FMO DATABASE

FMODB ID: 4LNYN

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	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	447
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8405445.441789
FMO2-HF: Nuclear repulsion	8224231.938476
FMO2-HF: Total energy	-181213.503314
FMO2-MP2: Total energy	-181741.181966

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.
-47.413	-54.615	54.188	-19.542	-27.448	-0.085

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 : -0.050 / q_NPA : -0.073

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	-0.116	-0.068	3.754	-1.908	0.013	0.003	-0.764	-1.160	0.003
4	A	5918	TYR	0	-0.036	0.000	1.881	-0.184	-5.300	17.613	-5.637	-6.861	-0.002
5	A	5919	VAL	0	0.003	0.024	4.965	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	5920	PHE	0	-0.025	-0.026	7.187	0.149	0.149	0.000	0.000	0.000	0.000
7	A	5921	ASP	-1	-0.845	-0.930	11.072	0.053	0.053	0.000	0.000	0.000	0.000
8	A	5922	ILE	0	0.072	0.030	12.022	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	5923	TRP	0	0.004	0.022	15.140	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	5924	LYS	1	0.873	0.955	17.490	-0.226	-0.226	0.000	0.000	0.000	0.000
11	A	5925	GLN	0	-0.093	-0.051	15.128	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	5926	TYR	0	-0.018	-0.017	15.749	0.004	0.004	0.000	0.000	0.000	0.000
13	A	5927	TYR	0	-0.030	-0.004	20.279	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	5928	PRO	0	0.054	0.038	19.532	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	5929	GLN	0	-0.033	-0.031	21.199	0.028	0.028	0.000	0.000	0.000	0.000
16	A	5930	PRO	0	-0.046	-0.025	22.535	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	5931	VAL	0	0.001	0.006	20.532	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	5932	GLU	-1	-0.934	-0.952	23.450	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	5933	ILE	0	-0.057	-0.044	23.868	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	5934	LYS	1	0.834	0.921	20.541	0.376	0.376	0.000	0.000	0.000	0.000
21	A	5935	HIS	0	0.002	-0.017	24.031	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	5936	ASP	-1	-0.918	-0.935	22.983	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	5937	HIS	0	0.078	0.030	19.551	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	5938	VAL	0	0.066	0.026	16.557	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	5939	LEU	0	0.006	-0.009	15.305	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	5940	ASP	-1	-1.019	-0.993	17.695	-0.467	-0.467	0.000	0.000	0.000	0.000
27	A	5941	HIS	0	-0.026	-0.027	18.086	0.083	0.083	0.000	0.000	0.000	0.000
28	A	5942	TYR	0	-0.048	-0.018	12.902	0.037	0.037	0.000	0.000	0.000	0.000
29	A	5943	ASP	-1	-0.876	-0.929	11.686	-0.842	-0.842	0.000	0.000	0.000	0.000
30	A	5944	ILE	0	-0.014	-0.025	9.966	-0.275	-0.275	0.000	0.000	0.000	0.000
31	A	5945	HIS	0	-0.061	-0.016	6.157	-0.317	-0.317	0.000	0.000	0.000	0.000
32	A	5946	GLU	-1	-0.783	-0.880	1.643	-38.362	-45.301	21.722	-8.411	-6.373	-0.087
33	A	5947	GLU	-1	-0.957	-0.976	5.111	-1.821	-1.771	-0.001	-0.006	-0.042	0.000
34	A	5948	LEU	0	-0.029	-0.007	2.763	-3.200	-1.452	0.582	-0.618	-1.713	0.002
35	A	5949	GLY	0	0.013	-0.003	5.510	0.696	0.696	0.000	0.000	0.000	0.000
36	A	5950	THR	0	0.006	-0.001	9.191	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	5951	GLY	0	0.022	-0.013	12.394	0.094	0.094	0.000	0.000	0.000	0.000
38	A	5952	ALA	0	-0.013	-0.036	15.676	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	5953	PHE	0	-0.096	-0.055	18.013	0.036	0.036	0.000	0.000	0.000	0.000
40	A	5954	GLY	0	0.037	0.027	16.159	0.003	0.003	0.000	0.000	0.000	0.000
41	A	5955	VAL	0	0.010	0.008	10.164	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	5956	VAL	0	0.049	0.030	8.471	0.098	0.098	0.000	0.000	0.000	0.000
43	A	5957	HIS	1	0.865	0.928	6.820	2.069	2.069	0.000	0.000	0.000	0.000
44	A	5958	ARG	1	0.903	0.960	2.721	5.652	6.637	0.165	-0.250	-0.900	0.000
45	A	5959	VAL	0	-0.019	-0.018	5.787	0.131	0.131	0.000	0.000	0.000	0.000
46	A	5960	THR	0	0.006	-0.010	8.403	0.074	0.074	0.000	0.000	0.000	0.000
47	A	5961	GLU	-1	-0.858	-0.930	10.750	-0.313	-0.313	0.000	0.000	0.000	0.000
48	A	5962	ARG	1	0.964	0.980	13.988	0.619	0.619	0.000	0.000	0.000	0.000
49	A	5963	ALA	0	-0.042	-0.014	16.426	0.042	0.042	0.000	0.000	0.000	0.000
50	A	5964	THR	0	-0.064	-0.038	15.096	0.043	0.043	0.000	0.000	0.000	0.000
51	A	5965	GLY	0	0.008	0.013	13.620	0.064	0.064	0.000	0.000	0.000	0.000
