FMO DATABASE

FMODB ID: G8ZR1

Calculation Name: 1KOA-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q23551

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8406538.632291
FMO2-HF: Nuclear repulsion	8225315.095208
FMO2-HF: Total energy	-181223.537083
FMO2-MP2: Total energy	-181749.575112

3D Structure Molmil

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.
-186.327	-180.317	31.71	-14.264	-23.457	-0.081

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 : 1 / q_Mulliken : 0.817 / q_NPA : 0.873

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	-0.058	-0.041	3.768	2.103	4.237	-0.013	-0.857	-1.265	0.000
4	A	5918	TYR	0	-0.003	0.012	2.163	3.693	5.662	3.708	-1.754	-3.924	-0.002
32	A	5946	GLU	-1	-0.785	-0.873	1.606	-81.593	-89.097	20.718	-7.817	-5.396	-0.078
34	A	5948	LEU	0	-0.009	-0.004	2.992	-5.105	-3.689	0.427	-0.388	-1.455	0.001
44	A	5958	ARG	1	0.851	0.926	3.254	39.371	39.995	0.025	-0.104	-0.545	0.000
104	A	6018	PHE	0	-0.034	-0.014	2.297	-3.590	-2.070	1.974	-0.914	-2.579	-0.001
106	A	6020	SER	0	-0.007	-0.018	2.688	-3.972	-3.284	0.739	-0.449	-0.979	-0.002
107	A	6021	GLY	0	-0.018	0.004	4.123	-3.234	-3.101	-0.001	-0.009	-0.124	0.000
318	A	6232	LEU	0	-0.026	0.003	3.140	-2.927	-2.276	0.040	-0.130	-0.561	0.000
319	A	6233	PRO	0	-0.006	-0.019	2.537	-8.832	-4.711	4.066	-1.791	-6.395	0.000
320	A	6234	PRO	0	0.075	0.013	4.032	2.615	2.873	0.027	-0.051	-0.234	0.001
5	A	5919	VAL	0	-0.027	0.004	5.091	3.859	3.859	0.000	0.000	0.000	0.000
6	A	5920	PHE	0	-0.029	-0.021	7.345	1.588	1.588	0.000	0.000	0.000	0.000
7	A	5921	ASP	-1	-0.795	-0.900	11.156	-17.562	-17.562	0.000	0.000	0.000	0.000
8	A	5922	ILE	0	0.005	-0.004	12.014	0.767	0.767	0.000	0.000	0.000	0.000
9	A	5923	TRP	0	-0.006	-0.001	15.331	1.424	1.424	0.000	0.000	0.000	0.000
10	A	5924	LYS	1	0.908	0.955	17.614	17.326	17.326	0.000	0.000	0.000	0.000
11	A	5925	GLN	0	-0.079	-0.025	15.446	0.492	0.492	0.000	0.000	0.000	0.000
12	A	5926	TYR	0	-0.038	-0.043	15.647	0.277	0.277	0.000	0.000	0.000	0.000
13	A	5927	TYR	0	0.009	0.011	20.196	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	5928	PRO	0	0.023	0.017	19.274	0.146	0.146	0.000	0.000	0.000	0.000
15	A	5929	GLN	0	-0.034	-0.012	21.432	0.878	0.878	0.000	0.000	0.000	0.000
16	A	5930	PRO	0	-0.030	-0.006	22.819	-0.433	-0.433	0.000	0.000	0.000	0.000
17	A	5931	VAL	0	0.002	0.001	20.127	0.037	0.037	0.000	0.000	0.000	0.000
18	A	5932	GLU	-1	-0.949	-0.966	23.301	-10.231	-10.231	0.000	0.000	0.000	0.000
19	A	5933	ILE	0	-0.068	-0.034	23.658	-0.311	-0.311	0.000	0.000	0.000	0.000
20	A	5934	LYS	1	0.797	0.891	20.485	14.036	14.036	0.000	0.000	0.000	0.000
21	A	5935	HIS	0	0.027	-0.004	24.334	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	5936	ASP	-1	-0.882	-0.917	22.958	-11.947	-11.947	0.000	0.000	0.000	0.000
23	A	5937	HIS	0	0.103	0.040	20.475	-0.397	-0.397	0.000	0.000	0.000	0.000
24	A	5938	VAL	0	0.037	0.012	16.429	-0.297	-0.297	0.000	0.000	0.000	0.000
25	A	5939	LEU	0	-0.010	-0.010	15.749	-0.624	-0.624	0.000	0.000	0.000	0.000
26	A	5940	ASP	-1	-0.942	-0.972	17.885	-12.565	-12.565	0.000	0.000	0.000	0.000
27	A	5941	HIS	0	-0.051	-0.031	18.325	0.218	0.218	0.000	0.000	0.000	0.000
28	A	5942	TYR	0	-0.064	-0.059	13.109	-0.756	-0.756	0.000	0.000	0.000	0.000
29	A	5943	ASP	-1	-0.851	-0.896	12.170	-17.829	-17.829	0.000	0.000	0.000	0.000
30	A	5944	ILE	0	-0.002	-0.011	10.687	-1.584	-1.584	0.000	0.000	0.000	0.000
31	A	5945	HIS	0	-0.059	-0.030	6.484	-1.345	-1.345	0.000	0.000	0.000	0.000
33	A	5947	GLU	-1	-0.875	-0.933	5.484	-21.315	-21.315	0.000	0.000	0.000	0.000
35	A	5949	GLY	0	-0.014	-0.008	5.603	0.058	0.058	0.000	0.000	0.000	0.000
36	A	5950	THR	0	-0.005	-0.007	9.260	0.341	0.341	0.000	0.000	0.000	0.000
37	A	5951	GLY	0	0.024	-0.001	12.695	0.017	0.017	0.000	0.000	0.000	0.000
38	A	5952	ALA	0	0.008	-0.006	16.142	0.380	0.380	0.000	0.000	0.000	0.000
39	A	5953	PHE	0	-0.063	-0.032	18.482	0.835	0.835	0.000	0.000	0.000	0.000
40	A	5954	GLY	0	0.032	0.034	16.732	0.352	0.352	0.000	0.000	0.000	0.000
41	A	5955	VAL	0	-0.006	0.003	10.780	-0.652	-0.652	0.000	0.000	0.000	0.000
42	A	5956	VAL	0	0.013	0.010	8.415	0.225	0.225	0.000	0.000	0.000	0.000
43	A	5957	HIS	1	0.824	0.902	7.203	22.170	22.170	0.000	0.000	0.000	0.000
45	A	5959	VAL	0	-0.010	-0.012	5.972	1.899	1.899	0.000	0.000	0.000	0.000
46	A	5960	THR	0	-0.021	-0.023	9.010	-1.944	-1.944	0.000	0.000	0.000	0.000
