FMO DATABASE

FMODB ID: Z667N

Calculation Name: 4N9N-A-Xray372

Preferred Name: Lysozyme

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4N9N

Chain ID: A

ChEMBL ID: CHEMBL5206

UniProt ID: P00720

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7555927.162688
FMO2-HF: Nuclear repulsion	7387691.918582
FMO2-HF: Total energy	-168235.244105
FMO2-MP2: Total energy	-168729.120752

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:604:ASN)

Summations of interaction energy for fragment #1(A:604:ASN)

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.
-0.713	0.901	-0.022	-0.751	-0.841	0.001

Interaction energy analysis for fragmet #1(A:604:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.029

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	606	ASN	0	0.045	0.033	3.849	1.485	3.099	-0.022	-0.751	-0.841	0.001
4	A	607	LEU	0	0.021	-0.007	6.145	-0.427	-0.427	0.000	0.000	0.000	0.000
5	A	608	ILE	0	-0.007	0.013	8.356	-0.302	-0.302	0.000	0.000	0.000	0.000
6	A	609	ASP	-1	-0.744	-0.883	10.371	0.436	0.436	0.000	0.000	0.000	0.000
7	A	610	MET	0	0.000	-0.002	8.165	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	611	LYS	1	0.809	0.893	12.369	-0.893	-0.893	0.000	0.000	0.000	0.000
9	A	612	LEU	0	-0.007	0.007	14.394	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	613	PHE	0	0.078	0.052	15.452	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	614	HIS	0	0.024	0.016	16.490	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	615	HIS	0	-0.024	-0.028	18.257	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	616	TYR	0	0.024	-0.030	19.944	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	617	CYS	0	-0.010	-0.013	20.262	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	618	THR	0	-0.088	-0.039	21.692	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	619	LYS	1	0.893	0.944	22.228	-0.383	-0.383	0.000	0.000	0.000	0.000
17	A	620	VAL	0	0.021	0.033	23.513	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	621	TRP	0	0.051	0.044	25.414	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	622	PRO	0	0.008	0.000	27.708	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	623	THR	0	-0.046	-0.031	29.230	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	624	ILE	0	0.045	0.026	28.184	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	625	THR	0	-0.051	-0.025	32.107	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	626	ALA	0	-0.017	-0.011	34.366	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	627	ALA	0	-0.040	-0.018	34.991	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	628	LYS	1	0.923	0.958	36.809	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	629	VAL	0	0.042	0.039	34.489	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	630	SER	0	0.062	0.037	34.698	0.000	0.000	0.000	0.000	0.000	0.000
28	A	631	GLY	0	0.019	0.005	35.745	0.005	0.005	0.000	0.000	0.000	0.000
29	A	632	PRO	0	0.002	-0.011	32.486	0.001	0.001	0.000	0.000	0.000	0.000
30	A	633	GLU	-1	-0.822	-0.900	31.597	0.036	0.036	0.000	0.000	0.000	0.000
31	A	634	ILE	0	-0.049	-0.010	30.959	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	635	TRP	0	0.026	-0.008	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	636	ARG	1	0.796	0.888	27.204	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	637	ASP	-1	-0.826	-0.896	26.431	0.026	0.026	0.000	0.000	0.000	0.000
35	A	638	TYR	0	-0.069	-0.078	26.162	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	639	ILE	0	0.016	0.011	24.885	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	640	PRO	0	-0.023	-0.020	22.036	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	641	GLU	-1	-0.908	-0.950	21.749	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	642	LEU	0	-0.016	-0.012	22.959	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	643	ALA	0	-0.014	-0.012	20.173	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	644	PHE	0	-0.067	-0.032	16.789	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	645	ASP	-1	-0.836	-0.895	19.326	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	646	TYR	0	-0.090	-0.054	21.991	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	647	PRO	0	0.042	0.007	17.481	0.041	0.041	0.000	0.000	0.000	0.000
45	A	648	PHE	0	0.032	0.012	19.380	0.044	0.044	0.000	0.000	0.000	0.000
