FMO DATABASE

FMODB ID: YNQ12

Calculation Name: 1KOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q23551

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	447
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8426180.601523
FMO2-HF: Nuclear repulsion	8244956.429698
FMO2-HF: Total energy	-181224.171825
FMO2-MP2: Total energy	-181750.519076

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:5915:TYR)

Summations of interaction energy for fragment #1(A:5915:TYR)

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.
-47.373	-45.04	37.263	-15.38	-24.216	-0.077

Interaction energy analysis for fragmet #1(A:5915:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.052

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	5917	ASN	0	-0.100	-0.058	3.815	-1.224	0.451	0.001	-0.684	-0.993	0.002
4	A	5918	TYR	0	0.004	0.013	2.162	-3.148	-1.713	5.513	-1.928	-5.020	0.001
5	A	5919	VAL	0	-0.015	0.009	5.093	-0.206	-0.206	0.000	0.000	0.000	0.000
6	A	5920	PHE	0	-0.040	-0.024	7.292	0.245	0.245	0.000	0.000	0.000	0.000
7	A	5921	ASP	-1	-0.830	-0.913	11.113	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	5922	ILE	0	0.041	0.017	12.073	0.002	0.002	0.000	0.000	0.000	0.000
9	A	5923	TRP	0	0.016	0.015	15.425	0.018	0.018	0.000	0.000	0.000	0.000
10	A	5924	LYS	1	0.878	0.945	17.630	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	5925	GLN	0	-0.108	-0.054	15.677	0.024	0.024	0.000	0.000	0.000	0.000
12	A	5926	TYR	0	-0.005	-0.017	15.300	0.007	0.007	0.000	0.000	0.000	0.000
13	A	5927	TYR	0	-0.011	0.005	20.196	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	5928	PRO	0	0.042	0.042	19.268	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	5929	GLN	0	-0.010	-0.013	21.051	0.041	0.041	0.000	0.000	0.000	0.000
16	A	5930	PRO	0	-0.037	-0.006	22.376	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	5931	VAL	0	0.013	0.005	19.399	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	5932	GLU	-1	-0.973	-0.990	22.714	-0.218	-0.218	0.000	0.000	0.000	0.000
19	A	5933	ILE	0	-0.048	-0.019	23.008	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	5934	LYS	1	0.813	0.889	19.786	0.477	0.477	0.000	0.000	0.000	0.000
21	A	5935	HIS	0	-0.003	-0.014	23.792	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	5936	ASP	-1	-0.876	-0.916	22.172	-0.405	-0.405	0.000	0.000	0.000	0.000
23	A	5937	HIS	0	0.078	0.023	19.593	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	5938	VAL	0	0.063	0.030	15.721	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	5939	LEU	0	-0.012	-0.010	15.158	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	5940	ASP	-1	-0.895	-0.960	17.258	-0.469	-0.469	0.000	0.000	0.000	0.000
27	A	5941	HIS	0	-0.052	-0.028	17.549	0.072	0.072	0.000	0.000	0.000	0.000
28	A	5942	TYR	0	-0.063	-0.058	12.266	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	5943	ASP	-1	-0.859	-0.896	11.608	-0.907	-0.907	0.000	0.000	0.000	0.000
30	A	5944	ILE	0	-0.007	-0.016	9.790	-0.275	-0.275	0.000	0.000	0.000	0.000
31	A	5945	HIS	0	-0.028	-0.010	5.906	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	5946	GLU	-1	-0.749	-0.854	1.594	-34.061	-42.902	23.015	-8.875	-5.299	-0.078
33	A	5947	GLU	-1	-0.869	-0.904	4.742	-1.342	-1.269	-0.001	-0.005	-0.068	0.000
34	A	5948	LEU	0	-0.012	-0.009	2.808	-2.051	-0.500	1.009	-0.562	-1.997	0.002
35	A	5949	GLY	0	0.002	-0.003	5.961	0.588	0.588	0.000	0.000	0.000	0.000
36	A	5950	THR	0	-0.035	-0.037	9.685	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	5951	GLY	0	0.026	0.009	13.053	0.079	0.079	0.000	0.000	0.000	0.000
38	A	5952	ALA	0	0.005	-0.008	16.557	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	5953	PHE	0	-0.059	-0.024	18.690	0.029	0.029	0.000	0.000	0.000	0.000
40	A	5954	GLY	0	0.032	0.030	16.776	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	5955	VAL	0	0.004	0.010	10.874	0.018	0.018	0.000	0.000	0.000	0.000
42	A	5956	VAL	0	0.020	0.013	7.960	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	5957	HIS	1	0.800	0.874	6.746	2.029	2.029	0.000	0.000	0.000	0.000
44	A	5958	ARG	1	0.826	0.920	2.686	4.992	6.124	0.365	-0.327	-1.170	-0.001
45	A	5959	VAL	0	-0.036	-0.022	5.181	0.381	0.413	-0.001	-0.001	-0.030	0.000
46	A	5960	THR	0	-0.016	-0.028	8.183	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	5961	GLU	-1	-0.771	-0.865	10.376	-0.433	-0.433	0.000	0.000	0.000	0.000
48	A	5962	ARG	1	0.820	0.924	13.907	0.669	0.669	0.000	0.000	0.000	0.000
49	A	5963	ALA	0	-0.069	-0.029	16.308	0.053	0.053	0.000	0.000	0.000	0.000
