FMO DATABASE

FMODB ID: 5N95Z

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	OptHSide
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	-8409569.83353
FMO2-HF: Nuclear repulsion	8228350.112977
FMO2-HF: Total energy	-181219.720553
FMO2-MP2: Total energy	-181746.821104

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.
-48.63	-43.091	31.591	-14.746	-22.386	-0.07

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 : -0.019 / q_NPA : -0.049

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	-0.118	-0.063	3.722	-1.773	0.275	0.001	-0.811	-1.239	0.003
4	A	5918	TYR	0	-0.010	-0.005	2.123	-3.281	-2.048	7.180	-3.077	-5.337	-0.002
5	A	5919	VAL	0	-0.011	0.022	4.977	-0.348	-0.213	-0.001	-0.008	-0.126	0.000
6	A	5920	PHE	0	-0.024	-0.023	7.228	0.209	0.209	0.000	0.000	0.000	0.000
7	A	5921	ASP	-1	-0.854	-0.939	11.113	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	5922	ILE	0	0.072	0.030	11.641	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	5923	TRP	0	0.023	0.028	15.187	0.003	0.003	0.000	0.000	0.000	0.000
10	A	5924	LYS	1	0.894	0.964	17.473	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	5925	GLN	0	-0.130	-0.072	15.324	0.022	0.022	0.000	0.000	0.000	0.000
12	A	5926	TYR	0	-0.005	-0.013	15.327	0.006	0.006	0.000	0.000	0.000	0.000
13	A	5927	TYR	0	-0.016	0.006	20.334	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	5928	PRO	0	0.063	0.058	19.362	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	5929	GLN	0	-0.032	-0.032	21.236	0.032	0.032	0.000	0.000	0.000	0.000
16	A	5930	PRO	0	-0.052	-0.022	22.273	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	5931	VAL	0	0.009	-0.006	19.699	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	5932	GLU	-1	-0.958	-0.959	22.898	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	5933	ILE	0	-0.046	-0.038	23.054	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	5934	LYS	1	0.809	0.898	19.765	0.435	0.435	0.000	0.000	0.000	0.000
21	A	5935	HIS	0	-0.013	-0.025	23.389	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	5936	ASP	-1	-0.881	-0.914	22.351	-0.387	-0.387	0.000	0.000	0.000	0.000
23	A	5937	HIS	0	0.074	0.022	19.669	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	5938	VAL	0	0.068	0.029	16.038	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	5939	LEU	0	0.008	-0.003	15.013	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	5940	ASP	-1	-0.998	-0.995	17.288	-0.463	-0.463	0.000	0.000	0.000	0.000
27	A	5941	HIS	0	-0.038	-0.035	17.570	0.084	0.084	0.000	0.000	0.000	0.000
28	A	5942	TYR	0	-0.052	-0.040	12.449	0.013	0.013	0.000	0.000	0.000	0.000
29	A	5943	ASP	-1	-0.861	-0.911	11.617	-0.837	-0.837	0.000	0.000	0.000	0.000
30	A	5944	ILE	0	-0.003	-0.012	9.978	-0.295	-0.295	0.000	0.000	0.000	0.000
31	A	5945	HIS	0	-0.013	-0.001	5.913	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	5946	GLU	-1	-0.786	-0.873	1.616	-34.735	-41.342	19.296	-7.670	-5.019	-0.076
33	A	5947	GLU	-1	-0.863	-0.921	4.951	-1.814	-1.742	-0.001	-0.006	-0.064	0.000
34	A	5948	LEU	0	-0.017	-0.012	2.686	-2.719	-1.176	1.031	-0.580	-1.994	0.002
35	A	5949	GLY	0	-0.005	-0.011	5.809	0.671	0.671	0.000	0.000	0.000	0.000
36	A	5950	THR	0	-0.011	-0.010	9.497	-0.168	-0.168	0.000	0.000	0.000	0.000
37	A	5951	GLY	0	0.037	-0.004	12.688	0.090	0.090	0.000	0.000	0.000	0.000
38	A	5952	ALA	0	-0.027	-0.026	15.984	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	5953	PHE	0	-0.082	-0.050	18.274	0.027	0.027	0.000	0.000	0.000	0.000