46	A	649	LEU	0	0.007	0.013	22.085	0.038	0.038	0.000	0.000	0.000	0.000
47	A	650	MET	0	-0.018	0.005	16.262	0.063	0.063	0.000	0.000	0.000	0.000
48	A	651	HIS	0	-0.058	-0.034	15.329	0.002	0.002	0.000	0.000	0.000	0.000
49	A	652	ALA	0	0.018	0.004	19.093	0.047	0.047	0.000	0.000	0.000	0.000
50	A	653	LEU	0	-0.026	-0.004	19.179	0.031	0.031	0.000	0.000	0.000	0.000
51	A	654	LEU	0	-0.018	-0.010	14.621	0.042	0.042	0.000	0.000	0.000	0.000
52	A	655	ALA	0	0.000	0.009	18.468	0.058	0.058	0.000	0.000	0.000	0.000
53	A	656	PHE	0	0.031	0.013	20.556	0.024	0.024	0.000	0.000	0.000	0.000
54	A	657	SER	0	-0.067	-0.054	19.431	0.012	0.012	0.000	0.000	0.000	0.000
55	A	658	ALA	0	-0.004	-0.008	18.122	0.025	0.025	0.000	0.000	0.000	0.000
56	A	659	THR	0	0.005	-0.021	19.970	0.024	0.024	0.000	0.000	0.000	0.000
57	A	660	HIS	0	-0.040	-0.003	23.671	0.011	0.011	0.000	0.000	0.000	0.000
58	A	661	LEU	0	-0.027	-0.008	18.264	0.000	0.000	0.000	0.000	0.000	0.000
59	A	662	SER	0	-0.020	-0.014	21.647	0.009	0.009	0.000	0.000	0.000	0.000
60	A	663	ARG	1	0.751	0.850	22.713	-0.268	-0.268	0.000	0.000	0.000	0.000
61	A	664	THR	0	-0.099	-0.059	23.723	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	665	GLU	-1	-0.815	-0.880	18.287	0.724	0.724	0.000	0.000	0.000	0.000
63	A	666	THR	0	0.011	0.001	21.504	0.006	0.006	0.000	0.000	0.000	0.000
64	A	667	GLY	0	-0.005	-0.002	18.278	0.058	0.058	0.000	0.000	0.000	0.000
65	A	668	LEU	0	0.001	-0.016	16.144	0.030	0.030	0.000	0.000	0.000	0.000
66	A	669	GLU	-1	-0.810	-0.904	18.192	0.541	0.541	0.000	0.000	0.000	0.000
67	A	670	GLN	0	0.012	0.022	16.844	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	671	TYR	0	-0.009	0.003	10.826	0.024	0.024	0.000	0.000	0.000	0.000
69	A	672	VAL	0	0.006	0.013	16.893	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	673	SER	0	-0.040	-0.021	20.356	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	674	SER	0	-0.007	-0.031	16.338	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	675	HIS	0	0.000	0.002	13.703	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	676	ARG	1	0.873	0.918	18.504	-0.262	-0.262	0.000	0.000	0.000	0.000
74	A	677	LEU	0	-0.028	-0.023	21.189	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	678	ASP	-1	-0.805	-0.901	16.781	0.152	0.152	0.000	0.000	0.000	0.000
76	A	679	ALA	0	-0.022	-0.010	20.162	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	680	LEU	0	-0.006	-0.006	22.369	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	681	ARG	1	0.807	0.923	17.084	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	682	LEU	0	0.036	0.010	19.260	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	683	LEU	0	-0.003	-0.007	23.376	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	684	ARG	1	0.825	0.904	26.518	-0.100	-0.100	0.000	0.000	0.000	0.000
82	A	685	GLU	-1	-0.902	-0.955	23.298	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	686	ALA	0	-0.027	-0.011	26.463	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	687	VAL	0	-0.003	-0.019	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	688	LEU	0	-0.082	-0.025	30.352	0.002	0.002	0.000	0.000	0.000	0.000
86	A	689	GLU	-1	-0.897	-0.943	32.568	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	690	ILE	0	-0.057	-0.021	33.120	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	691	SER	0	-0.050	-0.057	34.361	0.001	0.001	0.000	0.000	0.000	0.000
89	A	692	GLU	-1	-0.904	-0.909	33.636	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	693	ASN	0	-0.030	-0.008	28.208	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	694	ASN	0	0.007	0.004	28.332	0.020	0.020	0.000	0.000	0.000	0.000
92	A	695	THR	0	0.104	0.025	30.138	0.012	0.012	0.000	0.000	0.000	0.000
93	A	696	ASP	-1	-0.757	-0.830	31.311	0.000	0.000	0.000	0.000	0.000	0.000
94	A	697	ALA	0	0.015	0.008	26.359	0.015	0.015	0.000	0.000	0.000	0.000
95	A	698	LEU	0	0.004	0.018	27.992	0.019	0.019	0.000	0.000	0.000	0.000
96	A	699	VAL	0	0.026	0.014	29.943	0.016	0.016	0.000	0.000	0.000	0.000
97	A	700	ALA	0	0.000	-0.001	27.979	0.014	0.014	0.000	0.000	0.000	0.000
98	A	701	SER	0	-0.008	-0.031	26.174	0.019	0.019	0.000	0.000	0.000	0.000
99	A	702	ALA	0	0.008	0.011	27.307	0.021	0.021	0.000	0.000	0.000	0.000
100	A	703	LEU	0	0.008	-0.005	30.435	0.015	0.015	0.000	0.000	0.000	0.000
101	A	704	ILE	0	-0.013	-0.003	24.641	0.014	0.014	0.000	0.000	0.000	0.000
