0.025	0.000	0.000	0.000	0.000
409	A	738	ALA	0	-0.039	-0.030	55.022	0.001	0.001	0.000	0.000	0.000	0.000
410	A	739	GLU	-1	-0.947	-0.968	53.804	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	740	TYR	0	-0.071	-0.057	49.203	0.001	0.001	0.000	0.000	0.000	0.000
412	A	741	PHE	0	0.026	0.013	54.382	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	742	CYS	0	0.003	0.007	56.891	0.001	0.001	0.000	0.000	0.000	0.000
414	A	743	THR	0	0.021	0.006	58.302	0.000	0.000	0.000	0.000	0.000	0.000
415	A	744	GLY	0	0.033	-0.003	60.993	0.000	0.000	0.000	0.000	0.000	0.000
416	A	745	ASP	-1	-0.947	-0.971	59.068	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	746	PHE	0	0.008	0.002	60.512	0.000	0.000	0.000	0.000	0.000	0.000
418	A	747	GLY	0	-0.033	0.020	65.208	0.000	0.000	0.000	0.000	0.000	0.000
419	A	748	GLU	-1	-0.800	-0.873	67.791	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	749	LYS	1	0.963	0.969	67.448	0.007	0.007	0.000	0.000	0.000	0.000
421	A	750	THR	0	-0.086	-0.080	67.498	0.000	0.000	0.000	0.000	0.000	0.000
422	A	751	ASP	-1	-0.892	-0.940	65.401	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	752	TRP	0	-0.127	-0.084	63.215	0.000	0.000	0.000	0.000	0.000	0.000
424	A	753	HIS	0	-0.036	-0.008	62.956	0.000	0.000	0.000	0.000	0.000	0.000
425	A	754	HIS	0	0.019	0.002	57.358	0.000	0.000	0.000	0.000	0.000	0.000
426	A	755	TYR	0	0.032	0.008	62.581	0.000	0.000	0.000	0.000	0.000	0.000
427	A	756	ALA	0	0.066	0.030	60.174	0.001	0.001	0.000	0.000	0.000	0.000
428	A	757	LEU	0	0.017	0.014	57.998	0.001	0.001	0.000	0.000	0.000	0.000
429	A	758	SER	0	-0.032	-0.001	62.243	0.001	0.001	0.000	0.000	0.000	0.000
430	A	759	PHE	0	-0.010	-0.001	60.796	0.001	0.001	0.000	0.000	0.000	0.000
431	A	760	ASN	0	-0.007	-0.019	64.929	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	761	HIS	0	-0.003	-0.009	62.845	0.000	0.000	0.000	0.000	0.000	0.000
433	A	762	TYR	0	0.059	0.011	55.579	0.000	0.000	0.000	0.000	0.000	0.000
434	A	763	THR	0	0.021	0.022	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	764	HIS	0	-0.073	-0.019	50.900	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	765	PHE	0	0.051	0.014	51.946	0.000	0.000	0.000	0.000	0.000	0.000
437	A	766	THR	0	0.040	0.020	50.721	0.000	0.000	0.000	0.000	0.000	0.000
438	A	767	SER	0	0.020	0.027	46.037	0.000	0.000	0.000	0.000	0.000	0.000
439	A	768	PRO	0	-0.013	-0.012	45.622	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	769	ILE	0	0.008	0.004	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	770	ARG	1	0.908	0.957	40.419	0.012	0.012	0.000	0.000	0.000	0.000
442	A	771	ARG	1	0.907	0.975	42.082	0.012	0.012	0.000	0.000	0.000	0.000
443	A	772	TYR	0	0.021	-0.012	43.261	0.001	0.001	0.000	0.000	0.000	0.000
444	A	773	PRO	0	0.037	0.001	45.272	0.001	0.001	0.000	0.000	0.000	0.000
445	A	774	ASP	-1	-0.765	-0.895	47.525	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	775	ILE	0	-0.029	-0.011	43.225	0.002	0.002	0.000	0.000	0.000	0.000
447	A	776	ILE	0	-0.034	-0.011	47.795	0.001	0.001	0.000	0.000	0.000	0.000