52	A	5966	ASN	0	-0.033	-0.024	11.148	0.104	0.104	0.000	0.000	0.000	0.000
53	A	5967	ASN	0	-0.025	-0.006	6.143	-0.729	-0.729	0.000	0.000	0.000	0.000
54	A	5968	PHE	0	-0.020	0.008	8.269	0.268	0.268	0.000	0.000	0.000	0.000
55	A	5969	ALA	0	0.002	-0.008	7.894	-0.459	-0.459	0.000	0.000	0.000	0.000
56	A	5970	ALA	0	0.002	0.016	9.362	0.230	0.230	0.000	0.000	0.000	0.000
57	A	5971	LYS	1	0.854	0.937	11.225	0.224	0.224	0.000	0.000	0.000	0.000
58	A	5972	PHE	0	-0.041	-0.041	12.221	0.012	0.012	0.000	0.000	0.000	0.000
59	A	5973	VAL	0	-0.037	-0.012	15.462	0.030	0.030	0.000	0.000	0.000	0.000
60	A	5974	MET	0	0.013	0.009	17.690	0.018	0.018	0.000	0.000	0.000	0.000
61	A	5975	THR	0	-0.065	-0.043	21.014	0.026	0.026	0.000	0.000	0.000	0.000
62	A	5976	PRO	0	-0.027	-0.002	24.486	0.000	0.000	0.000	0.000	0.000	0.000
63	A	5977	HIS	0	0.026	0.029	27.572	0.007	0.007	0.000	0.000	0.000	0.000
64	A	5978	GLU	-1	-0.791	-0.896	29.737	-0.223	-0.223	0.000	0.000	0.000	0.000
65	A	5979	SER	0	0.035	-0.010	30.543	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	5980	ASP	-1	-0.895	-0.937	26.489	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	5981	LYS	1	0.930	0.960	26.144	0.302	0.302	0.000	0.000	0.000	0.000
68	A	5982	GLU	-1	-0.933	-0.956	27.327	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	5983	THR	0	-0.119	-0.069	28.026	0.007	0.007	0.000	0.000	0.000	0.000
70	A	5984	VAL	0	0.098	0.056	23.063	0.008	0.008	0.000	0.000	0.000	0.000
71	A	5985	ARG	1	0.883	0.935	25.007	0.233	0.233	0.000	0.000	0.000	0.000
72	A	5986	LYS	1	0.917	0.971	26.430	0.160	0.160	0.000	0.000	0.000	0.000
73	A	5987	GLU	-1	-0.748	-0.828	20.698	-0.292	-0.292	0.000	0.000	0.000	0.000
74	A	5988	ILE	0	0.061	0.026	22.045	0.013	0.013	0.000	0.000	0.000	0.000
75	A	5989	GLN	0	-0.040	-0.013	23.553	0.013	0.013	0.000	0.000	0.000	0.000
76	A	5990	THR	0	-0.053	-0.048	24.460	0.020	0.020	0.000	0.000	0.000	0.000
77	A	5991	MET	0	0.009	0.004	17.829	0.009	0.009	0.000	0.000	0.000	0.000
78	A	5992	SER	0	-0.042	-0.015	22.114	0.019	0.019	0.000	0.000	0.000	0.000
79	A	5993	VAL	0	-0.048	-0.038	23.530	0.016	0.016	0.000	0.000	0.000	0.000
80	A	5994	LEU	0	-0.001	-0.008	23.077	0.018	0.018	0.000	0.000	0.000	0.000
81	A	5995	ARG	1	0.896	0.979	21.131	0.132	0.132	0.000	0.000	0.000	0.000
82	A	5996	HIS	0	0.051	0.013	20.303	0.019	0.019	0.000	0.000	0.000	0.000
83	A	5997	PRO	0	-0.007	-0.015	17.838	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	5998	THR	0	0.039	0.021	17.506	0.013	0.013	0.000	0.000	0.000	0.000
85	A	5999	LEU	0	-0.071	-0.036	17.842	0.003	0.003	0.000	0.000	0.000	0.000
86	A	6000	VAL	0	0.002	0.044	12.599	0.003	0.003	0.000	0.000	0.000	0.000
87	A	6001	ASN	0	-0.024	-0.015	14.709	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	6002	LEU	0	0.015	0.003	14.809	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	6003	HIS	0	-0.062	-0.036	15.282	0.090	0.090	0.000	0.000	0.000	0.000
90	A	6004	ASP	-1	-0.770	-0.898	16.897	-0.343	-0.343	0.000	0.000	0.000	0.000
91	A	6005	ALA	0	-0.033	-0.016	17.794	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	6006	PHE	0	-0.004	0.008	17.603	0.010	0.010	0.000	0.000	0.000	0.000
93	A	6007	GLU	-1	-0.893	-0.976	21.447	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	6008	ASP	-1	-0.891	-0.936	22.089	-0.475	-0.475	0.000	0.000	0.000	0.000
95	A	6009	ASP	-1	-0.974	-0.996	24.089	-0.294	-0.294	0.000	0.000	0.000	0.000
96	A	6010	ASN	0	-0.099	-0.054	25.348	0.002	0.002	0.000	0.000	0.000	0.000
97	A	6011	GLU	-1	-0.879	-0.956	17.907	-0.747	-0.747	0.000	0.000	0.000	0.000
98	A	6012	MET	0	-0.045	-0.001	20.144	0.041	0.041	0.000	0.000	0.000	0.000
99	A	6013	VAL	0	0.029	0.036	15.443	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	6014	MET	0	-0.019	0.001	16.809	0.051	0.051	0.000	0.000	0.000	0.000
101	A	6015	ILE	0	-0.015	-0.022	12.647	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	6016	TYR	0	0.007	0.004	11.901	0.081	0.081	0.000	0.000	0.000	0.000
103	A	6017	GLU	-1	-0.803	-0.896	10.796	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	6018	PHE	0	-0.023	-0.024	2.565	-1.802	-0.242	0.606	-0.541	-1.626	0.003
105	A	6019	MET	0	-0.023	-0.021	6.535	0.085	0.085	0.000	0.000	0.000	0.000
106	A	6020	SER	0	0.023	0.019	2.895	-0.485	0.132	0.182	-0.225	-0.575	0.000
107	A	6021	GLY	0	-0.011	-0.001	4.463	-0.225	-0.103	-0.001	-0.008	-0.114	0.000
108	A	6022	GLY	0	0.006	-0.020	7.603	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	6023	GLU	-1	-0.897	-0.956	9.710	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	6024	LEU	0	0.037	0.005	13.234	0.027	0.027	0.000	0.000	0.000	0.000