50	A	5964	THR	0	-0.071	-0.055	15.263	0.077	0.077	0.000	0.000	0.000	0.000
51	A	5965	GLY	0	-0.011	0.002	13.374	0.065	0.065	0.000	0.000	0.000	0.000
52	A	5966	ASN	0	-0.037	-0.022	11.216	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	5967	ASN	0	0.001	0.002	5.871	-0.533	-0.533	0.000	0.000	0.000	0.000
54	A	5968	PHE	0	0.013	0.004	8.020	0.269	0.269	0.000	0.000	0.000	0.000
55	A	5969	ALA	0	0.006	-0.003	7.132	-0.638	-0.638	0.000	0.000	0.000	0.000
56	A	5970	ALA	0	-0.012	0.007	8.420	0.340	0.340	0.000	0.000	0.000	0.000
57	A	5971	LYS	1	0.820	0.903	10.695	0.294	0.294	0.000	0.000	0.000	0.000
58	A	5972	PHE	0	-0.004	-0.008	11.558	0.044	0.044	0.000	0.000	0.000	0.000
59	A	5973	VAL	0	-0.019	-0.011	15.317	0.033	0.033	0.000	0.000	0.000	0.000
60	A	5974	MET	0	0.015	0.006	17.933	0.034	0.034	0.000	0.000	0.000	0.000
61	A	5975	THR	0	-0.054	-0.041	21.356	0.024	0.024	0.000	0.000	0.000	0.000
62	A	5976	PRO	0	-0.007	-0.004	24.763	0.004	0.004	0.000	0.000	0.000	0.000
63	A	5977	HIS	0	-0.019	0.005	27.562	0.012	0.012	0.000	0.000	0.000	0.000
64	A	5978	GLU	-1	-0.763	-0.864	29.331	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	5979	SER	0	-0.006	-0.003	30.594	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	5980	ASP	-1	-0.850	-0.923	26.327	-0.227	-0.227	0.000	0.000	0.000	0.000
67	A	5981	LYS	1	0.903	0.948	25.911	0.287	0.287	0.000	0.000	0.000	0.000
68	A	5982	GLU	-1	-0.872	-0.926	26.798	-0.171	-0.171	0.000	0.000	0.000	0.000
69	A	5983	THR	0	-0.040	-0.035	27.148	0.009	0.009	0.000	0.000	0.000	0.000
70	A	5984	VAL	0	0.053	0.028	21.967	0.004	0.004	0.000	0.000	0.000	0.000
71	A	5985	ARG	1	0.757	0.826	23.960	0.238	0.238	0.000	0.000	0.000	0.000
72	A	5986	LYS	1	0.851	0.922	26.162	0.170	0.170	0.000	0.000	0.000	0.000
73	A	5987	GLU	-1	-0.742	-0.842	20.208	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	5988	ILE	0	0.061	0.024	20.763	0.004	0.004	0.000	0.000	0.000	0.000
75	A	5989	GLN	0	-0.015	-0.006	22.720	0.006	0.006	0.000	0.000	0.000	0.000
76	A	5990	THR	0	-0.032	-0.025	24.403	0.019	0.019	0.000	0.000	0.000	0.000
77	A	5991	MET	0	-0.020	-0.009	18.919	0.005	0.005	0.000	0.000	0.000	0.000
78	A	5992	SER	0	0.016	0.025	22.015	0.004	0.004	0.000	0.000	0.000	0.000
79	A	5993	VAL	0	-0.055	-0.025	23.617	0.015	0.015	0.000	0.000	0.000	0.000
80	A	5994	LEU	0	-0.050	-0.019	23.363	0.016	0.016	0.000	0.000	0.000	0.000
81	A	5995	ARG	1	0.900	0.948	21.114	0.197	0.197	0.000	0.000	0.000	0.000
82	A	5996	HIS	0	0.055	0.029	20.390	0.019	0.019	0.000	0.000	0.000	0.000
83	A	5997	PRO	0	-0.010	0.000	17.777	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	5998	THR	0	0.004	-0.019	16.953	0.005	0.005	0.000	0.000	0.000	0.000
85	A	5999	LEU	0	-0.051	-0.023	17.575	0.013	0.013	0.000	0.000	0.000	0.000
86	A	6000	VAL	0	0.008	0.015	12.564	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	6001	ASN	0	-0.013	-0.007	15.000	0.044	0.044	0.000	0.000	0.000	0.000
88	A	6002	LEU	0	-0.034	-0.026	14.856	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	6003	HIS	0	-0.042	-0.016	14.711	0.113	0.113	0.000	0.000	0.000	0.000
90	A	6004	ASP	-1	-0.752	-0.853	16.398	-0.481	-0.481	0.000	0.000	0.000	0.000
91	A	6005	ALA	0	-0.025	-0.014	17.377	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	6006	PHE	0	0.002	0.014	17.331	0.015	0.015	0.000	0.000	0.000	0.000
93	A	6007	GLU	-1	-0.760	-0.871	20.685	-0.295	-0.295	0.000	0.000	0.000	0.000
94	A	6008	ASP	-1	-0.859	-0.921	21.731	-0.448	-0.448	0.000	0.000	0.000	0.000
95	A	6009	ASP	-1	-0.936	-0.975	23.773	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	6010	ASN	0	-0.102	-0.068	25.144	0.017	0.017	0.000	0.000	0.000	0.000
97	A	6011	GLU	-1	-0.883	-0.948	17.956	-0.613	-0.613	0.000	0.000	0.000	0.000
98	A	6012	MET	0	-0.042	0.003	19.963	0.032	0.032	0.000	0.000	0.000	0.000
99	A	6013	VAL	0	-0.019	0.003	14.632	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	6014	MET	0	-0.022	0.009	15.993	0.043	0.043	0.000	0.000	0.000	0.000
101	A	6015	ILE	0	0.000	-0.006	11.874	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	6016	TYR	0	0.044	0.016	11.182	0.117	0.117	0.000	0.000	0.000	0.000
103	A	6017	GLU	-1	-0.805	-0.894	10.553	-0.434	-0.434	0.000	0.000	0.000	0.000
104	A	6018	PHE	0	-0.030	-0.012	2.179	-2.085	-1.229	3.433	-1.215	-3.074	-0.004
105	A	6019	MET	0	-0.023	-0.006	6.283	0.175	0.175	0.000	0.000	0.000	0.000
106	A	6020	SER	0	-0.012	-0.042	2.570	-0.823	-0.118	0.972	-0.478	-1.198	-0.001
107	A	6021	GLY	0	-0.018	-0.003	4.039	-0.201	-0.019	0.000	-0.003	-0.179	0.000