448	A	777	VAL	0	0.005	0.001	50.540	0.001	0.001	0.000	0.000	0.000	0.000
449	A	778	HIS	1	0.863	0.920	49.800	0.007	0.007	0.000	0.000	0.000	0.000
450	A	779	ARG	1	0.885	0.952	45.169	0.012	0.012	0.000	0.000	0.000	0.000
451	A	780	LEU	0	-0.037	-0.007	52.290	0.001	0.001	0.000	0.000	0.000	0.000
452	A	781	LEU	0	0.015	0.002	55.291	0.001	0.001	0.000	0.000	0.000	0.000
453	A	782	GLU	-1	-0.923	-0.971	52.513	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	783	ARG	1	0.857	0.935	52.533	0.007	0.007	0.000	0.000	0.000	0.000
455	A	784	SER	0	-0.017	-0.011	57.494	0.000	0.000	0.000	0.000	0.000	0.000
456	A	785	LEU	0	-0.034	-0.005	57.732	0.000	0.000	0.000	0.000	0.000	0.000
457	A	786	LYS	1	0.907	0.966	54.579	0.002	0.002	0.000	0.000	0.000	0.000
458	A	787	ASN	0	-0.029	0.004	60.213	0.000	0.000	0.000	0.000	0.000	0.000
459	A	788	THR	0	-0.008	-0.006	58.397	0.000	0.000	0.000	0.000	0.000	0.000
460	A	789	SER	0	0.024	0.015	59.083	0.000	0.000	0.000	0.000	0.000	0.000
461	A	790	PRO	0	0.056	0.016	58.047	0.000	0.000	0.000	0.000	0.000	0.000
462	A	791	GLY	0	-0.050	-0.027	54.550	0.000	0.000	0.000	0.000	0.000	0.000
463	A	792	ILE	0	0.013	0.031	51.779	0.000	0.000	0.000	0.000	0.000	0.000
464	A	793	ASP	-1	-0.801	-0.906	54.223	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	794	LYS	1	0.948	0.962	55.689	0.013	0.013	0.000	0.000	0.000	0.000
466	A	795	LYS	1	0.983	1.014	53.188	0.020	0.020	0.000	0.000	0.000	0.000
467	A	796	ASN	0	0.042	-0.014	51.241	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	797	CYS	0	-0.013	0.005	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	798	SER	0	-0.009	-0.030	53.119	0.000	0.000	0.000	0.000	0.000	0.000
470	A	799	LEU	0	-0.063	-0.020	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	800	VAL	0	0.026	0.022	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	801	ALA	0	-0.005	-0.008	49.124	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	802	ALA	0	0.000	-0.008	51.220	0.000	0.000	0.000	0.000	0.000	0.000
474	A	803	HIS	0	-0.042	0.005	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	804	CYS	0	-0.014	-0.014	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	805	ASN	0	-0.013	-0.002	47.203	0.001	0.001	0.000	0.000	0.000	0.000
477	A	806	GLU	-1	-0.860	-0.920	45.210	-0.035	-0.035	0.000	0.000	0.000	0.000
478	A	807	LYS	1	0.972	0.981	39.033	0.038	0.038	0.000	0.000	0.000	0.000
479	A	808	LYS	1	0.935	0.973	43.149	0.021	0.021	0.000	0.000	0.000	0.000
480	A	809	GLU	-1	-0.820	-0.878	45.525	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	810	LYS	1	0.930	0.987	41.488	0.039	0.039	0.000	0.000	0.000	0.000
482	A	811	SER	0	-0.015	-0.007	41.005	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	812	THR	0	0.019	0.007	42.072	0.001	0.001	0.000	0.000	0.000	0.000
484	A	813	THR	0	-0.031	-0.024	43.023	0.001	0.001	0.000	0.000	0.000	0.000
485	A	814	VAL	0	0.006	-0.013	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	815	GLN	0	-0.042	-0.007	39.533	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	816	GLU	-1	-0.896	-0.953	41.187	-0.029	-0.029	0.000	0.000	0.000	0.000