111	A	6025	PHE	0	0.010	0.000	16.016	0.028	0.028	0.000	0.000	0.000	0.000
112	A	6026	GLU	-1	-0.902	-0.952	10.517	0.135	0.135	0.000	0.000	0.000	0.000
113	A	6027	LYS	1	0.918	0.989	12.485	-0.272	-0.272	0.000	0.000	0.000	0.000
114	A	6028	VAL	0	-0.022	-0.016	14.039	0.031	0.031	0.000	0.000	0.000	0.000
115	A	6029	ALA	0	-0.082	-0.044	16.795	0.008	0.008	0.000	0.000	0.000	0.000
116	A	6030	ASP	-1	-0.884	-0.935	12.989	0.501	0.501	0.000	0.000	0.000	0.000
117	A	6031	GLU	-1	-0.995	-0.996	15.937	0.229	0.229	0.000	0.000	0.000	0.000
118	A	6032	HIS	0	-0.092	-0.049	15.070	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	6033	ASN	0	-0.034	-0.026	15.303	0.055	0.055	0.000	0.000	0.000	0.000
120	A	6034	LYS	1	0.874	0.940	17.400	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	6035	MET	0	0.021	0.048	20.246	0.002	0.002	0.000	0.000	0.000	0.000
122	A	6036	SER	0	0.076	0.019	21.916	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	6037	GLU	-1	-0.754	-0.904	24.738	0.098	0.098	0.000	0.000	0.000	0.000
124	A	6038	ASP	-1	-0.860	-0.948	26.088	0.142	0.142	0.000	0.000	0.000	0.000
125	A	6039	GLU	-1	-0.848	-0.918	20.736	0.237	0.237	0.000	0.000	0.000	0.000
126	A	6040	ALA	0	0.072	0.011	22.271	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	6041	VAL	0	-0.007	0.001	23.355	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	6042	GLU	-1	-0.893	-0.949	21.227	0.153	0.153	0.000	0.000	0.000	0.000
129	A	6043	TYR	0	-0.043	-0.011	18.216	0.009	0.009	0.000	0.000	0.000	0.000
130	A	6044	MET	0	0.050	-0.004	20.933	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	6045	ARG	1	0.855	0.946	23.716	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	6046	GLN	0	-0.071	-0.046	17.949	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	6047	VAL	0	0.024	0.008	20.867	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	6048	CYS	0	-0.023	-0.028	22.228	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	6049	LYS	1	1.004	0.981	23.559	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	6050	GLY	0	0.067	0.038	22.464	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	6051	LEU	0	0.021	0.017	23.342	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	6052	CYS	0	-0.088	-0.046	26.155	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	6053	HIS	0	0.039	0.041	23.858	0.001	0.001	0.000	0.000	0.000	0.000
140	A	6054	MET	0	0.025	0.026	23.206	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	6055	HIS	1	0.766	0.873	27.258	0.025	0.025	0.000	0.000	0.000	0.000
142	A	6056	GLU	-1	-0.893	-0.928	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	6057	ASN	0	-0.038	-0.036	28.040	0.001	0.001	0.000	0.000	0.000	0.000
144	A	6058	ASN	0	-0.044	-0.022	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	6059	TYR	0	-0.001	0.001	28.565	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	6060	VAL	0	-0.049	-0.028	29.546	0.009	0.009	0.000	0.000	0.000	0.000
147	A	6061	HIS	0	0.065	0.014	21.653	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	6062	LEU	0	-0.010	-0.017	26.552	0.008	0.008	0.000	0.000	0.000	0.000
149	A	6063	ASP	-1	-0.860	-0.931	23.148	-0.113	-0.113	0.000	0.000	0.000	0.000
150	A	6064	LEU	0	-0.018	0.004	21.795	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	6065	LYS	1	0.854	0.922	20.952	0.130	0.130	0.000	0.000	0.000	0.000
152	A	6066	PRO	0	-0.015	-0.006	19.487	0.001	0.001	0.000	0.000	0.000	0.000
153	A	6067	GLU	-1	-0.777	-0.908	16.658	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	6068	ASN	0	-0.027	-0.028	15.821	0.005	0.005	0.000	0.000	0.000	0.000
155	A	6069	ILE	0	-0.012	-0.003	16.297	0.002	0.002	0.000	0.000	0.000	0.000
156	A	6070	MET	0	0.030	0.041	9.809	0.025	0.025	0.000	0.000	0.000	0.000
157	A	6071	PHE	0	-0.003	-0.002	11.062	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	6072	THR	0	0.052	0.034	9.178	0.028	0.028	0.000	0.000	0.000	0.000
159	A	6073	THR	0	-0.005	-0.007	6.550	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	6074	LYS	1	0.966	0.964	5.947	-0.344	-0.344	0.000	0.000	0.000	0.000
161	A	6075	ARG	1	0.891	0.941	8.065	-1.482	-1.482	0.000	0.000	0.000	0.000
162	A	6076	SER	0	-0.028	0.033	10.377	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	6077	ASN	0	0.015	-0.025	12.625	0.015	0.015	0.000	0.000	0.000	0.000
164	A	6078	GLU	-1	-0.905	-0.962	13.699	0.141	0.141	0.000	0.000	0.000	0.000