47	A	5961	GLU	-1	-0.778	-0.875	11.072	-15.961	-15.961	0.000	0.000	0.000	0.000
48	A	5962	ARG	1	0.874	0.942	14.346	14.412	14.412	0.000	0.000	0.000	0.000
49	A	5963	ALA	0	-0.051	-0.020	16.799	0.089	0.089	0.000	0.000	0.000	0.000
50	A	5964	THR	0	-0.064	-0.051	15.397	0.658	0.658	0.000	0.000	0.000	0.000
51	A	5965	GLY	0	0.016	0.019	13.828	-0.193	-0.193	0.000	0.000	0.000	0.000
52	A	5966	ASN	0	-0.037	-0.013	11.380	-2.170	-2.170	0.000	0.000	0.000	0.000
53	A	5967	ASN	0	-0.014	-0.010	6.162	-1.061	-1.061	0.000	0.000	0.000	0.000
54	A	5968	PHE	0	-0.008	-0.001	8.313	0.031	0.031	0.000	0.000	0.000	0.000
55	A	5969	ALA	0	0.006	0.002	7.644	-2.233	-2.233	0.000	0.000	0.000	0.000
56	A	5970	ALA	0	-0.009	0.006	8.854	1.989	1.989	0.000	0.000	0.000	0.000
57	A	5971	LYS	1	0.848	0.925	11.194	15.325	15.325	0.000	0.000	0.000	0.000
58	A	5972	PHE	0	-0.020	-0.012	11.987	0.567	0.567	0.000	0.000	0.000	0.000
59	A	5973	VAL	0	-0.013	-0.016	15.804	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	5974	MET	0	0.010	-0.003	17.948	0.597	0.597	0.000	0.000	0.000	0.000
61	A	5975	THR	0	-0.036	-0.030	21.484	0.124	0.124	0.000	0.000	0.000	0.000
62	A	5976	PRO	0	-0.013	-0.005	24.894	0.141	0.141	0.000	0.000	0.000	0.000
63	A	5977	HIS	0	0.014	0.019	27.727	0.312	0.312	0.000	0.000	0.000	0.000
64	A	5978	GLU	-1	-0.781	-0.877	29.823	-9.640	-9.640	0.000	0.000	0.000	0.000
65	A	5979	SER	0	0.027	0.010	31.027	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	5980	ASP	-1	-0.878	-0.935	26.780	-10.299	-10.299	0.000	0.000	0.000	0.000
67	A	5981	LYS	1	0.865	0.913	26.356	10.110	10.110	0.000	0.000	0.000	0.000
68	A	5982	GLU	-1	-0.945	-0.969	27.536	-9.068	-9.068	0.000	0.000	0.000	0.000
69	A	5983	THR	0	-0.093	-0.055	27.795	0.012	0.012	0.000	0.000	0.000	0.000
70	A	5984	VAL	0	0.066	0.034	22.627	-0.191	-0.191	0.000	0.000	0.000	0.000
71	A	5985	ARG	1	0.797	0.857	24.606	9.664	9.664	0.000	0.000	0.000	0.000
72	A	5986	LYS	1	0.949	0.979	26.831	9.325	9.325	0.000	0.000	0.000	0.000
73	A	5987	GLU	-1	-0.770	-0.856	20.470	-13.889	-13.889	0.000	0.000	0.000	0.000
74	A	5988	ILE	0	0.056	0.025	21.435	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	5989	GLN	0	-0.020	-0.008	23.293	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	5990	THR	0	-0.038	-0.031	24.534	0.228	0.228	0.000	0.000	0.000	0.000
77	A	5991	MET	0	-0.005	-0.007	18.559	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	5992	SER	0	-0.007	0.009	21.990	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	5993	VAL	0	-0.054	-0.032	23.856	0.113	0.113	0.000	0.000	0.000	0.000
80	A	5994	LEU	0	-0.006	-0.002	23.260	0.131	0.131	0.000	0.000	0.000	0.000
81	A	5995	ARG	1	0.887	0.947	20.779	11.495	11.495	0.000	0.000	0.000	0.000
82	A	5996	HIS	0	0.050	0.039	20.156	0.017	0.017	0.000	0.000	0.000	0.000
83	A	5997	PRO	0	-0.022	-0.004	17.890	-0.566	-0.566	0.000	0.000	0.000	0.000
84	A	5998	THR	0	0.051	-0.006	16.992	-0.767	-0.767	0.000	0.000	0.000	0.000
85	A	5999	LEU	0	-0.058	-0.024	17.644	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	6000	VAL	0	0.012	0.014	12.679	-0.458	-0.458	0.000	0.000	0.000	0.000
87	A	6001	ASN	0	-0.013	-0.012	14.916	1.769	1.769	0.000	0.000	0.000	0.000
88	A	6002	LEU	0	-0.015	-0.012	14.939	-1.106	-1.106	0.000	0.000	0.000	0.000
89	A	6003	HIS	1	0.857	0.935	15.130	17.386	17.386	0.000	0.000	0.000	0.000
90	A	6004	ASP	-1	-0.766	-0.870	17.052	-13.925	-13.925	0.000	0.000	0.000	0.000
91	A	6005	ALA	0	-0.030	-0.011	17.908	-0.604	-0.604	0.000	0.000	0.000	0.000
92	A	6006	PHE	0	0.009	0.013	18.101	0.201	0.201	0.000	0.000	0.000	0.000
93	A	6007	GLU	-1	-0.784	-0.885	21.370	-10.595	-10.595	0.000	0.000	0.000	0.000
94	A	6008	ASP	-1	-0.845	-0.915	22.204	-11.995	-11.995	0.000	0.000	0.000	0.000
95	A	6009	ASP	-1	-0.947	-0.978	24.264	-9.593	-9.593	0.000	0.000	0.000	0.000
96	A	6010	ASN	0	-0.117	-0.061	25.790	0.193	0.193	0.000	0.000	0.000	0.000
97	A	6011	GLU	-1	-0.902	-0.966	18.267	-15.137	-15.137	0.000	0.000	0.000	0.000
98	A	6012	MET	0	-0.024	0.013	20.768	0.395	0.395	0.000	0.000	0.000	0.000
99	A	6013	VAL	0	0.003	0.024	15.171	-0.642	-0.642	0.000	0.000	0.000	0.000
100	A	6014	MET	0	-0.021	0.004	16.637	0.259	0.259	0.000	0.000	0.000	0.000
101	A	6015	ILE	0	-0.016	-0.010	12.640	-1.276	-1.276	0.000	0.000	0.000	0.000
102	A	6016	TYR	0	0.046	0.009	11.672	1.067	1.067	0.000	0.000	0.000	0.000