488	A	817	ASP	-1	-0.867	-0.942	39.500	-0.050	-0.050	0.000	0.000	0.000	0.000
489	A	818	SER	0	0.010	0.002	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	819	GLN	0	0.038	0.000	38.492	0.000	0.000	0.000	0.000	0.000	0.000
491	A	820	GLN	0	-0.005	-0.009	41.169	0.000	0.000	0.000	0.000	0.000	0.000
492	A	821	LEU	0	-0.014	0.011	34.293	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	822	PHE	0	0.018	-0.015	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	823	LEU	0	0.032	0.035	38.308	0.001	0.001	0.000	0.000	0.000	0.000
495	A	824	SER	0	0.040	0.012	39.359	0.000	0.000	0.000	0.000	0.000	0.000
496	A	825	VAL	0	-0.017	0.019	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	826	TYR	0	-0.010	-0.002	37.682	0.000	0.000	0.000	0.000	0.000	0.000
498	A	827	ILE	0	-0.008	0.003	39.636	0.001	0.001	0.000	0.000	0.000	0.000
499	A	828	ALA	0	0.044	0.029	38.017	0.001	0.001	0.000	0.000	0.000	0.000
500	A	829	GLU	-1	-0.891	-0.942	34.424	-0.056	-0.056	0.000	0.000	0.000	0.000
501	A	830	TYR	0	0.018	-0.004	37.740	0.003	0.003	0.000	0.000	0.000	0.000
502	A	831	CYS	0	-0.099	-0.036	41.116	0.002	0.002	0.000	0.000	0.000	0.000
503	A	832	LYS	1	0.859	0.946	33.787	0.063	0.063	0.000	0.000	0.000	0.000
504	A	833	LYS	1	0.898	0.953	36.121	0.034	0.034	0.000	0.000	0.000	0.000
505	A	834	HIS	1	0.806	0.909	39.454	0.030	0.030	0.000	0.000	0.000	0.000
506	A	835	ASP	-1	-0.715	-0.862	42.963	-0.032	-0.032	0.000	0.000	0.000	0.000
507	A	836	LYS	1	0.758	0.890	44.176	0.032	0.032	0.000	0.000	0.000	0.000
508	A	837	LYS	1	0.942	0.947	44.925	0.033	0.033	0.000	0.000	0.000	0.000
509	A	838	SER	0	0.047	0.021	45.224	0.002	0.002	0.000	0.000	0.000	0.000
510	A	839	MET	0	-0.021	-0.005	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	840	PRO	0	0.033	0.060	50.341	0.001	0.001	0.000	0.000	0.000	0.000
512	A	841	VAL	0	0.030	-0.022	52.540	0.000	0.000	0.000	0.000	0.000	0.000
513	A	842	GLN	0	-0.015	0.000	54.726	0.000	0.000	0.000	0.000	0.000	0.000
514	A	843	ALA	0	-0.004	0.030	56.270	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	844	PHE	0	0.029	0.013	57.616	0.001	0.001	0.000	0.000	0.000	0.000
516	A	845	ALA	0	-0.007	-0.016	59.793	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	846	THR	0	-0.027	0.008	60.956	0.001	0.001	0.000	0.000	0.000	0.000
518	A	847	ARG	1	0.987	0.996	60.728	0.019	0.019	0.000	0.000	0.000	0.000
519	A	848	ILE	0	-0.009	-0.025	63.868	0.000	0.000	0.000	0.000	0.000	0.000
520	A	849	SER	0	-0.021	-0.009	62.360	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	850	GLY	0	-0.039	0.024	62.399	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	851	ASN	0	-0.028	-0.017	60.928	0.001	0.001	0.000	0.000	0.000	0.000
523	A	852	SER	0	0.070	-0.008	58.205	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	853	ILE	0	-0.015	0.027	59.328	0.001	0.001	0.000	0.000	0.000	0.000
525	A	854	ASP	-1	-0.901	-0.937	57.424	-0.028	-0.028	0.000	0.000	0.000	0.000
526	A	855	VAL	0	-0.022	-0.029	54.919	0.001	0.001	0.000	0.000	0.000	0.000