108	A	6022	GLY	0	0.029	0.015	7.081	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	6023	GLU	-1	-0.826	-0.912	9.462	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	6024	LEU	0	-0.005	-0.007	12.686	0.037	0.037	0.000	0.000	0.000	0.000
111	A	6025	PHE	0	0.028	-0.008	15.634	0.029	0.029	0.000	0.000	0.000	0.000
112	A	6026	GLU	-1	-0.799	-0.902	10.549	0.253	0.253	0.000	0.000	0.000	0.000
113	A	6027	LYS	1	0.839	0.943	11.838	-0.255	-0.255	0.000	0.000	0.000	0.000
114	A	6028	VAL	0	-0.041	-0.029	13.412	0.030	0.030	0.000	0.000	0.000	0.000
115	A	6029	ALA	0	-0.027	-0.008	16.810	0.006	0.006	0.000	0.000	0.000	0.000
116	A	6030	ASP	-1	-0.791	-0.901	11.960	0.474	0.474	0.000	0.000	0.000	0.000
117	A	6031	GLU	-1	-0.889	-0.937	14.995	0.265	0.265	0.000	0.000	0.000	0.000
118	A	6032	HIS	0	-0.078	-0.033	14.685	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	6033	ASN	0	-0.011	0.001	14.782	0.032	0.032	0.000	0.000	0.000	0.000
120	A	6034	LYS	1	0.854	0.917	16.920	-0.308	-0.308	0.000	0.000	0.000	0.000
121	A	6035	MET	0	0.055	0.048	19.539	0.009	0.009	0.000	0.000	0.000	0.000
122	A	6036	SER	0	0.034	0.020	21.760	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	6037	GLU	-1	-0.686	-0.811	24.740	0.081	0.081	0.000	0.000	0.000	0.000
124	A	6038	ASP	-1	-0.821	-0.932	26.090	0.113	0.113	0.000	0.000	0.000	0.000
125	A	6039	GLU	-1	-0.833	-0.860	19.082	0.231	0.231	0.000	0.000	0.000	0.000
126	A	6040	ALA	0	0.027	0.014	21.846	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	6041	VAL	0	0.000	0.014	23.628	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	6042	GLU	-1	-0.817	-0.908	21.475	0.098	0.098	0.000	0.000	0.000	0.000
129	A	6043	TYR	0	-0.060	-0.059	17.702	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	6044	MET	0	0.028	0.013	20.780	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	6045	ARG	1	0.784	0.881	23.902	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	6046	GLN	0	-0.068	-0.049	18.223	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	6047	VAL	0	0.028	0.015	20.171	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	6048	CYS	0	-0.026	-0.018	22.089	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	6049	LYS	1	0.957	0.971	23.083	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	6050	GLY	0	0.062	0.039	21.961	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	6051	LEU	0	0.001	-0.007	22.935	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	6052	CYS	0	-0.025	-0.009	25.684	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	6053	HIS	0	-0.019	-0.006	23.655	0.010	0.010	0.000	0.000	0.000	0.000
140	A	6054	MET	0	0.000	0.015	23.220	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	6055	HIS	1	0.802	0.879	27.210	0.054	0.054	0.000	0.000	0.000	0.000
142	A	6056	GLU	-1	-0.791	-0.876	30.264	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	6057	ASN	0	-0.080	-0.043	28.245	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	6058	ASN	0	-0.012	0.004	30.871	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	6059	TYR	0	0.038	0.014	28.062	0.000	0.000	0.000	0.000	0.000	0.000
146	A	6060	VAL	0	-0.041	-0.011	29.374	0.011	0.011	0.000	0.000	0.000	0.000
147	A	6061	HIS	0	0.003	-0.017	20.954	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	6062	LEU	0	-0.025	-0.025	26.397	0.010	0.010	0.000	0.000	0.000	0.000
149	A	6063	ASP	-1	-0.819	-0.888	22.883	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	6064	LEU	0	-0.007	0.013	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	6065	LYS	1	0.876	0.943	20.741	0.113	0.113	0.000	0.000	0.000	0.000
152	A	6066	PRO	0	0.023	-0.001	19.263	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	6067	GLU	-1	-0.747	-0.851	16.461	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	6068	ASN	0	-0.035	-0.001	15.863	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	6069	ILE	0	-0.008	0.000	16.167	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	6070	MET	0	-0.014	0.017	9.498	0.006	0.006	0.000	0.000	0.000	0.000
157	A	6071	PHE	0	0.025	0.021	10.673	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	6072	THR	0	0.027	-0.008	9.189	0.028	0.028	0.000	0.000	0.000	0.000
159	A	6073	THR	0	-0.006	-0.008	6.542	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	6074	LYS	1	0.805	0.886	5.809	-0.460	-0.460	0.000	0.000	0.000	0.000
161	A	6075	ARG	1	0.846	0.924	5.927	-2.280	-2.280	0.000	0.000	0.000	0.000
162	A	6076	SER	0	-0.031	0.011	10.130	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	6077	ASN	0	0.011	-0.029	12.452	0.008	0.008	0.000	0.000	0.000	0.000