40	A	5954	GLY	0	0.053	0.039	16.338	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	5955	VAL	0	0.011	0.012	10.486	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	5956	VAL	0	0.041	0.029	8.056	0.056	0.056	0.000	0.000	0.000	0.000
43	A	5957	HIS	1	0.762	0.862	6.798	2.107	2.107	0.000	0.000	0.000	0.000
44	A	5958	ARG	1	0.846	0.934	2.666	4.765	5.937	0.409	-0.323	-1.258	-0.001
45	A	5959	VAL	0	-0.035	-0.023	5.174	0.254	0.284	-0.001	-0.001	-0.028	0.000
46	A	5960	THR	0	-0.006	-0.031	8.309	0.018	0.018	0.000	0.000	0.000	0.000
47	A	5961	GLU	-1	-0.843	-0.914	10.398	-0.359	-0.359	0.000	0.000	0.000	0.000
48	A	5962	ARG	1	0.936	0.987	13.780	0.644	0.644	0.000	0.000	0.000	0.000
49	A	5963	ALA	0	-0.050	-0.015	16.127	0.043	0.043	0.000	0.000	0.000	0.000
50	A	5964	THR	0	-0.070	-0.055	15.048	0.050	0.050	0.000	0.000	0.000	0.000
51	A	5965	GLY	0	0.013	0.017	13.660	0.066	0.066	0.000	0.000	0.000	0.000
52	A	5966	ASN	0	-0.054	-0.031	11.137	0.101	0.101	0.000	0.000	0.000	0.000
53	A	5967	ASN	0	-0.020	-0.002	5.846	-0.553	-0.553	0.000	0.000	0.000	0.000
54	A	5968	PHE	0	-0.013	0.005	7.954	0.255	0.255	0.000	0.000	0.000	0.000
55	A	5969	ALA	0	0.009	-0.001	7.319	-0.541	-0.541	0.000	0.000	0.000	0.000
56	A	5970	ALA	0	-0.004	0.013	8.646	0.270	0.270	0.000	0.000	0.000	0.000
57	A	5971	LYS	1	0.814	0.910	10.781	0.253	0.253	0.000	0.000	0.000	0.000
58	A	5972	PHE	0	-0.030	-0.038	11.300	0.007	0.007	0.000	0.000	0.000	0.000
59	A	5973	VAL	0	-0.021	-0.009	15.395	0.039	0.039	0.000	0.000	0.000	0.000
60	A	5974	MET	0	0.007	0.009	17.683	0.020	0.020	0.000	0.000	0.000	0.000
61	A	5975	THR	0	-0.035	-0.040	21.114	0.027	0.027	0.000	0.000	0.000	0.000
62	A	5976	PRO	0	-0.011	-0.002	24.567	0.000	0.000	0.000	0.000	0.000	0.000
63	A	5977	HIS	0	0.027	0.033	27.650	0.009	0.009	0.000	0.000	0.000	0.000
64	A	5978	GLU	-1	-0.758	-0.858	29.712	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	5979	SER	0	-0.021	-0.025	30.295	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	5980	ASP	-1	-0.897	-0.943	26.477	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	5981	LYS	1	0.918	0.945	25.734	0.298	0.298	0.000	0.000	0.000	0.000
68	A	5982	GLU	-1	-0.865	-0.917	26.907	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	5983	THR	0	-0.073	-0.055	27.673	0.006	0.006	0.000	0.000	0.000	0.000
70	A	5984	VAL	0	0.085	0.049	22.449	0.006	0.006	0.000	0.000	0.000	0.000
71	A	5985	ARG	1	0.784	0.845	24.351	0.240	0.240	0.000	0.000	0.000	0.000
72	A	5986	LYS	1	0.851	0.935	25.902	0.168	0.168	0.000	0.000	0.000	0.000
73	A	5987	GLU	-1	-0.701	-0.825	20.075	-0.306	-0.306	0.000	0.000	0.000	0.000
74	A	5988	ILE	0	0.060	0.022	21.001	0.008	0.008	0.000	0.000	0.000	0.000
75	A	5989	GLN	0	-0.026	-0.008	23.117	0.011	0.011	0.000	0.000	0.000	0.000
76	A	5990	THR	0	-0.080	-0.056	24.698	0.020	0.020	0.000	0.000	0.000	0.000
77	A	5991	MET	0	0.000	-0.006	18.622	0.005	0.005	0.000	0.000	0.000	0.000
78	A	5992	SER	0	-0.026	0.002	22.125	0.012	0.012	0.000	0.000	0.000	0.000
79	A	5993	VAL	0	-0.041	-0.037	23.449	0.014	0.014	0.000	0.000	0.000	0.000
80	A	5994	LEU	0	-0.054	-0.019	23.276	0.018	0.018	0.000	0.000	0.000	0.000
81	A	5995	ARG	1	0.934	0.977	21.148	0.157	0.157	0.000	0.000	0.000	0.000
82	A	5996	HIS	0	0.049	0.021	20.303	0.021	0.021	0.000	0.000	0.000	0.000
83	A	5997	PRO	0	-0.009	0.009	17.829	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	5998	THR	0	0.015	-0.005	17.488	0.013	0.013	0.000	0.000	0.000	0.000