165	A	6079	LEU	0	-0.084	0.009	13.321	0.005	0.005	0.000	0.000	0.000	0.000
166	A	6080	LYS	1	0.875	0.946	13.650	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	6081	LEU	0	-0.077	-0.041	15.710	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	6082	ILE	0	0.031	-0.017	12.504	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	6083	ASP	-1	-0.865	-0.944	15.485	-0.294	-0.294	0.000	0.000	0.000	0.000
170	A	6084	PHE	0	0.022	-0.006	18.146	0.030	0.030	0.000	0.000	0.000	0.000
171	A	6085	GLY	0	0.013	0.015	21.503	0.006	0.006	0.000	0.000	0.000	0.000
172	A	6086	LEU	0	-0.086	-0.047	23.470	0.003	0.003	0.000	0.000	0.000	0.000
173	A	6087	THR	0	-0.010	0.043	24.056	0.011	0.011	0.000	0.000	0.000	0.000
174	A	6088	ALA	0	-0.016	-0.004	27.099	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	6089	HIS	0	0.024	0.005	29.988	0.012	0.012	0.000	0.000	0.000	0.000
176	A	6090	LEU	0	0.012	-0.002	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	6091	ASP	-1	-0.916	-0.987	35.498	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	6092	PRO	0	-0.040	-0.015	38.499	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	6093	LYS	1	0.885	0.966	40.937	0.067	0.067	0.000	0.000	0.000	0.000
180	A	6094	GLN	0	-0.058	-0.005	35.258	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	6095	SER	0	-0.013	0.008	38.667	0.004	0.004	0.000	0.000	0.000	0.000
182	A	6096	VAL	0	0.034	-0.003	32.659	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	6097	LYS	1	0.877	0.948	32.627	0.128	0.128	0.000	0.000	0.000	0.000
184	A	6098	VAL	0	0.048	0.013	31.235	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	6099	THR	0	0.014	-0.011	27.649	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	6100	THR	0	0.010	0.011	30.571	0.006	0.006	0.000	0.000	0.000	0.000
187	A	6101	GLY	0	0.000	0.014	27.689	0.006	0.006	0.000	0.000	0.000	0.000
188	A	6102	THR	0	0.020	0.034	24.592	0.001	0.001	0.000	0.000	0.000	0.000
189	A	6103	ALA	0	0.098	0.044	27.768	0.005	0.005	0.000	0.000	0.000	0.000
190	A	6104	GLU	-1	-0.949	-0.985	26.911	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	6105	PHE	0	-0.027	-0.042	24.225	0.008	0.008	0.000	0.000	0.000	0.000
192	A	6106	ALA	0	-0.051	0.001	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	6107	ALA	0	0.038	0.011	31.564	0.007	0.007	0.000	0.000	0.000	0.000
194	A	6108	PRO	0	0.047	0.007	34.078	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	6109	GLU	-1	-0.738	-0.907	37.035	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	6110	VAL	0	0.048	0.018	34.052	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	6111	ALA	0	-0.013	0.015	36.952	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	6112	GLU	-1	-1.010	-1.031	38.219	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	6113	GLY	0	-0.052	-0.018	40.385	0.000	0.000	0.000	0.000	0.000	0.000
200	A	6114	LYS	1	0.768	0.934	41.372	0.023	0.023	0.000	0.000	0.000	0.000
201	A	6115	PRO	0	-0.028	-0.025	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	6116	VAL	0	0.009	0.016	35.365	0.003	0.003	0.000	0.000	0.000	0.000
203	A	6117	GLY	0	0.047	-0.025	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	6118	TYR	0	-0.030	-0.003	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	6119	TYR	0	0.040	0.011	32.767	0.003	0.003	0.000	0.000	0.000	0.000
206	A	6120	THR	0	0.019	0.008	32.813	0.003	0.003	0.000	0.000	0.000	0.000
207	A	6121	ASP	-1	-0.734	-0.878	28.096	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	6122	MET	0	-0.052	0.009	29.390	0.006	0.006	0.000	0.000	0.000	0.000
209	A	6123	TRP	0	0.000	0.014	30.768	0.009	0.009	0.000	0.000	0.000	0.000
210	A	6124	SER	0	0.046	0.013	26.967	0.004	0.004	0.000	0.000	0.000	0.000
211	A	6125	VAL	0	-0.024	-0.005	26.931	0.008	0.008	0.000	0.000	0.000	0.000
212	A	6126	GLY	0	0.062	0.025	28.052	0.010	0.010	0.000	0.000	0.000	0.000
213	A	6127	VAL	0	0.040	0.013	27.461	0.010	0.010	0.000	0.000	0.000	0.000
214	A	6128	LEU	0	0.005	0.009	21.819	0.008	0.008	0.000	0.000	0.000	0.000
215	A	6129	SER	0	-0.035	-0.034	25.289	0.013	0.013	0.000	0.000	0.000	0.000
216	A	6130	TYR	0	0.156	0.061	26.925	0.010	0.010	0.000	0.000	0.000	0.000
217	A	6131	ILE	0	-0.054	0.011	24.559	0.008	0.008	0.000	0.000	0.000	0.000
218	A	6132	LEU	0	-0.076	-0.051	21.169	0.011	0.011	0.000	0.000	0.000	0.000
219	A	6133	LEU	0	-0.050	-0.036	24.213	0.014	0.014	0.000	0.000	0.000	0.000
220	A	6134	SER	0	-0.078	-0.047	27.147	0.009	0.009	0.000	0.000	0.000	0.000
221	A	6135	GLY	0	0.003	-0.035	25.422	0.006	0.006	0.000	0.000	0.000	0.000