103	A	6017	GLU	-1	-0.793	-0.880	10.836	-21.742	-21.742	0.000	0.000	0.000	0.000
105	A	6019	MET	0	-0.013	-0.001	6.294	0.826	0.826	0.000	0.000	0.000	0.000
108	A	6022	GLY	0	0.003	-0.008	7.238	0.053	0.053	0.000	0.000	0.000	0.000
109	A	6023	GLU	-1	-0.797	-0.892	9.483	-19.496	-19.496	0.000	0.000	0.000	0.000
110	A	6024	LEU	0	-0.007	-0.002	12.698	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	6025	PHE	0	0.041	-0.001	15.542	-0.107	-0.107	0.000	0.000	0.000	0.000
112	A	6026	GLU	-1	-0.876	-0.939	9.912	-26.067	-26.067	0.000	0.000	0.000	0.000
113	A	6027	LYS	1	0.823	0.939	12.154	19.203	19.203	0.000	0.000	0.000	0.000
114	A	6028	VAL	0	-0.023	-0.026	13.600	0.275	0.275	0.000	0.000	0.000	0.000
115	A	6029	ALA	0	-0.036	-0.015	16.994	0.791	0.791	0.000	0.000	0.000	0.000
116	A	6030	ASP	-1	-0.914	-0.948	12.568	-23.178	-23.178	0.000	0.000	0.000	0.000
117	A	6031	GLU	-1	-0.906	-0.947	15.250	-15.140	-15.140	0.000	0.000	0.000	0.000
118	A	6032	HIS	0	-0.056	-0.036	14.387	1.264	1.264	0.000	0.000	0.000	0.000
119	A	6033	ASN	0	-0.018	0.009	14.774	0.806	0.806	0.000	0.000	0.000	0.000
120	A	6034	LYS	1	0.838	0.913	16.881	15.797	15.797	0.000	0.000	0.000	0.000
121	A	6035	MET	0	0.025	0.039	19.577	-0.501	-0.501	0.000	0.000	0.000	0.000
122	A	6036	SER	0	0.063	0.034	21.591	0.346	0.346	0.000	0.000	0.000	0.000
123	A	6037	GLU	-1	-0.703	-0.835	24.515	-10.193	-10.193	0.000	0.000	0.000	0.000
124	A	6038	ASP	-1	-0.843	-0.940	25.522	-11.178	-11.178	0.000	0.000	0.000	0.000
125	A	6039	GLU	-1	-0.858	-0.889	19.477	-15.609	-15.609	0.000	0.000	0.000	0.000
126	A	6040	ALA	0	0.022	0.010	21.736	-0.397	-0.397	0.000	0.000	0.000	0.000
127	A	6041	VAL	0	-0.005	0.008	23.580	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	6042	GLU	-1	-0.828	-0.915	21.146	-12.814	-12.814	0.000	0.000	0.000	0.000
129	A	6043	TYR	0	-0.068	-0.062	18.036	-0.971	-0.971	0.000	0.000	0.000	0.000
130	A	6044	MET	0	0.033	0.013	20.635	-0.233	-0.233	0.000	0.000	0.000	0.000
131	A	6045	ARG	1	0.796	0.892	23.761	11.923	11.923	0.000	0.000	0.000	0.000
132	A	6046	GLN	0	-0.055	-0.045	18.038	-0.298	-0.298	0.000	0.000	0.000	0.000
133	A	6047	VAL	0	0.022	0.010	20.355	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	6048	CYS	0	-0.027	-0.015	22.019	0.355	0.355	0.000	0.000	0.000	0.000
135	A	6049	LYS	1	0.954	0.967	23.069	12.964	12.964	0.000	0.000	0.000	0.000
136	A	6050	GLY	0	0.060	0.034	22.016	0.174	0.174	0.000	0.000	0.000	0.000
137	A	6051	LEU	0	-0.009	-0.014	22.955	0.293	0.293	0.000	0.000	0.000	0.000
138	A	6052	CYS	0	-0.055	-0.009	25.892	0.512	0.512	0.000	0.000	0.000	0.000
139	A	6053	HIS	0	0.047	0.024	23.870	0.666	0.666	0.000	0.000	0.000	0.000
140	A	6054	MET	0	-0.010	0.004	23.027	0.291	0.291	0.000	0.000	0.000	0.000
141	A	6055	HIS	1	0.771	0.880	27.184	10.646	10.646	0.000	0.000	0.000	0.000
142	A	6056	GLU	-1	-0.860	-0.925	30.180	-9.315	-9.315	0.000	0.000	0.000	0.000
143	A	6057	ASN	0	-0.044	-0.020	28.023	0.560	0.560	0.000	0.000	0.000	0.000
144	A	6058	ASN	0	-0.010	-0.005	31.036	0.043	0.043	0.000	0.000	0.000	0.000
145	A	6059	TYR	0	0.026	0.017	28.043	0.204	0.204	0.000	0.000	0.000	0.000
146	A	6060	VAL	0	-0.050	-0.019	29.390	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	6061	HIS	0	0.024	-0.011	21.112	0.412	0.412	0.000	0.000	0.000	0.000
148	A	6062	LEU	0	-0.020	-0.008	26.493	0.121	0.121	0.000	0.000	0.000	0.000
149	A	6063	ASP	-1	-0.795	-0.885	22.661	-12.789	-12.789	0.000	0.000	0.000	0.000
150	A	6064	LEU	0	-0.005	0.010	21.513	-0.577	-0.577	0.000	0.000	0.000	0.000
151	A	6065	LYS	1	0.891	0.951	20.777	13.830	13.830	0.000	0.000	0.000	0.000
152	A	6066	PRO	0	0.006	-0.018	19.005	-0.493	-0.493	0.000	0.000	0.000	0.000
153	A	6067	GLU	-1	-0.771	-0.872	16.525	-14.856	-14.856	0.000	0.000	0.000	0.000
154	A	6068	ASN	0	-0.017	-0.001	15.804	-0.671	-0.671	0.000	0.000	0.000	0.000
155	A	6069	ILE	0	-0.020	-0.007	15.751	0.103	0.103	0.000	0.000	0.000	0.000
156	A	6070	MET	0	0.000	0.020	9.888	-1.054	-1.054	0.000	0.000	0.000	0.000
157	A	6071	PHE	0	0.029	0.026	10.538	1.335	1.335	0.000	0.000	0.000	0.000
158	A	6072	THR	0	0.040	0.017	8.980	-1.933	-1.933	0.000	0.000	0.000	0.000
159	A	6073	THR	0	-0.022	0.000	6.290	-2.755	-2.755	0.000	0.000	0.000	0.000
160	A	6074	LYS	1	0.918	0.948	5.540	37.217	37.217	0.000	0.000	0.000	0.000
161	A	6075	ARG	1	0.894	0.951	7.435	34.625	34.625	0.000	0.000	0.000	0.000
162	A	6076	SER	0	0.010	0.008	9.719	1.889	1.889	0.000	0.000	0.000	0.000