164	A	6078	GLU	-1	-0.874	-0.909	13.225	0.009	0.009	0.000	0.000	0.000	0.000
165	A	6079	LEU	0	-0.033	-0.011	13.484	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	6080	LYS	1	0.799	0.899	12.957	0.102	0.102	0.000	0.000	0.000	0.000
167	A	6081	LEU	0	-0.027	-0.011	15.085	0.010	0.010	0.000	0.000	0.000	0.000
168	A	6082	ILE	0	0.015	-0.017	12.016	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	6083	ASP	-1	-0.812	-0.915	15.099	-0.313	-0.313	0.000	0.000	0.000	0.000
170	A	6084	PHE	0	0.039	0.018	17.655	0.039	0.039	0.000	0.000	0.000	0.000
171	A	6085	GLY	0	0.036	0.045	21.421	0.010	0.010	0.000	0.000	0.000	0.000
172	A	6086	LEU	0	-0.048	-0.038	23.294	0.004	0.004	0.000	0.000	0.000	0.000
173	A	6087	THR	0	-0.052	-0.023	23.909	0.013	0.013	0.000	0.000	0.000	0.000
174	A	6088	ALA	0	-0.002	-0.004	26.718	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	6089	HIS	0	0.027	0.014	30.012	0.011	0.011	0.000	0.000	0.000	0.000
176	A	6090	LEU	0	-0.022	0.003	32.348	0.001	0.001	0.000	0.000	0.000	0.000
177	A	6091	ASP	-1	-0.755	-0.885	35.485	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	6092	PRO	0	-0.014	-0.018	38.526	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	6093	LYS	1	0.769	0.891	40.825	0.080	0.080	0.000	0.000	0.000	0.000
180	A	6094	GLN	0	-0.031	-0.004	35.771	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	6095	SER	0	-0.024	0.005	38.775	0.004	0.004	0.000	0.000	0.000	0.000
182	A	6096	VAL	0	0.007	-0.002	33.397	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	6097	LYS	1	0.821	0.895	32.135	0.117	0.117	0.000	0.000	0.000	0.000
184	A	6098	VAL	0	0.029	0.012	31.056	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	6099	THR	0	0.052	0.010	27.315	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	6100	THR	0	-0.023	-0.019	30.513	0.005	0.005	0.000	0.000	0.000	0.000
187	A	6101	GLY	0	-0.004	0.013	28.522	0.005	0.005	0.000	0.000	0.000	0.000
188	A	6102	THR	0	0.060	0.033	24.383	0.002	0.002	0.000	0.000	0.000	0.000
189	A	6103	ALA	0	0.022	0.007	27.727	0.003	0.003	0.000	0.000	0.000	0.000
190	A	6104	GLU	-1	-0.863	-0.933	25.444	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	6105	PHE	0	0.008	-0.019	24.008	0.006	0.006	0.000	0.000	0.000	0.000
192	A	6106	ALA	0	-0.032	0.004	28.629	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	6107	ALA	0	0.048	0.024	31.460	0.006	0.006	0.000	0.000	0.000	0.000
194	A	6108	PRO	0	0.025	0.007	34.067	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	6109	GLU	-1	-0.708	-0.828	36.178	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	6110	VAL	0	0.019	0.004	33.409	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	6111	ALA	0	0.022	0.021	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	6112	GLU	-1	-0.898	-0.951	37.828	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	6113	GLY	0	-0.028	0.007	39.958	0.000	0.000	0.000	0.000	0.000	0.000
200	A	6114	LYS	1	0.744	0.873	41.114	0.026	0.026	0.000	0.000	0.000	0.000
201	A	6115	PRO	0	-0.057	-0.039	39.934	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	6116	VAL	0	0.050	0.039	35.045	0.003	0.003	0.000	0.000	0.000	0.000
203	A	6117	GLY	0	0.040	0.006	35.720	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	6118	TYR	0	-0.065	-0.042	32.465	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	6119	TYR	0	-0.016	-0.033	32.660	0.001	0.001	0.000	0.000	0.000	0.000
206	A	6120	THR	0	-0.033	-0.032	32.184	0.003	0.003	0.000	0.000	0.000	0.000
207	A	6121	ASP	-1	-0.773	-0.876	27.771	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	6122	MET	0	0.015	0.015	29.073	0.005	0.005	0.000	0.000	0.000	0.000
209	A	6123	TRP	0	0.032	0.025	31.254	0.009	0.009	0.000	0.000	0.000	0.000
210	A	6124	SER	0	0.007	0.004	27.015	0.004	0.004	0.000	0.000	0.000	0.000
211	A	6125	VAL	0	-0.003	-0.003	26.386	0.006	0.006	0.000	0.000	0.000	0.000
212	A	6126	GLY	0	0.036	0.028	27.771	0.011	0.011	0.000	0.000	0.000	0.000
213	A	6127	VAL	0	0.032	0.009	27.459	0.009	0.009	0.000	0.000	0.000	0.000
214	A	6128	LEU	0	-0.037	-0.013	21.457	0.009	0.009	0.000	0.000	0.000	0.000
215	A	6129	SER	0	-0.002	-0.026	25.142	0.014	0.014	0.000	0.000	0.000	0.000
216	A	6130	TYR	0	0.014	0.011	27.205	0.011	0.011	0.000	0.000	0.000	0.000
217	A	6131	ILE	0	-0.020	0.011	24.104	0.009	0.009	0.000	0.000	0.000	0.000
218	A	6132	LEU	0	-0.035	-0.018	20.675	0.012	0.012	0.000	0.000	0.000	0.000
219	A	6133	LEU	0	0.001	0.018	24.164	0.016	0.016	0.000	0.000	0.000	0.000