102	A	705	LEU	0	0.008	-0.001	24.851	0.022	0.022	0.000	0.000	0.000	0.000
103	A	706	ILE	0	-0.039	0.002	28.163	0.012	0.012	0.000	0.000	0.000	0.000
104	A	707	MET	0	-0.006	0.009	29.537	0.010	0.010	0.000	0.000	0.000	0.000
105	A	708	ASP	-1	-0.770	-0.866	25.152	0.284	0.284	0.000	0.000	0.000	0.000
106	A	709	SER	0	0.005	-0.004	28.057	0.011	0.011	0.000	0.000	0.000	0.000
107	A	710	LEU	0	-0.050	-0.020	30.750	0.001	0.001	0.000	0.000	0.000	0.000
108	A	711	ALA	0	-0.018	-0.009	28.825	0.003	0.003	0.000	0.000	0.000	0.000
109	A	712	ASN	0	-0.036	-0.026	25.816	0.023	0.023	0.000	0.000	0.000	0.000
110	A	713	ALA	0	-0.006	0.010	29.974	0.001	0.001	0.000	0.000	0.000	0.000
111	A	714	SER	0	-0.080	-0.058	33.703	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	715	VAL	0	-0.035	-0.004	28.130	0.004	0.004	0.000	0.000	0.000	0.000
113	A	716	ASP	-1	-0.803	-0.901	29.609	0.285	0.285	0.000	0.000	0.000	0.000
114	A	1002	ASN	0	-0.014	-0.024	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1003	ILE	0	0.055	0.018	33.400	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	1004	PHE	0	0.027	0.009	34.382	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	1005	GLU	-1	-0.801	-0.902	36.367	0.156	0.156	0.000	0.000	0.000	0.000
118	A	1006	MET	0	-0.030	0.015	38.986	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	1007	LEU	0	0.026	0.007	38.949	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	1008	ARG	1	0.790	0.889	40.001	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	1009	ILE	0	-0.054	-0.026	41.936	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	1010	ASP	-1	-0.771	-0.845	44.242	0.136	0.136	0.000	0.000	0.000	0.000
123	A	1011	GLU	-1	-0.882	-0.910	41.997	0.172	0.172	0.000	0.000	0.000	0.000
124	A	1012	GLY	0	-0.023	0.014	43.938	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	1013	LEU	0	0.021	-0.002	38.439	0.008	0.008	0.000	0.000	0.000	0.000
126	A	1014	ARG	1	0.883	0.955	41.720	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	1015	LEU	0	0.068	0.031	38.587	0.008	0.008	0.000	0.000	0.000	0.000
128	A	1016	LYS	1	0.928	0.972	39.972	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	1017	ILE	0	-0.036	-0.005	39.052	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1018	TYR	0	-0.064	-0.034	42.294	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	1019	LYS	1	0.859	0.930	44.555	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	1020	ASP	-1	-0.771	-0.886	44.598	0.149	0.149	0.000	0.000	0.000	0.000
133	A	1021	THR	0	-0.031	-0.052	47.069	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	1022	GLU	-1	-0.910	-0.925	47.632	0.137	0.137	0.000	0.000	0.000	0.000
135	A	1023	GLY	0	-0.016	0.008	48.804	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1024	TYR	0	-0.029	-0.023	43.572	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1025	TYR	0	-0.049	-0.042	41.611	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	1026	THR	0	0.039	0.017	40.552	0.008	0.008	0.000	0.000	0.000	0.000
139	A	1027	ILE	0	-0.026	-0.019	36.997	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	1028	GLY	0	0.064	0.028	37.542	0.009	0.009	0.000	0.000	0.000	0.000
141	A	1029	ILE	0	-0.008	0.007	37.832	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	1030	GLY	0	0.016	0.011	38.754	0.009	0.009	0.000	0.000	0.000	0.000
143	A	1031	HIS	1	0.849	0.914	33.102	-0.258	-0.258	0.000	0.000	0.000	0.000
144	A	1032	LEU	0	-0.010	-0.015	37.869	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	1033	LEU	0	-0.057	-0.018	35.728	0.013	0.013	0.000	0.000	0.000	0.000
146	A	1034	THR	0	0.021	-0.007	36.897	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1035	LYS	1	0.939	0.976	39.505	-0.174	-0.174	0.000	0.000	0.000	0.000
148	A	1036	SER	0	0.008	0.017	41.489	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	1037	PRO	0	0.088	0.032	43.232	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1038	SER	0	-0.013	0.011	43.127	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	1039	LEU	0	0.077	0.037	42.749	0.008	0.008	0.000	0.000	0.000	0.000
152	A	1040	ASN	0	0.053	0.001	41.003	0.009	0.009	0.000	0.000	0.000	0.000
153	A	1041	ALA	0	0.017	0.024	38.894	0.007	0.007	0.000	0.000	0.000	0.000
154	A	1042	ALA	0	0.020	0.007	37.799	0.012	0.012	0.000	0.000	0.000	0.000
155	A	1043	LYS	1	0.827	0.923	37.384	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	1044	SER	0	-0.004	0.000	34.966	0.008	0.008	0.000	0.000	0.000	0.000