163	A	6077	ASN	0	0.005	-0.018	11.971	-0.835	-0.835	0.000	0.000	0.000	0.000
164	A	6078	GLU	-1	-0.904	-0.941	13.751	-18.011	-18.011	0.000	0.000	0.000	0.000
165	A	6079	LEU	0	-0.049	-0.016	13.336	-1.427	-1.427	0.000	0.000	0.000	0.000
166	A	6080	LYS	1	0.825	0.897	13.148	19.839	19.839	0.000	0.000	0.000	0.000
167	A	6081	LEU	0	-0.035	-0.013	14.961	-0.368	-0.368	0.000	0.000	0.000	0.000
168	A	6082	ILE	0	0.016	-0.016	12.082	0.046	0.046	0.000	0.000	0.000	0.000
169	A	6083	ASP	-1	-0.842	-0.934	15.128	-15.274	-15.274	0.000	0.000	0.000	0.000
170	A	6084	PHE	0	0.051	0.020	17.855	0.579	0.579	0.000	0.000	0.000	0.000
171	A	6085	GLY	0	0.039	0.050	21.481	0.639	0.639	0.000	0.000	0.000	0.000
172	A	6086	LEU	0	-0.086	-0.055	23.400	0.518	0.518	0.000	0.000	0.000	0.000
173	A	6087	THR	0	-0.056	-0.024	23.894	0.473	0.473	0.000	0.000	0.000	0.000
174	A	6088	ALA	0	-0.016	-0.010	26.696	0.131	0.131	0.000	0.000	0.000	0.000
175	A	6089	HIS	0	0.029	0.014	29.999	0.045	0.045	0.000	0.000	0.000	0.000
176	A	6090	LEU	0	-0.011	0.004	32.350	0.195	0.195	0.000	0.000	0.000	0.000
177	A	6091	ASP	-1	-0.839	-0.939	35.478	-7.599	-7.599	0.000	0.000	0.000	0.000
178	A	6092	PRO	0	-0.032	-0.021	38.333	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	6093	LYS	1	0.830	0.922	40.700	7.629	7.629	0.000	0.000	0.000	0.000
180	A	6094	GLN	0	-0.039	-0.006	35.294	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	6095	SER	0	-0.016	0.005	38.653	0.049	0.049	0.000	0.000	0.000	0.000
182	A	6096	VAL	0	0.010	-0.003	32.513	-0.192	-0.192	0.000	0.000	0.000	0.000
183	A	6097	LYS	1	0.893	0.955	32.398	8.845	8.845	0.000	0.000	0.000	0.000
184	A	6098	VAL	0	0.031	0.006	31.225	-0.334	-0.334	0.000	0.000	0.000	0.000
185	A	6099	THR	0	0.022	-0.004	27.315	0.080	0.080	0.000	0.000	0.000	0.000
186	A	6100	THR	0	-0.049	-0.042	30.411	0.117	0.117	0.000	0.000	0.000	0.000
187	A	6101	GLY	0	-0.019	0.000	28.292	0.070	0.070	0.000	0.000	0.000	0.000
188	A	6102	THR	0	0.022	0.019	24.494	-0.223	-0.223	0.000	0.000	0.000	0.000
189	A	6103	ALA	0	0.073	0.034	27.784	0.080	0.080	0.000	0.000	0.000	0.000
190	A	6104	GLU	-1	-0.934	-0.980	26.929	-10.906	-10.906	0.000	0.000	0.000	0.000
191	A	6105	PHE	0	-0.020	-0.032	23.882	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	6106	ALA	0	-0.025	0.005	28.627	0.016	0.016	0.000	0.000	0.000	0.000
193	A	6107	ALA	0	0.038	0.018	31.437	0.134	0.134	0.000	0.000	0.000	0.000
194	A	6108	PRO	0	0.033	0.010	33.896	0.088	0.088	0.000	0.000	0.000	0.000
195	A	6109	GLU	-1	-0.717	-0.830	36.284	-8.402	-8.402	0.000	0.000	0.000	0.000
196	A	6110	VAL	0	0.021	0.004	33.412	0.158	0.158	0.000	0.000	0.000	0.000
197	A	6111	ALA	0	0.031	0.023	36.586	0.117	0.117	0.000	0.000	0.000	0.000
198	A	6112	GLU	-1	-0.918	-0.966	38.038	-7.082	-7.082	0.000	0.000	0.000	0.000
199	A	6113	GLY	0	-0.037	0.000	39.991	0.201	0.201	0.000	0.000	0.000	0.000
200	A	6114	LYS	1	0.764	0.882	41.168	7.246	7.246	0.000	0.000	0.000	0.000
201	A	6115	PRO	0	-0.059	-0.039	39.850	-0.143	-0.143	0.000	0.000	0.000	0.000
202	A	6116	VAL	0	0.044	0.035	35.027	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	6117	GLY	0	0.035	-0.002	35.872	0.164	0.164	0.000	0.000	0.000	0.000
204	A	6118	TYR	0	-0.053	-0.034	32.300	-0.341	-0.341	0.000	0.000	0.000	0.000
205	A	6119	TYR	0	0.006	-0.022	32.849	-0.309	-0.309	0.000	0.000	0.000	0.000
206	A	6120	THR	0	-0.033	-0.038	32.387	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	6121	ASP	-1	-0.774	-0.883	27.822	-10.579	-10.579	0.000	0.000	0.000	0.000
208	A	6122	MET	0	-0.008	0.007	28.916	-0.420	-0.420	0.000	0.000	0.000	0.000
209	A	6123	TRP	0	0.029	0.028	31.026	0.002	0.002	0.000	0.000	0.000	0.000
210	A	6124	SER	0	0.015	0.009	26.685	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	6125	VAL	0	0.002	-0.001	26.262	-0.400	-0.400	0.000	0.000	0.000	0.000
212	A	6126	GLY	0	0.048	0.035	27.573	-0.170	-0.170	0.000	0.000	0.000	0.000
213	A	6127	VAL	0	0.033	0.013	27.300	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	6128	LEU	0	-0.039	-0.015	21.204	-0.221	-0.221	0.000	0.000	0.000	0.000
215	A	6129	SER	0	-0.006	-0.029	24.801	-0.361	-0.361	0.000	0.000	0.000	0.000
216	A	6130	TYR	0	0.055	0.030	26.933	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	6131	ILE	0	-0.045	0.002	23.912	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	6132	LEU	0	-0.037	-0.019	20.662	-0.313	-0.313	0.000	0.000	0.000	0.000