222	A	6136	LEU	0	-0.078	-0.041	26.354	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	6137	SER	0	0.023	0.014	28.652	0.000	0.000	0.000	0.000	0.000	0.000
224	A	6138	PRO	0	-0.031	-0.044	29.770	0.003	0.003	0.000	0.000	0.000	0.000
225	A	6139	PHE	0	0.009	-0.015	32.303	0.000	0.000	0.000	0.000	0.000	0.000
226	A	6140	GLY	0	-0.039	-0.006	31.963	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	6141	GLY	0	0.080	0.047	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	6142	GLU	-1	-0.984	-0.976	32.246	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	6143	ASN	0	-0.004	-0.043	34.365	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	6144	ASP	-1	-0.933	-0.946	30.406	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	6145	ASP	-1	-0.903	-0.962	33.263	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	6146	GLU	-1	-0.954	-0.993	36.818	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	6147	THR	0	0.023	0.029	31.419	0.002	0.002	0.000	0.000	0.000	0.000
234	A	6148	LEU	0	0.019	-0.007	33.843	0.002	0.002	0.000	0.000	0.000	0.000
235	A	6149	ARG	1	0.807	0.934	36.468	0.027	0.027	0.000	0.000	0.000	0.000
236	A	6150	ASN	0	0.041	0.019	37.094	0.000	0.000	0.000	0.000	0.000	0.000
237	A	6151	VAL	0	0.057	0.038	34.822	0.002	0.002	0.000	0.000	0.000	0.000
238	A	6152	LYS	1	0.858	0.928	37.841	0.037	0.037	0.000	0.000	0.000	0.000
239	A	6153	SER	0	-0.078	-0.044	41.102	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	6154	CYS	0	-0.118	-0.044	39.531	0.003	0.003	0.000	0.000	0.000	0.000
241	A	6155	ASP	-1	-0.856	-0.902	39.960	0.002	0.002	0.000	0.000	0.000	0.000
242	A	6156	TRP	0	-0.004	-0.013	36.081	0.003	0.003	0.000	0.000	0.000	0.000
243	A	6157	ASN	0	-0.062	-0.041	37.622	0.002	0.002	0.000	0.000	0.000	0.000
244	A	6158	MET	0	-0.024	-0.008	37.326	0.001	0.001	0.000	0.000	0.000	0.000
245	A	6159	ASP	-1	-0.908	-0.978	38.187	0.037	0.037	0.000	0.000	0.000	0.000
246	A	6160	ASP	-1	-0.814	-0.880	35.375	0.056	0.056	0.000	0.000	0.000	0.000
247	A	6161	SER	0	0.013	0.017	36.267	0.007	0.007	0.000	0.000	0.000	0.000
248	A	6162	ALA	0	-0.005	-0.009	31.948	0.006	0.006	0.000	0.000	0.000	0.000
249	A	6163	PHE	0	0.010	-0.046	33.261	0.007	0.007	0.000	0.000	0.000	0.000
250	A	6164	SER	0	-0.107	-0.050	35.507	0.001	0.001	0.000	0.000	0.000	0.000
251	A	6165	GLY	0	-0.041	-0.021	34.349	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	6166	ILE	0	-0.026	0.025	32.046	0.006	0.006	0.000	0.000	0.000	0.000
253	A	6167	SER	0	-0.017	0.000	33.455	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	6168	GLU	-1	-0.907	-0.977	35.827	0.049	0.049	0.000	0.000	0.000	0.000
255	A	6169	ASP	-1	-0.914	-0.955	35.258	0.064	0.064	0.000	0.000	0.000	0.000
256	A	6170	GLY	0	0.064	0.023	33.317	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	6171	LYS	1	0.966	0.989	33.943	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	6172	ASP	-1	-0.854	-0.925	36.464	0.033	0.033	0.000	0.000	0.000	0.000
259	A	6173	PHE	0	0.037	-0.002	30.152	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	6174	ILE	0	-0.016	0.000	30.250	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	6175	ARG	1	0.868	0.940	33.953	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	6176	LYS	1	0.820	0.906	36.866	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	6177	LEU	0	-0.041	-0.015	31.326	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	6178	LEU	0	-0.066	-0.009	32.472	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	6179	LEU	0	-0.030	0.007	36.298	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	6180	ALA	0	0.058	0.025	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	6181	ASP	-1	-0.932	-0.965	40.955	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	6182	PRO	0	0.042	0.045	39.601	0.003	0.003	0.000	0.000	0.000	0.000
269	A	6183	ASN	0	-0.038	-0.025	40.100	0.001	0.001	0.000	0.000	0.000	0.000
270	A	6184	THR	0	-0.080	-0.063	41.911	0.003	0.003	0.000	0.000	0.000	0.000
271	A	6185	ARG	1	0.772	0.896	35.777	0.018	0.018	0.000	0.000	0.000	0.000
272	A	6186	MET	0	-0.005	0.045	34.054	0.000	0.000	0.000	0.000	0.000	0.000
273	A	6187	THR	0	0.043	0.033	35.387	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	6188	ILE	0	0.026	0.006	27.786	0.004	0.004	0.000	0.000	0.000	0.000
275	A	6189	HIS	0	-0.044	-0.025	32.128	0.005	0.005	0.000	0.000	0.000	0.000
276	A	6190	GLN	0	0.054	0.020	34.031	0.004	0.004	0.000	0.000	0.000	0.000
277	A	6191	ALA	0	0.038	-0.020	31.660	0.004	0.004	0.000	0.000	0.000	0.000