220	A	6134	SER	0	-0.035	-0.032	27.131	0.006	0.006	0.000	0.000	0.000	0.000
221	A	6135	GLY	0	0.008	0.002	25.247	0.007	0.007	0.000	0.000	0.000	0.000
222	A	6136	LEU	0	-0.061	-0.046	26.270	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	6137	SER	0	0.049	0.020	28.702	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	6138	PRO	0	-0.021	-0.009	29.624	0.002	0.002	0.000	0.000	0.000	0.000
225	A	6139	PHE	0	0.026	0.016	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	6140	GLY	0	0.003	0.010	32.984	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	6141	GLY	0	0.046	0.001	31.630	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	6142	GLU	-1	-0.993	-0.969	32.609	0.007	0.007	0.000	0.000	0.000	0.000
229	A	6143	ASN	0	-0.019	-0.040	35.014	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	6144	ASP	-1	-0.871	-0.918	30.664	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	6145	ASP	-1	-0.853	-0.926	33.845	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	6146	GLU	-1	-0.825	-0.914	37.326	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	6147	THR	0	-0.023	-0.003	31.892	0.001	0.001	0.000	0.000	0.000	0.000
234	A	6148	LEU	0	-0.017	-0.019	33.879	0.000	0.000	0.000	0.000	0.000	0.000
235	A	6149	ARG	1	0.679	0.829	36.623	0.018	0.018	0.000	0.000	0.000	0.000
236	A	6150	ASN	0	-0.012	-0.014	37.280	0.001	0.001	0.000	0.000	0.000	0.000
237	A	6151	VAL	0	-0.009	0.011	34.124	0.002	0.002	0.000	0.000	0.000	0.000
238	A	6152	LYS	1	0.804	0.896	37.339	0.032	0.032	0.000	0.000	0.000	0.000
239	A	6153	SER	0	-0.072	-0.055	40.739	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	6154	CYS	0	-0.081	-0.033	39.113	0.002	0.002	0.000	0.000	0.000	0.000
241	A	6155	ASP	-1	-0.832	-0.874	39.892	0.004	0.004	0.000	0.000	0.000	0.000
242	A	6156	TRP	0	-0.030	-0.019	35.988	0.003	0.003	0.000	0.000	0.000	0.000
243	A	6157	ASN	0	-0.070	-0.050	37.333	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	6158	MET	0	0.025	0.023	36.913	0.000	0.000	0.000	0.000	0.000	0.000
245	A	6159	ASP	-1	-0.862	-0.935	38.035	0.037	0.037	0.000	0.000	0.000	0.000
246	A	6160	ASP	-1	-0.773	-0.862	34.438	0.062	0.062	0.000	0.000	0.000	0.000
247	A	6161	SER	0	-0.051	-0.040	35.748	0.005	0.005	0.000	0.000	0.000	0.000
248	A	6162	ALA	0	-0.025	0.000	31.324	0.006	0.006	0.000	0.000	0.000	0.000
249	A	6163	PHE	0	0.042	-0.003	32.328	0.007	0.007	0.000	0.000	0.000	0.000
250	A	6164	SER	0	-0.076	-0.050	34.954	0.000	0.000	0.000	0.000	0.000	0.000
251	A	6165	GLY	0	-0.037	-0.011	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	6166	ILE	0	-0.018	0.005	30.945	0.006	0.006	0.000	0.000	0.000	0.000
253	A	6167	SER	0	-0.026	-0.042	32.979	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	6168	GLU	-1	-0.838	-0.929	35.414	0.046	0.046	0.000	0.000	0.000	0.000
255	A	6169	ASP	-1	-0.850	-0.919	34.973	0.057	0.057	0.000	0.000	0.000	0.000
256	A	6170	GLY	0	0.084	0.035	32.871	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	6171	LYS	1	0.807	0.890	33.519	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	6172	ASP	-1	-0.821	-0.891	35.928	0.020	0.020	0.000	0.000	0.000	0.000
259	A	6173	PHE	0	0.001	-0.004	29.511	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	6174	ILE	0	0.018	0.011	30.449	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	6175	ARG	1	0.879	0.917	33.872	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	6176	LYS	1	0.773	0.875	36.353	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	6177	LEU	0	-0.022	-0.008	31.134	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	6178	LEU	0	-0.012	0.003	32.204	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	6179	LEU	0	-0.013	0.000	35.853	0.001	0.001	0.000	0.000	0.000	0.000
266	A	6180	ALA	0	0.053	0.019	38.798	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	6181	ASP	-1	-0.837	-0.910	40.472	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	6182	PRO	0	0.039	0.016	39.179	0.002	0.002	0.000	0.000	0.000	0.000
269	A	6183	ASN	0	-0.108	-0.065	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	6184	THR	0	-0.090	-0.048	41.766	0.003	0.003	0.000	0.000	0.000	0.000
271	A	6185	ARG	1	0.734	0.852	35.596	0.026	0.026	0.000	0.000	0.000	0.000
272	A	6186	MET	0	-0.022	0.007	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	6187	THR	0	0.026	0.007	35.358	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	6188	ILE	0	0.031	-0.001	27.670	0.003	0.003	0.000	0.000	0.000	0.000
275	A	6189	HIS	0	-0.045	-0.034	31.903	0.006	0.006	0.000	0.000	0.000	0.000