157	A	1045	GLU	-1	-0.808	-0.896	33.282	0.271	0.271	0.000	0.000	0.000	0.000
158	A	1046	LEU	0	-0.011	0.007	32.583	0.017	0.017	0.000	0.000	0.000	0.000
159	A	1047	ASP	-1	-0.771	-0.876	32.023	0.209	0.209	0.000	0.000	0.000	0.000
160	A	1048	LYS	1	0.788	0.885	29.040	-0.265	-0.265	0.000	0.000	0.000	0.000
161	A	1049	ALA	0	-0.016	0.002	27.839	0.029	0.029	0.000	0.000	0.000	0.000
162	A	1050	ILE	0	-0.072	-0.028	28.064	0.026	0.026	0.000	0.000	0.000	0.000
163	A	1051	GLY	0	0.031	0.014	26.291	0.029	0.029	0.000	0.000	0.000	0.000
164	A	1052	ARG	1	0.774	0.869	27.135	-0.209	-0.209	0.000	0.000	0.000	0.000
165	A	1053	ASN	0	0.011	0.009	30.059	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1054	THR	0	0.024	-0.021	33.554	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	1055	ASN	0	-0.006	0.003	35.804	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	1056	GLY	0	-0.013	-0.021	38.022	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	1057	VAL	0	-0.042	-0.032	38.407	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	1058	ILE	0	-0.025	-0.016	34.578	0.005	0.005	0.000	0.000	0.000	0.000
171	A	1059	THR	0	0.041	-0.006	33.463	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	1060	LYS	1	0.782	0.872	35.343	-0.188	-0.188	0.000	0.000	0.000	0.000
173	A	1061	ASP	-1	-0.819	-0.906	30.703	0.213	0.213	0.000	0.000	0.000	0.000
174	A	1062	GLU	-1	-0.761	-0.849	30.584	0.239	0.239	0.000	0.000	0.000	0.000
175	A	1063	ALA	0	-0.024	-0.010	31.895	0.011	0.011	0.000	0.000	0.000	0.000
176	A	1064	GLU	-1	-0.762	-0.880	31.402	0.222	0.222	0.000	0.000	0.000	0.000
177	A	1065	LYS	1	0.870	0.944	25.986	-0.360	-0.360	0.000	0.000	0.000	0.000
178	A	1066	LEU	0	-0.054	-0.030	29.187	0.017	0.017	0.000	0.000	0.000	0.000
179	A	1067	PHE	0	0.047	0.019	31.630	0.009	0.009	0.000	0.000	0.000	0.000
180	A	1068	ASN	0	0.012	-0.012	28.666	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	1069	GLN	0	-0.009	-0.005	26.907	0.008	0.008	0.000	0.000	0.000	0.000
182	A	1070	ASP	-1	-0.809	-0.875	29.350	0.275	0.275	0.000	0.000	0.000	0.000
183	A	1071	VAL	0	-0.013	-0.002	31.602	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	1072	ASP	-1	-0.785	-0.864	26.411	0.467	0.467	0.000	0.000	0.000	0.000
185	A	1073	ALA	0	-0.055	-0.031	29.512	0.007	0.007	0.000	0.000	0.000	0.000
186	A	1074	ALA	0	0.012	0.002	31.363	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	1075	VAL	0	-0.002	-0.001	30.481	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	1076	ARG	1	0.778	0.859	24.762	-0.471	-0.471	0.000	0.000	0.000	0.000
189	A	1077	GLY	0	-0.003	0.009	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	1078	ILE	0	-0.012	-0.023	35.298	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	1079	LEU	0	-0.031	-0.027	30.213	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	1080	ARG	1	0.951	0.983	31.819	-0.310	-0.310	0.000	0.000	0.000	0.000
193	A	1081	ASN	0	-0.027	-0.014	35.539	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	1082	ALA	0	0.042	0.019	39.143	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	1083	LYS	1	0.786	0.892	40.772	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	1084	LEU	0	-0.008	0.006	39.753	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	1085	LYS	1	0.859	0.936	32.652	-0.290	-0.290	0.000	0.000	0.000	0.000
198	A	1086	PRO	0	0.031	0.013	37.768	0.004	0.004	0.000	0.000	0.000	0.000
199	A	1087	VAL	0	-0.014	-0.007	39.896	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1088	TYR	0	0.041	0.009	31.872	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	1089	ASP	-1	-0.816	-0.897	34.519	0.276	0.276	0.000	0.000	0.000	0.000
202	A	1090	SER	0	-0.077	-0.036	36.243	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1091	LEU	0	-0.042	-0.013	38.688	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	1092	ASP	-1	-0.746	-0.848	36.711	0.195	0.195	0.000	0.000	0.000	0.000
205	A	1093	ALA	0	0.038	-0.003	33.688	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1094	VAL	0	0.014	0.027	35.401	0.004	0.004	0.000	0.000	0.000	0.000
207	A	1095	ARG	1	0.819	0.877	38.614	-0.156	-0.156	0.000	0.000	0.000	0.000
208	A	1096	ARG	1	0.846	0.930	32.123	-0.264	-0.264	0.000	0.000	0.000	0.000