278	A	6192	LEU	0	-0.061	-0.048	28.222	0.007	0.007	0.000	0.000	0.000	0.000
279	A	6193	GLU	-1	-1.009	-0.992	31.928	0.031	0.031	0.000	0.000	0.000	0.000
280	A	6194	HIS	0	-0.001	0.020	33.965	0.005	0.005	0.000	0.000	0.000	0.000
281	A	6195	PRO	0	0.029	-0.011	34.049	0.005	0.005	0.000	0.000	0.000	0.000
282	A	6196	TRP	0	0.034	0.032	27.286	0.005	0.005	0.000	0.000	0.000	0.000
283	A	6197	LEU	0	-0.018	-0.004	27.630	0.010	0.010	0.000	0.000	0.000	0.000
284	A	6198	THR	0	-0.093	-0.008	30.360	0.007	0.007	0.000	0.000	0.000	0.000
285	A	6199	PRO	0	0.013	-0.012	30.718	0.001	0.001	0.000	0.000	0.000	0.000
286	A	6200	GLY	0	0.017	0.008	32.780	0.001	0.001	0.000	0.000	0.000	0.000
287	A	6201	ASN	0	-0.067	-0.026	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	6202	ALA	0	0.033	0.018	32.837	0.003	0.003	0.000	0.000	0.000	0.000
289	A	6203	PRO	0	-0.052	-0.035	34.148	0.004	0.004	0.000	0.000	0.000	0.000
290	A	6204	GLY	0	0.039	0.025	33.610	0.006	0.006	0.000	0.000	0.000	0.000
291	A	6205	ARG	1	0.895	0.959	30.850	-0.109	-0.109	0.000	0.000	0.000	0.000
292	A	6206	ASP	-1	-0.890	-0.943	28.596	0.160	0.160	0.000	0.000	0.000	0.000
293	A	6207	SER	0	-0.079	-0.041	28.288	0.013	0.013	0.000	0.000	0.000	0.000
294	A	6208	GLN	0	-0.026	-0.007	24.230	0.007	0.007	0.000	0.000	0.000	0.000
295	A	6209	ILE	0	0.011	0.014	24.725	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	6210	PRO	0	-0.038	-0.023	24.510	0.016	0.016	0.000	0.000	0.000	0.000
297	A	6211	SER	0	0.077	0.046	20.353	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	6212	SER	0	0.039	0.018	21.630	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	6213	ARG	1	0.874	0.935	24.200	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	6214	TYR	0	0.032	0.040	21.925	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	6215	THR	0	-0.030	-0.027	20.902	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	6216	LYS	1	1.040	1.042	22.187	-0.040	-0.040	0.000	0.000	0.000	0.000
303	A	6217	ILE	0	-0.014	-0.008	22.108	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	6218	ARG	1	0.892	0.954	14.783	-0.186	-0.186	0.000	0.000	0.000	0.000
305	A	6219	ASP	-1	-0.888	-0.950	18.714	0.049	0.049	0.000	0.000	0.000	0.000
306	A	6220	SER	0	-0.030	-0.025	20.811	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	6221	ILE	0	-0.040	-0.019	17.061	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	6222	LYN	0	0.024	0.022	14.869	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	6223	THR	0	-0.017	-0.016	17.517	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	6224	LYS	1	0.925	0.997	19.878	0.038	0.038	0.000	0.000	0.000	0.000
311	A	6225	TYR	0	-0.039	-0.040	15.762	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	6226	ASP	-1	-0.884	-0.939	16.857	-0.152	-0.152	0.000	0.000	0.000	0.000
313	A	6227	ALA	0	-0.053	-0.010	18.065	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	6228	TRP	0	-0.083	-0.038	14.778	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	6229	PRO	0	-0.034	-0.017	11.428	0.039	0.039	0.000	0.000	0.000	0.000
316	A	6230	GLU	-1	-0.941	-0.966	9.331	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	6231	PRO	0	-0.065	-0.022	7.545	-0.088	-0.088	0.000	0.000	0.000	0.000
318	A	6232	LEU	0	-0.012	0.012	3.373	-0.326	0.165	0.012	-0.095	-0.408	0.000
319	A	6233	PRO	0	0.027	0.002	2.267	-1.745	-4.635	13.291	-2.907	-7.494	-0.004
320	A	6234	PRO	0	0.063	0.026	3.986	-0.523	-0.274	0.014	-0.080	-0.182	0.000
321	A	6235	LEU	0	0.035	-0.013	6.902	-0.111	-0.111	0.000	0.000	0.000	0.000
322	A	6236	GLY	0	0.000	0.000	7.582	-0.171	-0.171	0.000	0.000	0.000	0.000
323	A	6237	ARG	1	0.976	1.022	8.874	0.078	0.078	0.000	0.000	0.000	0.000
324	A	6238	ILE	0	0.089	0.032	11.743	0.014	0.014	0.000	0.000	0.000	0.000
325	A	6239	SER	0	-0.054	-0.034	11.988	0.037	0.037	0.000	0.000	0.000	0.000
326	A	6240	ASN	0	0.008	0.029	14.288	0.023	0.023	0.000	0.000	0.000	0.000
327	A	6241	TYR	0	-0.185	-0.035	14.953	0.047	0.047	0.000	0.000	0.000	0.000
328	A	6242	SER	0	0.088	0.005	18.517	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	6243	SER	0	-0.049	-0.061	21.204	0.034	0.034	0.000	0.000	0.000	0.000
330	A	6244	LEU	0	0.002	0.004	23.059	0.025	0.025	0.000	0.000	0.000	0.000
331	A	6245	ARG	1	0.847	0.947	21.091	0.202	0.202	0.000	0.000	0.000	0.000
332	A	6246	LYS	1	0.914	0.938	26.367	0.166	0.166	0.000	0.000	0.000	0.000
333	A	6247	HIS	0	-0.001	0.010	28.203	0.024	0.024	0.000	0.000	0.000	0.000