276	A	6190	GLN	0	0.066	0.032	33.877	0.003	0.003	0.000	0.000	0.000	0.000
277	A	6191	ALA	0	0.003	-0.004	31.464	0.005	0.005	0.000	0.000	0.000	0.000
278	A	6192	LEU	0	-0.047	-0.034	27.721	0.007	0.007	0.000	0.000	0.000	0.000
279	A	6193	GLU	-1	-0.956	-0.978	31.735	0.010	0.010	0.000	0.000	0.000	0.000
280	A	6194	HIS	0	-0.061	-0.017	33.979	0.006	0.006	0.000	0.000	0.000	0.000
281	A	6195	PRO	0	-0.009	-0.025	34.116	0.004	0.004	0.000	0.000	0.000	0.000
282	A	6196	TRP	0	-0.050	-0.019	27.128	0.003	0.003	0.000	0.000	0.000	0.000
283	A	6197	LEU	0	0.024	0.021	27.540	0.007	0.007	0.000	0.000	0.000	0.000
284	A	6198	THR	0	-0.053	-0.015	30.053	0.004	0.004	0.000	0.000	0.000	0.000
285	A	6199	PRO	0	-0.001	-0.018	31.006	0.004	0.004	0.000	0.000	0.000	0.000
286	A	6200	GLY	0	0.042	0.031	32.623	0.004	0.004	0.000	0.000	0.000	0.000
287	A	6201	ASN	0	-0.065	-0.048	36.200	0.000	0.000	0.000	0.000	0.000	0.000
288	A	6202	ALA	0	-0.007	0.008	32.846	0.003	0.003	0.000	0.000	0.000	0.000
289	A	6203	PRO	0	-0.020	0.000	34.081	0.004	0.004	0.000	0.000	0.000	0.000
290	A	6204	GLY	0	0.023	0.010	33.332	0.005	0.005	0.000	0.000	0.000	0.000
291	A	6205	ARG	1	0.841	0.926	30.277	-0.088	-0.088	0.000	0.000	0.000	0.000
292	A	6206	ASP	-1	-0.905	-0.960	28.401	0.142	0.142	0.000	0.000	0.000	0.000
293	A	6207	SER	0	-0.053	-0.031	28.080	0.013	0.013	0.000	0.000	0.000	0.000
294	A	6208	GLN	0	0.010	0.009	24.466	0.009	0.009	0.000	0.000	0.000	0.000
295	A	6209	ILE	0	0.019	0.014	24.483	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	6210	PRO	0	-0.051	-0.030	24.104	0.017	0.017	0.000	0.000	0.000	0.000
297	A	6211	SER	0	0.053	0.027	19.506	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	6212	SER	0	0.009	0.006	21.309	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	6213	ARG	1	0.869	0.948	23.620	-0.114	-0.114	0.000	0.000	0.000	0.000
300	A	6214	TYR	0	0.017	-0.017	21.216	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	6215	THR	0	-0.016	-0.009	21.460	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	6216	LYS	1	0.949	0.997	22.478	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	6217	ILE	0	0.008	0.015	22.194	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	6218	ARG	1	0.793	0.872	16.909	-0.216	-0.216	0.000	0.000	0.000	0.000
305	A	6219	ASP	-1	-0.810	-0.908	19.085	0.096	0.096	0.000	0.000	0.000	0.000
306	A	6220	SER	0	-0.038	-0.026	21.097	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	6221	ILE	0	-0.054	-0.021	17.055	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	6222	LYN	0	-0.035	-0.011	15.721	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	6223	THR	0	-0.005	-0.024	18.205	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	6224	LYS	1	0.763	0.894	20.686	0.013	0.013	0.000	0.000	0.000	0.000
311	A	6225	TYR	0	-0.098	-0.079	17.069	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	6226	ASP	-1	-0.870	-0.935	17.460	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	6227	ALA	0	-0.062	-0.021	18.635	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	6228	TRP	0	-0.027	-0.008	15.530	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	6229	PRO	0	-0.031	-0.021	11.868	0.031	0.031	0.000	0.000	0.000	0.000
316	A	6230	GLU	-1	-0.939	-0.959	9.824	0.093	0.093	0.000	0.000	0.000	0.000
317	A	6231	PRO	0	-0.067	-0.017	8.644	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	6232	LEU	0	-0.050	-0.008	3.599	-0.290	0.046	0.005	-0.050	-0.292	0.000
319	A	6233	PRO	0	0.009	-0.009	2.649	-3.566	-0.525	2.951	-1.219	-4.773	0.002
320	A	6234	PRO	0	0.072	0.016	4.654	-0.546	-0.390	0.001	-0.033	-0.123	0.000
321	A	6235	LEU	0	0.037	0.017	6.907	-0.113	-0.113	0.000	0.000	0.000	0.000
322	A	6236	GLY	0	0.023	0.009	8.139	-0.171	-0.171	0.000	0.000	0.000	0.000
323	A	6237	ARG	1	0.880	0.932	9.569	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	6238	ILE	0	0.005	-0.005	11.347	0.001	0.001	0.000	0.000	0.000	0.000
325	A	6239	SER	0	-0.026	-0.001	12.822	0.021	0.021	0.000	0.000	0.000	0.000
326	A	6240	ASN	0	-0.019	-0.001	14.670	0.029	0.029	0.000	0.000	0.000	0.000
327	A	6241	TYR	0	-0.088	-0.045	15.040	0.036	0.036	0.000	0.000	0.000	0.000
328	A	6242	SER	0	0.062	0.024	18.332	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	6243	SER	0	-0.056	-0.072	20.992	0.035	0.035	0.000	0.000	0.000	0.000
330	A	6244	LEU	0	-0.018	0.004	22.402	0.027	0.027	0.000	0.000	0.000	0.000
331	A	6245	ARG	1	0.806	0.894	21.396	0.192	0.192	0.000	0.000	0.000	0.000
332	A	6246	LYS	1	0.813	0.916	26.595	0.177	0.177	0.000	0.000	0.000	0.000