527	A	856	TYR	0	-0.001	-0.021	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	857	ILE	0	0.005	-0.010	51.150	0.001	0.001	0.000	0.000	0.000	0.000
529	A	858	SER	0	0.060	0.033	52.642	0.000	0.000	0.000	0.000	0.000	0.000
530	A	859	GLU	-1	-0.942	-0.964	50.523	-0.020	-0.020	0.000	0.000	0.000	0.000
531	A	860	TYR	0	0.000	-0.020	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	861	GLY	0	0.069	0.035	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	862	ILE	0	-0.022	-0.011	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	863	SER	0	-0.027	-0.017	50.583	0.000	0.000	0.000	0.000	0.000	0.000
535	A	864	ASN	0	-0.009	0.005	49.149	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	865	ARG	1	0.959	0.951	52.786	0.033	0.033	0.000	0.000	0.000	0.000
537	A	866	VAL	0	-0.054	-0.015	53.818	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	867	ASP	-1	-0.917	-0.955	55.938	-0.031	-0.031	0.000	0.000	0.000	0.000
539	A	896	LYS	1	0.955	0.969	66.054	0.016	0.016	0.000	0.000	0.000	0.000
540	A	897	THR	0	-0.030	-0.042	67.109	0.000	0.000	0.000	0.000	0.000	0.000
541	A	898	ILE	0	-0.013	0.017	63.485	0.000	0.000	0.000	0.000	0.000	0.000
542	A	899	ALA	0	-0.002	0.015	66.725	0.000	0.000	0.000	0.000	0.000	0.000
543	A	900	LEU	0	0.017	-0.015	65.595	0.000	0.000	0.000	0.000	0.000	0.000
544	A	901	THR	0	-0.090	-0.064	65.139	0.001	0.001	0.000	0.000	0.000	0.000
545	A	902	ASP	-1	-0.833	-0.885	65.741	-0.016	-0.016	0.000	0.000	0.000	0.000
546	A	903	ARG	1	0.828	0.885	60.534	0.014	0.014	0.000	0.000	0.000	0.000
547	A	904	PHE	0	-0.045	-0.024	59.176	0.000	0.000	0.000	0.000	0.000	0.000
548	A	905	GLN	0	0.008	0.013	56.542	0.001	0.001	0.000	0.000	0.000	0.000
549	A	906	VAL	0	-0.029	-0.015	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	907	TYR	0	-0.071	-0.087	51.028	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	908	LEU	0	0.016	0.014	46.994	0.000	0.000	0.000	0.000	0.000	0.000
552	A	909	TYR	0	0.002	0.002	41.475	0.001	0.001	0.000	0.000	0.000	0.000
553	A	910	SER	0	-0.046	-0.050	40.883	0.001	0.001	0.000	0.000	0.000	0.000
554	A	911	ASP	-1	-0.877	-0.928	37.789	-0.067	-0.067	0.000	0.000	0.000	0.000
555	A	912	TYR	0	-0.072	-0.063	32.852	0.002	0.002	0.000	0.000	0.000	0.000
556	A	913	SER	0	-0.058	-0.040	31.568	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	914	ARG	1	0.928	0.947	25.040	0.143	0.143	0.000	0.000	0.000	0.000
558	A	915	THR	0	-0.059	-0.048	32.137	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	916	PHE	0	-0.019	0.005	34.750	0.005	0.005	0.000	0.000	0.000	0.000
560	A	917	PHE	0	0.057	0.028	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	918	SER	0	-0.063	-0.010	39.239	0.003	0.003	0.000	0.000	0.000	0.000
562	A	919	ILE	0	0.092	0.041	42.713	0.000	0.000	0.000	0.000	0.000	0.000
563	A	920	ARG	1	0.873	0.940	45.186	0.037	0.037	0.000	0.000	0.000	0.000
564	A	921	CYS	0	-0.003	0.021	48.158	0.001	0.001	0.000	0.000	0.000	0.000
565	A	922	SER	0	-0.006	-0.006	51.096	0.000	0.000	0.000	0.000	0.000	0.000
566	A	923	LEU	0	0.059	0.021	53.809	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:330:SER)