209	A	1097	ALA	0	0.044	0.031	36.760	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1098	ALA	0	0.007	0.011	37.982	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1099	LEU	0	-0.033	-0.023	39.385	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	1100	ILE	0	0.011	-0.002	34.601	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1101	ASN	0	0.001	-0.016	38.812	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	1102	MET	0	-0.021	-0.010	41.508	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	1103	VAL	0	-0.034	-0.024	39.046	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	1104	PHE	0	0.002	0.001	35.650	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1105	GLN	0	-0.004	0.016	41.539	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	1106	MET	0	-0.067	-0.036	44.952	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	1107	GLY	0	0.067	0.045	42.641	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1108	GLU	-1	-0.853	-0.922	38.244	0.225	0.225	0.000	0.000	0.000	0.000
221	A	1109	THR	0	0.019	-0.020	41.909	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	1110	GLY	0	0.003	0.030	45.021	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	1111	VAL	0	0.021	0.001	43.469	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	1112	ALA	0	0.000	0.001	44.126	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1113	GLY	0	0.048	0.025	45.691	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1114	PHE	0	-0.005	0.010	48.266	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	1115	THR	0	-0.028	-0.032	49.114	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1116	ASN	0	0.043	0.025	49.935	0.002	0.002	0.000	0.000	0.000	0.000
229	A	1117	SER	0	0.092	0.037	49.991	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1118	LEU	0	-0.016	0.012	44.254	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1119	ARG	1	0.935	0.962	46.263	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	1120	MET	0	-0.073	-0.025	48.157	0.001	0.001	0.000	0.000	0.000	0.000
233	A	1121	LEU	0	0.028	0.019	44.463	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1122	GLN	0	0.009	0.008	42.746	0.005	0.005	0.000	0.000	0.000	0.000
235	A	1123	GLN	0	-0.032	-0.015	44.271	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1124	LYS	1	0.902	0.953	40.495	-0.180	-0.180	0.000	0.000	0.000	0.000
237	A	1125	ARG	1	0.842	0.921	46.488	-0.116	-0.116	0.000	0.000	0.000	0.000
238	A	1126	TRP	0	0.045	0.014	42.856	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1127	ASP	-1	-0.792	-0.890	49.382	0.106	0.106	0.000	0.000	0.000	0.000
240	A	1128	GLU	-1	-0.844	-0.904	53.035	0.105	0.105	0.000	0.000	0.000	0.000
241	A	1129	ALA	0	0.016	-0.007	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1130	ALA	0	0.013	0.013	51.140	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1131	VAL	0	0.037	0.009	52.203	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1132	ASN	0	-0.082	-0.071	53.502	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	1133	LEU	0	-0.016	-0.003	48.422	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1134	ALA	0	-0.001	0.014	53.057	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1135	LYS	1	0.908	0.982	55.657	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	1136	SER	0	-0.009	-0.014	53.810	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1137	ARG	1	0.913	0.935	56.057	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	1138	TRP	0	0.041	-0.010	47.973	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1139	TYR	0	0.051	0.023	53.482	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1140	ASN	0	-0.030	-0.028	55.121	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1141	GLN	0	0.012	0.022	54.072	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	1142	THR	0	0.036	0.031	51.154	0.001	0.001	0.000	0.000	0.000	0.000
255	A	1143	PRO	0	0.028	0.021	52.920	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1144	ASN	0	0.014	-0.003	53.318	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1145	ARG	1	0.823	0.907	43.659	-0.157	-0.157	0.000	0.000	0.000	0.000
258	A	1146	ALA	0	-0.002	0.011	49.017	0.004	0.004	0.000	0.000	0.000	0.000
259	A	1147	LYS	1	0.913	0.947	50.388	-0.093	-0.093	0.000	0.000	0.000	0.000
260	A	1148	ARG	1	0.864	0.952	47.393	-0.127	-0.127	0.000	0.000	0.000	0.000
261	A	1149	VAL	0	0.059	0.041	44.869	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1150	ILE	0	-0.059	-0.036	46.732	0.003	0.003	0.000	0.000	0.000	0.000