219	A	6133	LEU	0	0.003	0.013	23.933	-0.226	-0.226	0.000	0.000	0.000	0.000
220	A	6134	SER	0	-0.039	-0.036	26.956	0.055	0.055	0.000	0.000	0.000	0.000
221	A	6135	GLY	0	0.006	-0.002	25.035	0.008	0.008	0.000	0.000	0.000	0.000
222	A	6136	LEU	0	-0.071	-0.042	26.057	0.069	0.069	0.000	0.000	0.000	0.000
223	A	6137	SER	0	0.043	0.013	28.536	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	6138	PRO	0	-0.022	-0.014	29.515	0.188	0.188	0.000	0.000	0.000	0.000
225	A	6139	PHE	0	0.022	0.007	32.264	0.245	0.245	0.000	0.000	0.000	0.000
226	A	6140	GLY	0	0.008	0.014	32.659	0.117	0.117	0.000	0.000	0.000	0.000
227	A	6141	GLY	0	0.023	0.006	31.127	-0.183	-0.183	0.000	0.000	0.000	0.000
228	A	6142	GLU	-1	-0.991	-0.976	32.115	-7.944	-7.944	0.000	0.000	0.000	0.000
229	A	6143	ASN	0	-0.013	-0.029	34.386	0.007	0.007	0.000	0.000	0.000	0.000
230	A	6144	ASP	-1	-0.857	-0.915	30.460	-9.851	-9.851	0.000	0.000	0.000	0.000
231	A	6145	ASP	-1	-0.923	-0.972	33.495	-8.050	-8.050	0.000	0.000	0.000	0.000
232	A	6146	GLU	-1	-0.875	-0.937	36.902	-7.486	-7.486	0.000	0.000	0.000	0.000
233	A	6147	THR	0	-0.008	0.004	31.648	0.122	0.122	0.000	0.000	0.000	0.000
234	A	6148	LEU	0	-0.002	-0.018	33.854	0.045	0.045	0.000	0.000	0.000	0.000
235	A	6149	ARG	1	0.743	0.876	36.633	7.775	7.775	0.000	0.000	0.000	0.000
236	A	6150	ASN	0	0.033	0.018	37.120	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	6151	VAL	0	-0.010	0.014	34.211	0.093	0.093	0.000	0.000	0.000	0.000
238	A	6152	LYS	1	0.830	0.914	37.378	7.595	7.595	0.000	0.000	0.000	0.000
239	A	6153	SER	0	-0.083	-0.064	40.755	0.101	0.101	0.000	0.000	0.000	0.000
240	A	6154	CYS	0	-0.076	-0.033	39.290	0.063	0.063	0.000	0.000	0.000	0.000
241	A	6155	ASP	-1	-0.852	-0.888	40.001	-7.327	-7.327	0.000	0.000	0.000	0.000
242	A	6156	TRP	0	-0.021	-0.019	35.716	-0.318	-0.318	0.000	0.000	0.000	0.000
243	A	6157	ASN	0	-0.056	-0.034	37.335	0.045	0.045	0.000	0.000	0.000	0.000
244	A	6158	MET	0	0.008	0.011	36.907	-0.193	-0.193	0.000	0.000	0.000	0.000
245	A	6159	ASP	-1	-0.893	-0.957	38.179	-7.710	-7.710	0.000	0.000	0.000	0.000
246	A	6160	ASP	-1	-0.829	-0.886	34.858	-8.795	-8.795	0.000	0.000	0.000	0.000
247	A	6161	SER	0	-0.033	-0.029	36.077	-0.158	-0.158	0.000	0.000	0.000	0.000
248	A	6162	ALA	0	-0.025	-0.005	31.536	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	6163	PHE	0	0.034	-0.011	32.870	-0.275	-0.275	0.000	0.000	0.000	0.000
250	A	6164	SER	0	-0.068	-0.041	35.036	0.084	0.084	0.000	0.000	0.000	0.000
251	A	6165	GLY	0	-0.040	-0.013	33.733	0.160	0.160	0.000	0.000	0.000	0.000
252	A	6166	ILE	0	-0.005	0.012	31.178	-0.315	-0.315	0.000	0.000	0.000	0.000
253	A	6167	SER	0	-0.014	-0.037	32.962	0.420	0.420	0.000	0.000	0.000	0.000
254	A	6168	GLU	-1	-0.867	-0.956	35.404	-7.928	-7.928	0.000	0.000	0.000	0.000
255	A	6169	ASP	-1	-0.890	-0.924	34.825	-8.593	-8.593	0.000	0.000	0.000	0.000
256	A	6170	GLY	0	0.066	0.021	32.718	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	6171	LYS	1	0.861	0.936	33.371	8.274	8.274	0.000	0.000	0.000	0.000
258	A	6172	ASP	-1	-0.839	-0.925	35.959	-7.821	-7.821	0.000	0.000	0.000	0.000
259	A	6173	PHE	0	-0.003	-0.001	29.593	0.045	0.045	0.000	0.000	0.000	0.000
260	A	6174	ILE	0	0.015	0.003	30.091	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	6175	ARG	1	0.920	0.942	33.777	7.820	7.820	0.000	0.000	0.000	0.000
262	A	6176	LYS	1	0.820	0.909	36.508	7.850	7.850	0.000	0.000	0.000	0.000
263	A	6177	LEU	0	-0.017	-0.005	30.934	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	6178	LEU	0	-0.034	-0.007	32.096	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	6179	LEU	0	-0.021	-0.002	35.911	0.234	0.234	0.000	0.000	0.000	0.000
266	A	6180	ALA	0	0.051	0.020	38.820	-0.104	-0.104	0.000	0.000	0.000	0.000
267	A	6181	ASP	-1	-0.865	-0.944	40.885	-7.063	-7.063	0.000	0.000	0.000	0.000
268	A	6182	PRO	0	0.032	0.018	38.824	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	6183	ASN	0	-0.078	-0.038	39.473	-0.181	-0.181	0.000	0.000	0.000	0.000
270	A	6184	THR	0	-0.085	-0.048	41.701	0.037	0.037	0.000	0.000	0.000	0.000
271	A	6185	ARG	1	0.740	0.865	35.402	8.365	8.365	0.000	0.000	0.000	0.000
272	A	6186	MET	0	-0.032	0.008	33.624	0.115	0.115	0.000	0.000	0.000	0.000
273	A	6187	THR	0	0.025	0.004	35.180	-0.240	-0.240	0.000	0.000	0.000	0.000