333	A	6247	HIS	0	-0.025	0.003	28.451	0.024	0.024	0.000	0.000	0.000	0.000
334	A	6248	ARG	1	0.813	0.896	23.529	0.226	0.226	0.000	0.000	0.000	0.000
335	A	6249	PRO	0	0.024	-0.006	30.585	0.005	0.005	0.000	0.000	0.000	0.000
336	A	6250	GLN	0	-0.012	-0.009	32.669	0.002	0.002	0.000	0.000	0.000	0.000
337	A	6251	GLU	-1	-0.826	-0.867	25.413	-0.174	-0.174	0.000	0.000	0.000	0.000
338	A	6252	TYR	0	0.019	-0.025	23.796	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	6253	SER	0	-0.023	-0.014	28.776	0.008	0.008	0.000	0.000	0.000	0.000
340	A	6254	ILE	0	-0.065	-0.019	28.388	0.005	0.005	0.000	0.000	0.000	0.000
341	A	6255	ARG	1	0.937	0.965	32.527	0.065	0.065	0.000	0.000	0.000	0.000
342	A	6256	ASP	-1	-0.817	-0.890	35.090	-0.104	-0.104	0.000	0.000	0.000	0.000
343	A	6257	ALA	0	0.025	0.017	36.684	0.006	0.006	0.000	0.000	0.000	0.000
344	A	6258	PHE	0	-0.021	-0.021	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	6259	TRP	0	0.086	0.038	32.311	0.005	0.005	0.000	0.000	0.000	0.000
346	A	6260	ASP	-1	-0.781	-0.839	39.115	-0.037	-0.037	0.000	0.000	0.000	0.000
347	A	6261	ARG	1	0.942	0.950	41.148	0.044	0.044	0.000	0.000	0.000	0.000
348	A	6262	SER	0	-0.067	-0.050	43.253	0.001	0.001	0.000	0.000	0.000	0.000
349	A	6263	GLU	-1	-0.791	-0.909	37.312	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	6264	ALA	0	0.043	0.025	39.248	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	6265	GLN	0	-0.075	-0.023	40.932	0.002	0.002	0.000	0.000	0.000	0.000
352	A	6266	PRO	0	-0.028	-0.011	41.689	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	6267	ARG	1	0.851	0.914	34.281	0.055	0.055	0.000	0.000	0.000	0.000
354	A	6268	PHE	0	-0.018	-0.020	40.173	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	6269	ILE	0	-0.004	0.007	35.192	0.002	0.002	0.000	0.000	0.000	0.000
356	A	6270	VAL	0	0.016	0.012	38.356	0.004	0.004	0.000	0.000	0.000	0.000
357	A	6271	LYS	1	0.868	0.904	40.761	0.008	0.008	0.000	0.000	0.000	0.000
358	A	6272	PRO	0	-0.017	-0.011	44.352	0.002	0.002	0.000	0.000	0.000	0.000
359	A	6273	TYR	0	0.003	0.015	46.018	0.001	0.001	0.000	0.000	0.000	0.000
360	A	6274	GLY	0	0.045	0.009	48.209	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	6275	THR	0	-0.084	-0.059	51.316	0.001	0.001	0.000	0.000	0.000	0.000
362	A	6276	GLU	-1	-0.805	-0.874	53.845	0.008	0.008	0.000	0.000	0.000	0.000
363	A	6277	VAL	0	-0.044	-0.027	56.372	0.000	0.000	0.000	0.000	0.000	0.000
364	A	6278	GLY	0	0.053	0.043	58.834	0.000	0.000	0.000	0.000	0.000	0.000
365	A	6279	GLU	-1	-0.806	-0.899	62.251	0.000	0.000	0.000	0.000	0.000	0.000
366	A	6280	GLY	0	-0.035	-0.015	64.433	0.001	0.001	0.000	0.000	0.000	0.000
367	A	6281	GLN	0	-0.001	0.009	57.986	0.000	0.000	0.000	0.000	0.000	0.000
368	A	6282	SER	0	-0.005	0.005	57.282	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	6283	ALA	0	0.022	0.006	55.448	0.001	0.001	0.000	0.000	0.000	0.000
370	A	6284	ASN	0	0.006	0.000	50.546	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	6285	PHE	0	0.021	0.037	49.781	0.001	0.001	0.000	0.000	0.000	0.000
372	A	6286	TYR	0	0.009	0.003	44.541	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	6287	CYS	0	-0.058	-0.018	43.671	0.001	0.001	0.000	0.000	0.000	0.000
374	A	6288	ARG	1	0.862	0.914	33.659	0.032	0.032	0.000	0.000	0.000	0.000
375	A	6289	VAL	0	-0.038	-0.017	40.792	0.001	0.001	0.000	0.000	0.000	0.000
376	A	6290	ILE	0	0.019	0.021	35.088	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	6291	ALA	0	-0.009	-0.016	38.800	0.004	0.004	0.000	0.000	0.000	0.000
378	A	6292	SER	0	0.046	0.048	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	6293	SER	0	-0.044	-0.025	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	6294	PRO	0	0.016	-0.014	41.660	0.004	0.004	0.000	0.000	0.000	0.000
381	A	6295	PRO	0	0.010	0.009	42.210	0.002	0.002	0.000	0.000	0.000	0.000
382	A	6296	VAL	0	-0.048	-0.003	45.421	0.000	0.000	0.000	0.000	0.000	0.000
383	A	6297	VAL	0	0.000	-0.009	46.031	0.001	0.001	0.000	0.000	0.000	0.000
384	A	6298	THR	0	-0.046	-0.024	49.309	0.000	0.000	0.000	0.000	0.000	0.000
385	A	6299	TRP	0	0.026	0.009	48.303	0.001	0.001	0.000	0.000	0.000	0.000
386	A	6300	HIS	0	-0.012	-0.002	54.323	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	6301	LYS	1	0.828	0.914	57.039	0.007	0.007	0.000	0.000	0.000	0.000
388	A	6302	ASP	-1	-0.845	-0.908	59.810	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	6303	ASP	-1	-0.850	-0.904	60.126	-0.016	-0.016	0.000	0.000	0.000	0.000
390	A	6304	ARG	1	0.927	0.972	61.490	0.012	0.012	0.000	0.000	0.000	0.000