263	A	1151	THR	0	-0.015	-0.021	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1152	THR	0	0.002	0.003	42.556	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1153	PHE	0	-0.018	-0.025	42.868	0.004	0.004	0.000	0.000	0.000	0.000
266	A	1154	ARG	1	0.839	0.926	45.977	-0.105	-0.105	0.000	0.000	0.000	0.000
267	A	1155	THR	0	-0.007	-0.034	46.347	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1156	GLY	0	0.000	0.009	42.969	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1157	THR	0	-0.023	-0.034	41.813	0.006	0.006	0.000	0.000	0.000	0.000
270	A	1158	TRP	0	0.055	0.013	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	1159	ASP	-1	-0.795	-0.863	42.936	0.117	0.117	0.000	0.000	0.000	0.000
272	A	1160	ALA	0	-0.055	-0.018	46.431	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	1161	TYR	0	-0.062	-0.086	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	724	VAL	0	0.042	0.017	43.015	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	725	ASP	-1	-0.814	-0.882	44.760	0.102	0.102	0.000	0.000	0.000	0.000
276	A	726	SER	0	-0.084	-0.049	46.366	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	727	MET	0	-0.072	-0.020	40.062	0.003	0.003	0.000	0.000	0.000	0.000
278	A	728	SER	0	0.024	0.024	39.814	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	729	PRO	0	0.011	0.004	41.149	0.004	0.004	0.000	0.000	0.000	0.000
280	A	730	SER	0	0.009	-0.011	38.826	0.008	0.008	0.000	0.000	0.000	0.000
281	A	731	ALA	0	0.042	0.025	34.664	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	732	TRP	0	0.060	0.030	33.866	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	733	ILE	0	0.010	0.011	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	734	PHE	0	0.030	0.003	36.157	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	735	HIS	0	-0.028	-0.013	31.312	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	736	VAL	0	0.020	0.010	32.863	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	737	LYS	1	0.762	0.875	34.897	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	738	GLY	0	-0.005	-0.005	33.437	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	739	ALA	0	0.004	0.012	30.969	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	740	ALA	0	0.038	0.006	32.480	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	741	THR	0	-0.018	-0.006	35.109	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	742	ILE	0	-0.012	0.009	30.396	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	743	LEU	0	0.004	-0.001	34.154	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	744	THR	0	-0.070	-0.049	36.957	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	745	ALA	0	-0.028	-0.007	36.540	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	746	VAL	0	-0.018	-0.007	35.205	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	747	TRP	0	-0.046	-0.001	38.589	0.001	0.001	0.000	0.000	0.000	0.000
298	A	748	PRO	0	0.001	0.019	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	749	LEU	0	0.011	-0.007	37.437	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	750	SER	0	0.001	0.010	40.579	0.001	0.001	0.000	0.000	0.000	0.000
301	A	751	GLU	-1	-0.863	-0.954	40.532	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	752	ARG	1	0.881	0.947	37.557	0.057	0.057	0.000	0.000	0.000	0.000
303	A	753	SER	0	-0.027	-0.013	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	754	LYS	1	0.885	0.933	32.446	0.008	0.008	0.000	0.000	0.000	0.000
305	A	755	PHE	0	0.012	-0.012	31.204	0.009	0.009	0.000	0.000	0.000	0.000
306	A	756	HIS	0	-0.040	-0.008	36.689	0.007	0.007	0.000	0.000	0.000	0.000
307	A	757	ASN	0	-0.021	-0.026	40.372	0.003	0.003	0.000	0.000	0.000	0.000
308	A	758	ILE	0	-0.075	-0.040	36.298	0.004	0.004	0.000	0.000	0.000	0.000
309	A	759	ILE	0	-0.009	-0.002	38.307	0.007	0.007	0.000	0.000	0.000	0.000
310	A	760	SER	0	-0.053	-0.030	40.556	0.001	0.001	0.000	0.000	0.000	0.000
311	A	761	VAL	0	-0.009	-0.015	44.066	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	762	ASP	-1	-0.783	-0.914	44.068	0.020	0.020	0.000	0.000	0.000	0.000
313	A	763	LEU	0	-0.101	-0.046	41.986	0.002	0.002	0.000	0.000	0.000	0.000
314	A	764	SER	0	0.005	0.002	44.936	0.003	0.003	0.000	0.000	0.000	0.000
315	A	765	ASP	-1	-0.815	-0.895	46.579	0.028	0.028	0.000	0.000	0.000	0.000