274	A	6188	ILE	0	0.018	-0.001	27.922	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	6189	HIS	0	-0.060	-0.046	31.828	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	6190	GLN	0	0.064	0.025	33.858	-0.100	-0.100	0.000	0.000	0.000	0.000
277	A	6191	ALA	0	0.016	0.004	31.326	0.037	0.037	0.000	0.000	0.000	0.000
278	A	6192	LEU	0	-0.047	-0.036	27.728	-0.169	-0.169	0.000	0.000	0.000	0.000
279	A	6193	GLU	-1	-0.974	-0.982	31.598	-8.349	-8.349	0.000	0.000	0.000	0.000
280	A	6194	HIS	0	-0.024	0.009	33.705	0.029	0.029	0.000	0.000	0.000	0.000
281	A	6195	PRO	0	0.010	-0.013	33.812	-0.270	-0.270	0.000	0.000	0.000	0.000
282	A	6196	TRP	0	-0.042	-0.022	26.676	-0.221	-0.221	0.000	0.000	0.000	0.000
283	A	6197	LEU	0	0.002	0.010	27.267	-0.355	-0.355	0.000	0.000	0.000	0.000
284	A	6198	THR	0	-0.028	-0.004	29.783	-0.208	-0.208	0.000	0.000	0.000	0.000
285	A	6199	PRO	0	-0.012	-0.020	30.194	0.053	0.053	0.000	0.000	0.000	0.000
286	A	6200	GLY	0	0.030	0.022	32.237	0.066	0.066	0.000	0.000	0.000	0.000
287	A	6201	ASN	0	-0.035	-0.033	35.983	0.144	0.144	0.000	0.000	0.000	0.000
288	A	6202	ALA	0	-0.009	0.010	32.255	0.051	0.051	0.000	0.000	0.000	0.000
289	A	6203	PRO	0	-0.021	-0.011	33.680	0.072	0.072	0.000	0.000	0.000	0.000
290	A	6204	GLY	0	0.015	0.012	32.754	-0.254	-0.254	0.000	0.000	0.000	0.000
291	A	6205	ARG	1	0.845	0.930	30.110	9.944	9.944	0.000	0.000	0.000	0.000
292	A	6206	ASP	-1	-0.866	-0.937	27.775	-10.705	-10.705	0.000	0.000	0.000	0.000
293	A	6207	SER	0	-0.070	-0.034	27.940	-0.085	-0.085	0.000	0.000	0.000	0.000
294	A	6208	GLN	0	-0.043	-0.028	24.025	-0.505	-0.505	0.000	0.000	0.000	0.000
295	A	6209	ILE	0	0.009	0.005	24.369	0.457	0.457	0.000	0.000	0.000	0.000
296	A	6210	PRO	0	-0.039	-0.024	24.060	-0.501	-0.501	0.000	0.000	0.000	0.000
297	A	6211	SER	0	0.065	0.036	19.685	0.387	0.387	0.000	0.000	0.000	0.000
298	A	6212	SER	0	0.025	0.009	21.370	-0.318	-0.318	0.000	0.000	0.000	0.000
299	A	6213	ARG	1	0.905	0.960	23.736	10.685	10.685	0.000	0.000	0.000	0.000
300	A	6214	TYR	0	0.009	-0.018	21.284	0.156	0.156	0.000	0.000	0.000	0.000
301	A	6215	THR	0	-0.024	-0.016	21.029	-0.085	-0.085	0.000	0.000	0.000	0.000
302	A	6216	LYS	1	1.007	1.021	22.011	10.263	10.263	0.000	0.000	0.000	0.000
303	A	6217	ILE	0	-0.002	0.009	22.078	0.061	0.061	0.000	0.000	0.000	0.000
304	A	6218	ARG	1	0.860	0.921	15.003	17.293	17.293	0.000	0.000	0.000	0.000
305	A	6219	ASP	-1	-0.881	-0.942	18.594	-14.857	-14.857	0.000	0.000	0.000	0.000
306	A	6220	SER	0	-0.034	-0.023	20.625	0.213	0.213	0.000	0.000	0.000	0.000
307	A	6221	ILE	0	-0.035	-0.014	16.770	0.177	0.177	0.000	0.000	0.000	0.000
308	A	6222	LYS	0	0.019	0.013	14.152	-0.378	-0.378	0.000	0.000	0.000	0.000
309	A	6223	THR	0	-0.016	-0.035	17.490	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	6224	LYS	1	0.845	0.938	20.051	13.254	13.254	0.000	0.000	0.000	0.000
311	A	6225	TYR	0	-0.099	-0.074	15.902	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	6226	ASP	-1	-0.860	-0.925	16.622	-13.747	-13.747	0.000	0.000	0.000	0.000
313	A	6227	ALA	0	-0.073	-0.027	18.071	-0.173	-0.173	0.000	0.000	0.000	0.000
314	A	6228	TRP	0	-0.031	-0.011	14.835	0.101	0.101	0.000	0.000	0.000	0.000
315	A	6229	PRO	0	-0.026	-0.017	11.210	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	6230	GLU	-1	-0.941	-0.958	8.761	-23.995	-23.995	0.000	0.000	0.000	0.000
317	A	6231	PRO	0	-0.065	-0.022	7.760	-0.879	-0.879	0.000	0.000	0.000	0.000
321	A	6235	LEU	0	0.022	0.009	6.840	2.572	2.572	0.000	0.000	0.000	0.000
322	A	6236	GLY	0	0.012	0.013	7.904	1.863	1.863	0.000	0.000	0.000	0.000
323	A	6237	ARG	1	0.900	0.950	9.244	21.864	21.864	0.000	0.000	0.000	0.000
324	A	6238	ILE	0	-0.010	-0.007	11.535	1.609	1.609	0.000	0.000	0.000	0.000
325	A	6239	SER	0	-0.005	-0.003	12.459	1.472	1.472	0.000	0.000	0.000	0.000
326	A	6240	ASN	0	0.003	0.011	14.612	1.855	1.855	0.000	0.000	0.000	0.000
327	A	6241	TYR	0	-0.100	-0.035	15.196	1.041	1.041	0.000	0.000	0.000	0.000
328	A	6242	SER	0	0.066	0.029	18.776	-0.280	-0.280	0.000	0.000	0.000	0.000
329	A	6243	SER	0	-0.035	-0.057	21.405	0.592	0.592	0.000	0.000	0.000	0.000
330	A	6244	LEU	0	-0.048	-0.010	22.984	0.511	0.511	0.000	0.000	0.000	0.000
331	A	6245	ARG	1	0.803	0.906	21.128	13.522	13.522	0.000	0.000	0.000	0.000
332	A	6246	LYS	1	0.875	0.945	26.686	11.012	11.012	0.000	0.000	0.000	0.000
333	A	6247	HIS	0	-0.018	0.000	28.405	0.611	0.611	0.000	0.000	0.000	0.000
334	A	6248	ARG	1	0.847	0.917	24.536	11.468	11.468	0.000	0.000	0.000	0.000