391	A	6305	GLU	-1	-0.772	-0.893	55.758	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	6306	LEU	0	-0.028	0.002	57.872	0.001	0.001	0.000	0.000	0.000	0.000
393	A	6307	LYS	1	0.959	0.984	57.763	0.023	0.023	0.000	0.000	0.000	0.000
394	A	6308	GLN	0	0.036	0.009	54.608	0.001	0.001	0.000	0.000	0.000	0.000
395	A	6309	SER	0	-0.046	-0.027	57.823	0.000	0.000	0.000	0.000	0.000	0.000
396	A	6310	VAL	0	0.042	0.009	59.906	0.000	0.000	0.000	0.000	0.000	0.000
397	A	6311	LYS	1	0.788	0.884	61.450	0.008	0.008	0.000	0.000	0.000	0.000
398	A	6312	TYR	0	0.044	0.015	57.800	0.001	0.001	0.000	0.000	0.000	0.000
399	A	6313	MET	0	-0.003	0.012	53.892	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	6314	LYS	1	0.826	0.908	51.259	0.022	0.022	0.000	0.000	0.000	0.000
401	A	6315	ARG	1	0.828	0.905	46.424	0.015	0.015	0.000	0.000	0.000	0.000
402	A	6316	TYR	0	0.030	0.001	46.008	0.001	0.001	0.000	0.000	0.000	0.000
403	A	6317	ASN	0	0.002	0.018	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	6318	GLY	0	0.055	0.027	39.331	0.000	0.000	0.000	0.000	0.000	0.000
405	A	6319	ASN	0	0.018	0.005	35.430	0.002	0.002	0.000	0.000	0.000	0.000
406	A	6320	ASP	-1	-0.830	-0.893	38.922	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	6321	TYR	0	-0.061	-0.041	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	6322	GLY	0	0.029	-0.007	45.192	0.003	0.003	0.000	0.000	0.000	0.000
409	A	6323	LEU	0	-0.084	-0.024	48.115	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	6324	THR	0	-0.005	-0.016	51.803	0.001	0.001	0.000	0.000	0.000	0.000
411	A	6325	ILE	0	0.008	0.006	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	6326	ASN	0	0.002	-0.015	57.961	0.001	0.001	0.000	0.000	0.000	0.000
413	A	6327	ARG	1	0.820	0.899	59.826	0.003	0.003	0.000	0.000	0.000	0.000
414	A	6328	VAL	0	0.024	0.033	59.792	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	6329	LYN	0	0.036	0.036	62.876	0.001	0.001	0.000	0.000	0.000	0.000
416	A	6330	GLY	0	0.023	0.002	65.170	0.000	0.000	0.000	0.000	0.000	0.000
417	A	6331	ASP	-1	-0.872	-0.945	66.177	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	6332	ASP	-1	-0.810	-0.895	62.186	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	6333	LYS	1	0.795	0.919	61.576	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	6334	GLY	0	0.017	-0.008	60.475	0.000	0.000	0.000	0.000	0.000	0.000
421	A	6335	GLU	-1	-0.908	-0.952	57.156	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	6336	TYR	0	-0.074	-0.060	55.243	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	6337	THR	0	0.051	0.011	54.153	0.000	0.000	0.000	0.000	0.000	0.000
424	A	6338	VAL	0	-0.039	-0.009	48.738	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	6339	ARG	1	0.777	0.855	50.810	0.019	0.019	0.000	0.000	0.000	0.000
426	A	6340	ALA	0	0.039	0.017	46.073	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	6341	LYS	1	0.930	0.968	48.220	0.032	0.032	0.000	0.000	0.000	0.000
428	A	6342	ASN	0	0.068	0.023	43.192	0.001	0.001	0.000	0.000	0.000	0.000
429	A	6343	SER	0	-0.034	-0.029	46.310	0.001	0.001	0.000	0.000	0.000	0.000
430	A	6344	TYR	0	-0.029	-0.018	42.053	0.000	0.000	0.000	0.000	0.000	0.000
431	A	6345	GLY	0	0.006	0.008	46.946	0.002	0.002	0.000	0.000	0.000	0.000
432	A	6346	THR	0	-0.088	-0.064	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	6347	LYS	1	0.880	0.956	43.835	0.033	0.033	0.000	0.000	0.000	0.000
434	A	6348	GLU	-1	-0.846	-0.927	48.342	-0.019	-0.019	0.000	0.000	0.000	0.000
435	A	6349	GLU	-1	-0.811	-0.874	45.628	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	6350	ILE	0	0.005	-0.001	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	6351	VAL	0	0.000	0.012	51.749	0.002	0.002	0.000	0.000	0.000	0.000
438	A	6352	PHE	0	0.012	0.017	53.753	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	6353	LEU	0	-0.023	-0.003	55.950	0.001	0.001	0.000	0.000	0.000	0.000
440	A	6354	ASN	0	0.030	-0.010	57.189	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	6355	VAL	0	-0.004	-0.010	59.141	0.001	0.001	0.000	0.000	0.000	0.000
442	A	6356	THR	0	0.030	0.034	61.075	0.000	0.000	0.000	0.000	0.000	0.000
443	A	6357	ARG	1	0.836	0.890	63.567	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	6358	HIS	0	-0.005	-0.025	67.035	0.001	0.001	0.000	0.000	0.000	0.000
445	A	6359	SER	0	-0.052	-0.022	69.109	0.000	0.000	0.000	0.000	0.000	0.000
446	A	6360	GLU	-1	-0.927	-0.956	68.758	0.009	0.009	0.000	0.000	0.000	0.000
447	A	6361	PRO	0	-0.029	0.000	72.026	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5915:TYR)