316	A	766	LEU	0	-0.032	-0.006	50.231	0.004	0.004	0.000	0.000	0.000	0.000
317	A	767	GLY	0	0.033	0.012	53.199	0.000	0.000	0.000	0.000	0.000	0.000
318	A	768	ASP	-1	-0.882	-0.933	55.317	0.032	0.032	0.000	0.000	0.000	0.000
319	A	769	VAL	0	-0.018	-0.018	55.567	0.001	0.001	0.000	0.000	0.000	0.000
320	A	770	ILE	0	-0.051	-0.021	55.038	0.001	0.001	0.000	0.000	0.000	0.000
321	A	771	ASN	0	-0.054	-0.026	58.193	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	772	PRO	0	0.030	0.032	61.662	0.000	0.000	0.000	0.000	0.000	0.000
323	A	773	ASP	-1	-0.883	-0.939	64.627	0.021	0.021	0.000	0.000	0.000	0.000
324	A	774	VAL	0	-0.080	-0.054	68.323	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	775	GLY	0	-0.052	-0.017	69.529	0.001	0.001	0.000	0.000	0.000	0.000
326	A	776	THR	0	-0.021	-0.011	65.089	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	777	ILE	0	-0.033	-0.018	64.835	0.002	0.002	0.000	0.000	0.000	0.000
328	A	778	THR	0	0.047	0.032	59.682	0.000	0.000	0.000	0.000	0.000	0.000
329	A	779	GLU	-1	-0.936	-0.967	62.095	0.032	0.032	0.000	0.000	0.000	0.000
330	A	780	LEU	0	-0.024	-0.010	56.496	0.002	0.002	0.000	0.000	0.000	0.000
331	A	781	VAL	0	-0.011	-0.005	59.864	0.001	0.001	0.000	0.000	0.000	0.000
332	A	782	CYS	0	-0.094	-0.042	58.856	0.002	0.002	0.000	0.000	0.000	0.000
333	A	783	PHE	0	0.022	-0.008	52.292	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	784	ASP	-1	-0.847	-0.905	53.699	0.075	0.075	0.000	0.000	0.000	0.000
335	A	785	GLU	-1	-0.824	-0.912	55.743	0.058	0.058	0.000	0.000	0.000	0.000
336	A	786	SER	0	-0.056	-0.027	57.043	0.003	0.003	0.000	0.000	0.000	0.000
337	A	787	ILE	0	-0.003	0.002	53.177	0.002	0.002	0.000	0.000	0.000	0.000
338	A	788	ALA	0	0.053	0.011	56.924	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	789	ASP	-1	-0.829	-0.864	59.244	0.059	0.059	0.000	0.000	0.000	0.000
340	A	790	LEU	0	-0.048	-0.020	55.733	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	791	TYR	0	-0.023	-0.008	56.372	0.000	0.000	0.000	0.000	0.000	0.000
342	A	792	PRO	0	-0.028	-0.029	61.389	0.000	0.000	0.000	0.000	0.000	0.000
343	A	793	VAL	0	0.037	0.027	57.815	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	794	GLY	0	-0.017	0.000	60.876	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	795	LEU	0	0.001	-0.013	62.479	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	796	ASP	-1	-0.853	-0.911	60.192	0.033	0.033	0.000	0.000	0.000	0.000
347	A	797	SER	0	-0.081	-0.039	58.861	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	798	PRO	0	0.004	-0.028	55.030	0.001	0.001	0.000	0.000	0.000	0.000
349	A	799	TYR	0	-0.053	-0.062	52.956	0.000	0.000	0.000	0.000	0.000	0.000
350	A	800	LEU	0	0.060	0.059	53.451	0.002	0.002	0.000	0.000	0.000	0.000
351	A	801	ILE	0	0.038	0.023	49.413	0.001	0.001	0.000	0.000	0.000	0.000
352	A	802	THR	0	-0.016	-0.013	48.177	0.001	0.001	0.000	0.000	0.000	0.000
353	A	803	LEU	0	0.013	0.001	50.157	0.003	0.003	0.000	0.000	0.000	0.000
354	A	804	ALA	0	0.049	0.037	52.940	0.001	0.001	0.000	0.000	0.000	0.000
355	A	805	TYR	0	-0.025	-0.044	47.468	0.001	0.001	0.000	0.000	0.000	0.000
356	A	806	LEU	0	-0.044	-0.018	48.392	0.003	0.003	0.000	0.000	0.000	0.000
357	A	807	ASP	-1	-0.789	-0.882	50.037	0.048	0.048	0.000	0.000	0.000	0.000
358	A	808	LYS	1	0.789	0.881	50.224	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	809	LEU	0	-0.064	-0.027	44.908	0.001	0.001	0.000	0.000	0.000	0.000
360	A	810	HIS	0	-0.006	-0.004	48.468	0.004	0.004	0.000	0.000	0.000	0.000
361	A	811	ARG	1	0.829	0.880	51.214	-0.046	-0.046	0.000	0.000	0.000	0.000
362	A	812	GLU	-1	-0.835	-0.871	46.468	0.049	0.049	0.000	0.000	0.000	0.000
363	A	813	LYS	1	0.892	0.940	48.579	-0.061	-0.061	0.000	0.000	0.000	0.000
364	A	814	ASN	0	-0.019	-0.012	44.723	0.004	0.004	0.000	0.000	0.000	0.000
365	A	815	GLN	0	-0.044	-0.049	43.890	0.002	0.002	0.000	0.000	0.000	0.000
366	A	816	GLY	0	0.015	0.017	41.165	0.006	0.006	0.000	0.000	0.000	0.000
367	A	817	ASP	-1	-0.751	-0.847	41.265	0.051	0.051	0.000	0.000	0.000	0.000
368	A	818	PHE	0	-0.027	-0.012	43.017	0.003	0.003	0.000	0.000	0.000	0.000
369	A	819	ILE	0	-0.008	0.008	37.234	0.004	0.004	0.000	0.000	0.000	0.000
370	A	820	LEU	0	0.011	0.015	37.499	0.004	0.004	0.000	0.000	0.000	0.000
371	A	821	ARG	1	0.897	0.924	40.075	-0.049	-0.049	0.000	0.000	0.000	0.000