335	A	6249	PRO	0	0.017	-0.003	30.337	-0.163	-0.163	0.000	0.000	0.000	0.000
336	A	6250	GLN	0	-0.011	-0.004	32.641	0.009	0.009	0.000	0.000	0.000	0.000
337	A	6251	GLU	-1	-0.863	-0.917	25.299	-11.221	-11.221	0.000	0.000	0.000	0.000
338	A	6252	TYR	0	0.058	0.012	21.748	-0.095	-0.095	0.000	0.000	0.000	0.000
339	A	6253	SER	0	-0.010	0.019	28.187	0.036	0.036	0.000	0.000	0.000	0.000
340	A	6254	ILE	0	-0.023	-0.002	28.858	-0.049	-0.049	0.000	0.000	0.000	0.000
341	A	6255	ARG	1	0.955	0.967	32.662	8.569	8.569	0.000	0.000	0.000	0.000
342	A	6256	ASP	-1	-0.890	-0.946	35.361	-8.446	-8.446	0.000	0.000	0.000	0.000
343	A	6257	ALA	0	0.017	0.015	36.670	0.162	0.162	0.000	0.000	0.000	0.000
344	A	6258	PHE	0	-0.029	-0.024	38.530	0.002	0.002	0.000	0.000	0.000	0.000
345	A	6259	TRP	0	0.086	0.040	32.300	-0.091	-0.091	0.000	0.000	0.000	0.000
346	A	6260	ASP	-1	-0.775	-0.841	39.115	-7.108	-7.108	0.000	0.000	0.000	0.000
347	A	6261	ARG	1	0.939	0.953	41.227	6.476	6.476	0.000	0.000	0.000	0.000
348	A	6262	SER	0	-0.076	-0.055	43.576	0.047	0.047	0.000	0.000	0.000	0.000
349	A	6263	GLU	-1	-0.805	-0.921	37.626	-8.244	-8.244	0.000	0.000	0.000	0.000
350	A	6264	ALA	0	0.048	0.031	39.489	-0.153	-0.153	0.000	0.000	0.000	0.000
351	A	6265	GLN	0	-0.058	-0.013	41.035	0.063	0.063	0.000	0.000	0.000	0.000
352	A	6266	PRO	0	-0.021	-0.009	41.621	-0.166	-0.166	0.000	0.000	0.000	0.000
353	A	6267	ARG	1	0.853	0.915	34.128	8.690	8.690	0.000	0.000	0.000	0.000
354	A	6268	PHE	0	-0.011	-0.021	40.343	-0.092	-0.092	0.000	0.000	0.000	0.000
355	A	6269	ILE	0	-0.010	0.008	35.642	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	6270	VAL	0	0.023	0.015	38.382	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	6271	LYS	1	0.895	0.923	40.698	7.254	7.254	0.000	0.000	0.000	0.000
358	A	6272	PRO	0	-0.009	-0.007	44.280	-0.040	-0.040	0.000	0.000	0.000	0.000
359	A	6273	TYR	0	0.018	0.029	46.356	0.023	0.023	0.000	0.000	0.000	0.000
360	A	6274	GLY	0	0.072	0.025	48.351	0.112	0.112	0.000	0.000	0.000	0.000
361	A	6275	THR	0	-0.087	-0.065	51.351	-0.089	-0.089	0.000	0.000	0.000	0.000
362	A	6276	GLU	-1	-0.805	-0.880	53.904	-5.454	-5.454	0.000	0.000	0.000	0.000
363	A	6277	VAL	0	-0.047	-0.033	56.361	-0.061	-0.061	0.000	0.000	0.000	0.000
364	A	6278	GLY	0	0.059	0.046	58.787	0.090	0.090	0.000	0.000	0.000	0.000
365	A	6279	GLU	-1	-0.783	-0.881	62.077	-4.694	-4.694	0.000	0.000	0.000	0.000
366	A	6280	GLY	0	-0.061	-0.027	64.622	0.029	0.029	0.000	0.000	0.000	0.000
367	A	6281	GLN	0	-0.009	0.004	57.902	0.020	0.020	0.000	0.000	0.000	0.000
368	A	6282	SER	0	-0.006	0.000	57.178	0.023	0.023	0.000	0.000	0.000	0.000
369	A	6283	ALA	0	0.023	0.010	55.284	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	6284	ASN	0	-0.035	-0.030	50.397	0.011	0.011	0.000	0.000	0.000	0.000
371	A	6285	PHE	0	0.038	0.038	49.748	0.026	0.026	0.000	0.000	0.000	0.000
372	A	6286	TYR	0	-0.016	-0.016	44.373	0.028	0.028	0.000	0.000	0.000	0.000
373	A	6287	CYS	0	-0.047	-0.011	43.660	0.050	0.050	0.000	0.000	0.000	0.000
374	A	6288	ARG	1	0.955	0.983	33.914	8.648	8.648	0.000	0.000	0.000	0.000
375	A	6289	VAL	0	-0.030	-0.012	40.724	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	6290	ILE	0	0.023	0.025	34.949	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	6291	ALA	0	-0.019	-0.023	38.777	0.142	0.142	0.000	0.000	0.000	0.000
378	A	6292	SER	0	0.038	0.047	36.945	-0.040	-0.040	0.000	0.000	0.000	0.000
379	A	6293	SER	0	-0.034	-0.021	38.401	0.009	0.009	0.000	0.000	0.000	0.000
380	A	6294	PRO	0	0.020	-0.009	41.858	0.036	0.036	0.000	0.000	0.000	0.000
381	A	6295	PRO	0	0.013	0.012	42.199	0.168	0.168	0.000	0.000	0.000	0.000
382	A	6296	VAL	0	-0.046	-0.011	45.398	0.041	0.041	0.000	0.000	0.000	0.000
383	A	6297	VAL	0	-0.003	0.000	46.032	0.040	0.040	0.000	0.000	0.000	0.000
384	A	6298	THR	0	-0.060	-0.035	49.269	0.104	0.104	0.000	0.000	0.000	0.000
385	A	6299	TRP	0	0.037	0.021	48.486	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	6300	HIS	0	0.001	-0.011	54.235	0.156	0.156	0.000	0.000	0.000	0.000
387	A	6301	LYS	1	0.829	0.921	57.021	5.005	5.005	0.000	0.000	0.000	0.000
388	A	6302	ASP	-1	-0.859	-0.911	59.786	-4.991	-4.991	0.000	0.000	0.000	0.000
389	A	6303	ASP	-1	-0.903	-0.944	60.816	-5.126	-5.126	0.000	0.000	0.000	0.000
390	A	6304	ARG	1	0.921	0.969	61.523	4.883	4.883	0.000	0.000	0.000	0.000