334	A	6248	ARG	1	0.913	0.967	24.671	0.259	0.259	0.000	0.000	0.000	0.000
335	A	6249	PRO	0	0.002	-0.009	29.918	0.003	0.003	0.000	0.000	0.000	0.000
336	A	6250	GLN	0	-0.006	-0.009	31.951	0.001	0.001	0.000	0.000	0.000	0.000
337	A	6251	GLU	-1	-0.901	-0.948	24.931	-0.205	-0.205	0.000	0.000	0.000	0.000
338	A	6252	TYR	0	0.017	-0.007	21.632	0.001	0.001	0.000	0.000	0.000	0.000
339	A	6253	SER	0	-0.038	-0.007	28.039	0.009	0.009	0.000	0.000	0.000	0.000
340	A	6254	ILE	0	-0.050	-0.015	28.494	0.006	0.006	0.000	0.000	0.000	0.000
341	A	6255	ARG	1	0.941	0.948	32.087	0.075	0.075	0.000	0.000	0.000	0.000
342	A	6256	ASP	-1	-0.904	-0.945	35.557	-0.101	-0.101	0.000	0.000	0.000	0.000
343	A	6257	ALA	0	0.021	0.007	37.104	0.005	0.005	0.000	0.000	0.000	0.000
344	A	6258	PHE	0	-0.032	-0.023	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	6259	TRP	0	0.076	0.059	32.927	0.004	0.004	0.000	0.000	0.000	0.000
346	A	6260	ASP	-1	-0.782	-0.865	39.484	-0.030	-0.030	0.000	0.000	0.000	0.000
347	A	6261	ARG	1	0.922	0.971	41.545	0.039	0.039	0.000	0.000	0.000	0.000
348	A	6262	SER	0	-0.080	-0.070	44.224	0.001	0.001	0.000	0.000	0.000	0.000
349	A	6263	GLU	-1	-0.793	-0.946	38.419	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	6264	ALA	0	-0.018	0.029	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	6265	GLN	0	-0.074	-0.031	41.110	0.003	0.003	0.000	0.000	0.000	0.000
352	A	6266	PRO	0	0.001	-0.009	41.633	0.000	0.000	0.000	0.000	0.000	0.000
353	A	6267	ARG	1	0.833	0.914	33.908	0.030	0.030	0.000	0.000	0.000	0.000
354	A	6268	PHE	0	-0.012	-0.020	40.424	0.000	0.000	0.000	0.000	0.000	0.000
355	A	6269	ILE	0	-0.025	-0.010	35.953	0.001	0.001	0.000	0.000	0.000	0.000
356	A	6270	VAL	0	0.003	0.016	38.820	0.004	0.004	0.000	0.000	0.000	0.000
357	A	6271	LYS	1	0.938	0.957	41.076	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	6272	PRO	0	-0.013	-0.007	44.523	0.002	0.002	0.000	0.000	0.000	0.000
359	A	6273	TYR	0	0.011	0.035	46.780	0.001	0.001	0.000	0.000	0.000	0.000
360	A	6274	GLY	0	0.083	0.020	48.523	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	6275	THR	0	-0.098	-0.090	51.827	0.001	0.001	0.000	0.000	0.000	0.000
362	A	6276	GLU	-1	-0.805	-0.882	54.299	0.019	0.019	0.000	0.000	0.000	0.000
363	A	6277	VAL	0	-0.026	-0.036	56.495	0.001	0.001	0.000	0.000	0.000	0.000
364	A	6278	GLY	0	0.047	0.043	59.111	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	6279	GLU	-1	-0.859	-0.962	62.348	0.010	0.010	0.000	0.000	0.000	0.000
366	A	6280	GLY	0	-0.085	-0.038	64.671	0.001	0.001	0.000	0.000	0.000	0.000
367	A	6281	GLN	0	-0.011	-0.001	58.086	0.000	0.000	0.000	0.000	0.000	0.000
368	A	6282	SER	0	0.000	0.011	57.674	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	6283	ALA	0	-0.004	-0.004	55.116	0.002	0.002	0.000	0.000	0.000	0.000
370	A	6284	ASN	0	0.004	-0.006	50.326	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	6285	PHE	0	0.039	0.030	49.814	0.001	0.001	0.000	0.000	0.000	0.000
372	A	6286	TYR	0	-0.020	-0.005	44.420	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	6287	CYS	0	-0.007	-0.007	43.445	0.000	0.000	0.000	0.000	0.000	0.000
374	A	6288	ARG	1	0.993	0.984	34.213	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	6289	VAL	0	-0.047	-0.018	40.491	0.001	0.001	0.000	0.000	0.000	0.000
376	A	6290	ILE	0	0.008	0.017	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	6291	ALA	0	0.017	-0.025	38.466	0.002	0.002	0.000	0.000	0.000	0.000
378	A	6292	SER	0	0.060	0.053	37.366	0.001	0.001	0.000	0.000	0.000	0.000
379	A	6293	SER	0	-0.058	-0.030	38.561	0.000	0.000	0.000	0.000	0.000	0.000
380	A	6294	PRO	0	0.035	-0.001	42.079	0.003	0.003	0.000	0.000	0.000	0.000
381	A	6295	PRO	0	0.021	0.017	42.526	0.000	0.000	0.000	0.000	0.000	0.000
382	A	6296	VAL	0	-0.034	0.003	45.707	0.001	0.001	0.000	0.000	0.000	0.000
383	A	6297	VAL	0	0.009	-0.012	46.326	0.001	0.001	0.000	0.000	0.000	0.000
384	A	6298	THR	0	-0.069	-0.049	49.361	0.000	0.000	0.000	0.000	0.000	0.000
385	A	6299	TRP	0	0.028	0.020	49.024	0.001	0.001	0.000	0.000	0.000	0.000
386	A	6300	HIS	0	-0.014	-0.016	54.407	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	6301	LYS	1	0.828	0.969	57.306	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	6302	ASP	-1	-0.905	-0.936	59.918	0.001	0.001	0.000	0.000	0.000	0.000
389	A	6303	ASP	-1	-0.927	-0.960	61.178	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	6304	ARG	1	0.911	0.958	61.538	0.004	0.004	0.000	0.000	0.000	0.000