372	A	822	VAL	0	-0.018	-0.014	39.355	0.001	0.001	0.000	0.000	0.000	0.000
373	A	823	PHE	0	-0.033	-0.028	34.255	0.006	0.006	0.000	0.000	0.000	0.000
374	A	824	THR	0	0.052	0.020	38.119	0.001	0.001	0.000	0.000	0.000	0.000
375	A	825	PHE	0	0.018	0.018	40.177	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	826	PRO	0	0.001	-0.003	39.101	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	827	ALA	0	-0.008	-0.004	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	828	LEU	0	0.022	0.032	40.316	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	829	LEU	0	-0.034	0.001	43.767	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	830	ASP	-1	-0.773	-0.882	44.709	0.050	0.050	0.000	0.000	0.000	0.000
381	A	831	LYS	1	0.963	0.969	45.706	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	832	THR	0	-0.012	-0.013	47.121	0.002	0.002	0.000	0.000	0.000	0.000
383	A	833	PHE	0	0.040	0.024	47.140	0.003	0.003	0.000	0.000	0.000	0.000
384	A	834	LEU	0	-0.002	-0.001	41.761	0.004	0.004	0.000	0.000	0.000	0.000
385	A	835	ALA	0	0.015	0.008	45.889	0.004	0.004	0.000	0.000	0.000	0.000
386	A	836	LEU	0	0.006	0.015	47.691	0.003	0.003	0.000	0.000	0.000	0.000
387	A	837	LEU	0	-0.001	-0.005	44.148	0.003	0.003	0.000	0.000	0.000	0.000
388	A	838	MET	0	-0.081	-0.045	40.062	0.004	0.004	0.000	0.000	0.000	0.000
389	A	839	THR	0	-0.071	-0.038	45.225	0.002	0.002	0.000	0.000	0.000	0.000
390	A	840	GLY	0	-0.026	-0.003	47.914	0.001	0.001	0.000	0.000	0.000	0.000
391	A	841	ASP	-1	-0.807	-0.886	48.889	0.064	0.064	0.000	0.000	0.000	0.000
392	A	842	LEU	0	0.018	0.000	51.122	0.002	0.002	0.000	0.000	0.000	0.000
393	A	843	GLY	0	0.008	0.005	52.823	0.001	0.001	0.000	0.000	0.000	0.000
394	A	844	ALA	0	0.036	0.008	49.595	0.001	0.001	0.000	0.000	0.000	0.000
395	A	845	MET	0	-0.043	-0.031	46.547	0.002	0.002	0.000	0.000	0.000	0.000
396	A	846	ARG	1	0.741	0.839	49.132	-0.064	-0.064	0.000	0.000	0.000	0.000
397	A	847	ILE	0	0.065	0.026	50.284	0.002	0.002	0.000	0.000	0.000	0.000
398	A	848	MET	0	-0.048	0.003	45.300	0.003	0.003	0.000	0.000	0.000	0.000
399	A	849	ARG	1	0.813	0.885	46.120	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	850	SER	0	0.032	0.013	47.955	0.003	0.003	0.000	0.000	0.000	0.000
401	A	851	TYR	0	0.007	-0.007	40.757	0.004	0.004	0.000	0.000	0.000	0.000
402	A	852	TYR	0	-0.043	-0.013	40.642	0.001	0.001	0.000	0.000	0.000	0.000
403	A	853	LYS	1	0.805	0.890	44.736	-0.074	-0.074	0.000	0.000	0.000	0.000
404	A	854	LEU	0	0.068	0.025	47.165	0.002	0.002	0.000	0.000	0.000	0.000
405	A	855	LEU	0	-0.030	-0.007	39.705	0.001	0.001	0.000	0.000	0.000	0.000
406	A	856	ARG	1	0.860	0.908	42.368	-0.123	-0.123	0.000	0.000	0.000	0.000
407	A	857	GLY	0	0.001	0.028	44.370	0.002	0.002	0.000	0.000	0.000	0.000
408	A	858	PHE	0	0.100	0.045	40.305	0.002	0.002	0.000	0.000	0.000	0.000
409	A	859	ALA	0	-0.008	-0.002	41.024	0.001	0.001	0.000	0.000	0.000	0.000
410	A	860	THR	0	-0.065	-0.034	42.466	0.005	0.005	0.000	0.000	0.000	0.000
411	A	861	GLU	-1	-0.953	-0.991	45.347	0.081	0.081	0.000	0.000	0.000	0.000
412	A	862	VAL	0	-0.043	-0.002	41.288	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	863	LYS	1	0.827	0.891	43.510	-0.086	-0.086	0.000	0.000	0.000	0.000
414	A	864	ASP	-1	-0.848	-0.908	39.462	0.104	0.104	0.000	0.000	0.000	0.000
415	A	865	LYS	1	0.785	0.884	38.689	-0.116	-0.116	0.000	0.000	0.000	0.000
416	A	866	VAL	0	0.034	0.029	35.024	0.009	0.009	0.000	0.000	0.000	0.000
417	A	867	TRP	0	0.031	0.012	26.827	0.009	0.009	0.000	0.000	0.000	0.000
418	A	868	PHE	0	0.040	0.013	30.712	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	869	LEU	0	0.084	0.031	32.358	0.001	0.001	0.000	0.000	0.000	0.000
420	A	870	GLU	-1	-0.792	-0.845	33.670	0.214	0.214	0.000	0.000	0.000	0.000
421	A	871	GLY	0	0.008	0.014	33.322	0.001	0.001	0.000	0.000	0.000	0.000
422	A	872	VAL	0	-0.001	0.015	34.236	0.001	0.001	0.000	0.000	0.000	0.000
423	A	873	THR	0	-0.056	-0.041	37.335	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	874	GLN	0	-0.021	-0.004	37.926	-0.015	-0.015	0.000	0.000	0.000	0.000
425	A	875	VAL	0	-0.018	-0.019	38.244	0.007	0.007	0.000	0.000	0.000	0.000
426	A	876	LEU	0	0.053	0.051	36.983	0.004	0.004	0.000	0.000	0.000	0.000
427	A	877	PRO	0	-0.056	-0.028	36.433	0.001	0.001	0.000	0.000	0.000	0.000
428	A	878	GLN	0	0.024	0.001	38.378	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:604:ASN)