391	A	6305	GLU	-1	-0.870	-0.939	57.046	-5.577	-5.577	0.000	0.000	0.000	0.000
392	A	6306	LEU	0	-0.032	-0.007	57.336	0.107	0.107	0.000	0.000	0.000	0.000
393	A	6307	LYS	1	0.957	0.969	57.392	5.282	5.282	0.000	0.000	0.000	0.000
394	A	6308	GLN	0	0.040	0.013	54.751	-0.033	-0.033	0.000	0.000	0.000	0.000
395	A	6309	SER	0	-0.045	-0.023	57.647	0.099	0.099	0.000	0.000	0.000	0.000
396	A	6310	VAL	0	0.024	0.000	59.780	-0.060	-0.060	0.000	0.000	0.000	0.000
397	A	6311	LYS	1	0.787	0.886	61.550	4.950	4.950	0.000	0.000	0.000	0.000
398	A	6312	TYR	0	0.060	0.023	57.534	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	6313	MET	0	-0.011	0.005	53.739	0.042	0.042	0.000	0.000	0.000	0.000
400	A	6314	LYS	1	0.875	0.941	51.357	5.718	5.718	0.000	0.000	0.000	0.000
401	A	6315	ARG	1	0.850	0.928	46.882	6.347	6.347	0.000	0.000	0.000	0.000
402	A	6316	TYR	0	0.041	-0.001	46.142	0.057	0.057	0.000	0.000	0.000	0.000
403	A	6317	ASN	0	-0.002	0.020	40.028	0.087	0.087	0.000	0.000	0.000	0.000
404	A	6318	GLY	0	0.057	0.029	39.022	-0.126	-0.126	0.000	0.000	0.000	0.000
405	A	6319	ASN	0	0.055	0.026	35.238	0.097	0.097	0.000	0.000	0.000	0.000
406	A	6320	ASP	-1	-0.911	-0.942	38.551	-8.031	-8.031	0.000	0.000	0.000	0.000
407	A	6321	TYR	0	-0.003	-0.006	41.454	0.146	0.146	0.000	0.000	0.000	0.000
408	A	6322	GLY	0	0.014	-0.014	45.207	-0.034	-0.034	0.000	0.000	0.000	0.000
409	A	6323	LEU	0	-0.075	-0.022	48.046	0.088	0.088	0.000	0.000	0.000	0.000
410	A	6324	THR	0	-0.014	-0.017	51.686	-0.080	-0.080	0.000	0.000	0.000	0.000
411	A	6325	ILE	0	0.022	0.006	54.255	0.075	0.075	0.000	0.000	0.000	0.000
412	A	6326	ASN	0	-0.003	-0.013	57.843	-0.045	-0.045	0.000	0.000	0.000	0.000
413	A	6327	ARG	1	0.882	0.939	59.818	4.802	4.802	0.000	0.000	0.000	0.000
414	A	6328	VAL	0	0.041	0.042	60.070	0.041	0.041	0.000	0.000	0.000	0.000
415	A	6329	LYS	0	0.008	0.010	63.048	0.051	0.051	0.000	0.000	0.000	0.000
416	A	6330	GLY	0	0.038	0.007	65.208	-0.058	-0.058	0.000	0.000	0.000	0.000
417	A	6331	ASP	-1	-0.878	-0.942	66.105	-4.666	-4.666	0.000	0.000	0.000	0.000
418	A	6332	ASP	-1	-0.846	-0.913	62.007	-5.039	-5.039	0.000	0.000	0.000	0.000
419	A	6333	LYS	1	0.884	0.964	61.285	4.972	4.972	0.000	0.000	0.000	0.000
420	A	6334	GLY	0	0.024	-0.008	60.457	-0.069	-0.069	0.000	0.000	0.000	0.000
421	A	6335	GLU	-1	-0.896	-0.946	57.180	-5.554	-5.554	0.000	0.000	0.000	0.000
422	A	6336	TYR	0	-0.082	-0.065	55.147	0.056	0.056	0.000	0.000	0.000	0.000
423	A	6337	THR	0	0.051	0.015	54.046	-0.056	-0.056	0.000	0.000	0.000	0.000
424	A	6338	VAL	0	-0.056	-0.021	48.758	0.047	0.047	0.000	0.000	0.000	0.000
425	A	6339	ARG	1	0.884	0.960	50.926	5.599	5.599	0.000	0.000	0.000	0.000
426	A	6340	ALA	0	0.034	0.014	45.973	-0.030	-0.030	0.000	0.000	0.000	0.000
427	A	6341	LYS	1	0.946	0.978	48.053	5.825	5.825	0.000	0.000	0.000	0.000
428	A	6342	ASN	0	0.052	0.011	43.169	0.090	0.090	0.000	0.000	0.000	0.000
429	A	6343	SER	0	-0.029	-0.027	46.442	0.108	0.108	0.000	0.000	0.000	0.000
430	A	6344	TYR	0	0.002	0.012	42.126	0.123	0.123	0.000	0.000	0.000	0.000
431	A	6345	GLY	0	-0.023	-0.009	47.014	0.022	0.022	0.000	0.000	0.000	0.000
432	A	6346	THR	0	-0.026	-0.029	48.847	0.005	0.005	0.000	0.000	0.000	0.000
433	A	6347	LYS	1	0.865	0.956	43.904	6.989	6.989	0.000	0.000	0.000	0.000
434	A	6348	GLU	-1	-0.896	-0.979	48.093	-5.786	-5.786	0.000	0.000	0.000	0.000
435	A	6349	GLU	-1	-0.840	-0.897	46.250	-6.847	-6.847	0.000	0.000	0.000	0.000
436	A	6350	ILE	0	0.004	0.001	49.663	0.099	0.099	0.000	0.000	0.000	0.000
437	A	6351	VAL	0	0.009	0.016	51.733	-0.082	-0.082	0.000	0.000	0.000	0.000
438	A	6352	PHE	0	0.001	0.012	53.720	0.085	0.085	0.000	0.000	0.000	0.000
439	A	6353	LEU	0	-0.054	-0.009	55.992	-0.070	-0.070	0.000	0.000	0.000	0.000
440	A	6354	ASN	0	-0.022	-0.029	57.297	0.218	0.218	0.000	0.000	0.000	0.000
441	A	6355	VAL	0	-0.002	-0.004	59.346	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	6356	THR	0	0.018	0.012	61.087	0.053	0.053	0.000	0.000	0.000	0.000
443	A	6357	ARG	1	0.831	0.878	63.738	4.561	4.561	0.000	0.000	0.000	0.000
444	A	6358	HIS	0	-0.033	-0.036	67.238	-0.033	-0.033	0.000	0.000	0.000	0.000
445	A	6359	SER	0	-0.049	-0.026	69.184	0.042	0.042	0.000	0.000	0.000	0.000
446	A	6360	GLU	-1	-0.959	-0.975	68.969	-4.740	-4.740	0.000	0.000	0.000	0.000
447	A	6361	PRO	-1	-0.958	-0.961	71.961	-4.241	-4.241	0.000	0.000	0.000	0.000

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