391	A	6305	GLU	-1	-0.901	-0.955	57.360	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	6306	LEU	0	-0.052	-0.017	57.437	0.000	0.000	0.000	0.000	0.000	0.000
393	A	6307	LYS	1	0.942	0.972	57.048	0.014	0.014	0.000	0.000	0.000	0.000
394	A	6308	GLN	0	0.005	-0.026	54.498	0.001	0.001	0.000	0.000	0.000	0.000
395	A	6309	SER	0	-0.030	-0.001	57.966	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	6310	VAL	0	0.041	0.000	59.776	0.000	0.000	0.000	0.000	0.000	0.000
397	A	6311	LYS	1	0.827	0.941	61.323	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	6312	TYR	0	0.014	0.003	57.549	0.001	0.001	0.000	0.000	0.000	0.000
399	A	6313	MET	0	-0.009	0.005	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	6314	LYS	1	0.971	0.986	51.376	0.012	0.012	0.000	0.000	0.000	0.000
401	A	6315	ARG	1	0.875	0.936	47.047	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	6316	TYR	0	0.020	-0.007	46.178	0.000	0.000	0.000	0.000	0.000	0.000
403	A	6317	ASN	0	0.011	0.027	40.572	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	6318	GLY	0	0.078	0.046	38.882	0.001	0.001	0.000	0.000	0.000	0.000
405	A	6319	ASN	0	0.062	0.048	35.815	0.003	0.003	0.000	0.000	0.000	0.000
406	A	6320	ASP	-1	-0.928	-0.940	39.108	0.004	0.004	0.000	0.000	0.000	0.000
407	A	6321	TYR	0	-0.004	0.011	41.788	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	6322	GLY	0	-0.011	-0.039	45.435	0.003	0.003	0.000	0.000	0.000	0.000
409	A	6323	LEU	0	-0.074	-0.034	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	6324	THR	0	-0.037	-0.024	51.689	0.002	0.002	0.000	0.000	0.000	0.000
411	A	6325	ILE	0	0.011	-0.017	54.314	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	6326	ASN	0	-0.030	-0.022	57.969	0.000	0.000	0.000	0.000	0.000	0.000
413	A	6327	ARG	1	0.985	1.001	59.992	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	6328	VAL	0	0.049	0.041	60.549	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	6329	LYN	0	-0.043	-0.023	63.487	0.001	0.001	0.000	0.000	0.000	0.000
416	A	6330	GLY	0	0.038	0.007	65.530	0.000	0.000	0.000	0.000	0.000	0.000
417	A	6331	ASP	-1	-0.832	-0.920	66.133	0.005	0.005	0.000	0.000	0.000	0.000
418	A	6332	ASP	-1	-0.869	-0.975	62.599	0.004	0.004	0.000	0.000	0.000	0.000
419	A	6333	LYS	1	0.914	0.974	61.664	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	6334	GLY	0	0.006	-0.046	60.463	0.000	0.000	0.000	0.000	0.000	0.000
421	A	6335	GLU	-1	-0.821	-0.906	57.459	0.006	0.006	0.000	0.000	0.000	0.000
422	A	6336	TYR	0	-0.085	-0.049	55.248	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	6337	THR	0	0.081	0.033	54.068	0.000	0.000	0.000	0.000	0.000	0.000
424	A	6338	VAL	0	-0.033	-0.015	49.212	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	6339	ARG	1	0.892	0.967	50.767	0.009	0.009	0.000	0.000	0.000	0.000
426	A	6340	ALA	0	0.052	0.046	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	6341	LYS	1	0.939	0.968	48.403	0.022	0.022	0.000	0.000	0.000	0.000
428	A	6342	ASN	0	0.070	0.014	43.609	0.000	0.000	0.000	0.000	0.000	0.000
429	A	6343	SER	0	-0.041	-0.035	46.437	0.000	0.000	0.000	0.000	0.000	0.000
430	A	6344	TYR	0	-0.001	0.004	42.320	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	6345	GLY	0	0.007	0.016	47.253	0.001	0.001	0.000	0.000	0.000	0.000
432	A	6346	THR	0	-0.086	-0.058	48.970	0.000	0.000	0.000	0.000	0.000	0.000
433	A	6347	LYS	1	0.928	0.998	44.450	0.019	0.019	0.000	0.000	0.000	0.000
434	A	6348	GLU	-1	-0.912	-0.984	48.483	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	6349	GLU	-1	-0.874	-0.938	46.599	0.004	0.004	0.000	0.000	0.000	0.000
436	A	6350	ILE	0	0.001	-0.012	49.947	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	6351	VAL	0	0.012	0.018	51.426	0.002	0.002	0.000	0.000	0.000	0.000
438	A	6352	PHE	0	-0.041	-0.004	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	6353	LEU	0	-0.062	-0.008	56.154	0.002	0.002	0.000	0.000	0.000	0.000
440	A	6354	ASN	0	-0.047	-0.014	57.005	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	6355	VAL	0	0.029	0.004	59.391	0.001	0.001	0.000	0.000	0.000	0.000
442	A	6356	THR	0	-0.039	-0.005	60.923	0.000	0.000	0.000	0.000	0.000	0.000
443	A	6357	ARG	1	0.893	0.947	63.685	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	6358	HIS	0	-0.007	-0.012	67.112	0.001	0.001	0.000	0.000	0.000	0.000
445	A	6359	SER	0	-0.055	-0.039	69.357	0.000	0.000	0.000	0.000	0.000	0.000
446	A	6360	GLU	-1	-0.944	-0.950	69.622	0.018	0.018	0.000	0.000	0.000	0.000
447	A	6361	PRO	0	-0.011	0.006	72.549	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)