85	A	5999	LEU	0	-0.069	-0.037	17.804	0.006	0.006	0.000	0.000	0.000	0.000
86	A	6000	VAL	0	0.003	0.041	12.531	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	6001	ASN	0	-0.027	-0.017	14.761	0.018	0.018	0.000	0.000	0.000	0.000
88	A	6002	LEU	0	0.015	0.001	14.834	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	6003	HIS	0	-0.053	-0.037	14.737	0.104	0.104	0.000	0.000	0.000	0.000
90	A	6004	ASP	-1	-0.746	-0.852	16.237	-0.420	-0.420	0.000	0.000	0.000	0.000
91	A	6005	ALA	0	-0.015	-0.012	17.132	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	6006	PHE	0	-0.010	0.005	17.141	0.011	0.011	0.000	0.000	0.000	0.000
93	A	6007	GLU	-1	-0.792	-0.887	20.760	-0.298	-0.298	0.000	0.000	0.000	0.000
94	A	6008	ASP	-1	-0.866	-0.934	21.807	-0.462	-0.462	0.000	0.000	0.000	0.000
95	A	6009	ASP	-1	-0.981	-0.989	23.792	-0.269	-0.269	0.000	0.000	0.000	0.000
96	A	6010	ASN	0	-0.123	-0.068	25.351	0.006	0.006	0.000	0.000	0.000	0.000
97	A	6011	GLU	-1	-0.880	-0.954	17.670	-0.701	-0.701	0.000	0.000	0.000	0.000
98	A	6012	MET	0	-0.054	-0.008	19.994	0.039	0.039	0.000	0.000	0.000	0.000
99	A	6013	VAL	0	0.014	0.030	14.656	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	6014	MET	0	-0.057	-0.011	16.101	0.050	0.050	0.000	0.000	0.000	0.000
101	A	6015	ILE	0	0.008	-0.013	12.001	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	6016	TYR	0	0.037	0.029	11.513	0.087	0.087	0.000	0.000	0.000	0.000
103	A	6017	GLU	-1	-0.785	-0.865	10.949	-0.268	-0.268	0.000	0.000	0.000	0.000
104	A	6018	PHE	0	-0.028	-0.025	2.348	-2.017	-0.532	1.543	-0.814	-2.214	0.000
105	A	6019	MET	0	-0.037	-0.030	6.513	0.128	0.128	0.000	0.000	0.000	0.000
106	A	6020	SER	0	0.000	-0.022	3.005	-0.559	0.068	0.184	-0.220	-0.592	0.000
107	A	6021	GLY	0	-0.021	-0.005	4.572	-0.093	0.015	-0.001	-0.007	-0.101	0.000
108	A	6022	GLY	0	0.016	-0.006	7.667	0.002	0.002	0.000	0.000	0.000	0.000
109	A	6023	GLU	-1	-0.864	-0.920	9.728	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	6024	LEU	0	0.030	-0.002	13.259	0.027	0.027	0.000	0.000	0.000	0.000
111	A	6025	PHE	0	0.025	0.010	16.053	0.025	0.025	0.000	0.000	0.000	0.000
112	A	6026	GLU	-1	-0.852	-0.935	10.829	0.231	0.231	0.000	0.000	0.000	0.000
113	A	6027	LYS	1	0.879	0.962	12.485	-0.258	-0.258	0.000	0.000	0.000	0.000
114	A	6028	VAL	0	0.005	-0.006	14.041	0.025	0.025	0.000	0.000	0.000	0.000
115	A	6029	ALA	0	-0.085	-0.043	17.100	0.006	0.006	0.000	0.000	0.000	0.000
116	A	6030	ASP	-1	-0.867	-0.931	12.711	0.462	0.462	0.000	0.000	0.000	0.000
117	A	6031	GLU	-1	-0.956	-0.965	15.945	0.231	0.231	0.000	0.000	0.000	0.000
118	A	6032	HIS	0	-0.071	-0.039	15.042	0.008	0.008	0.000	0.000	0.000	0.000
119	A	6033	ASN	0	-0.029	-0.024	15.303	0.036	0.036	0.000	0.000	0.000	0.000
120	A	6034	LYS	1	0.865	0.934	17.427	-0.297	-0.297	0.000	0.000	0.000	0.000
121	A	6035	MET	0	0.036	0.052	20.654	0.003	0.003	0.000	0.000	0.000	0.000
122	A	6036	SER	0	0.056	0.015	21.941	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	6037	GLU	-1	-0.718	-0.851	24.766	0.086	0.086	0.000	0.000	0.000	0.000
124	A	6038	ASP	-1	-0.862	-0.947	26.248	0.125	0.125	0.000	0.000	0.000	0.000
125	A	6039	GLU	-1	-0.828	-0.873	19.833	0.226	0.226	0.000	0.000	0.000	0.000
126	A	6040	ALA	0	0.068	0.026	22.336	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	6041	VAL	0	-0.005	0.014	23.424	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	6042	GLU	-1	-0.808	-0.900	21.395	0.120	0.120	0.000	0.000	0.000	0.000
129	A	6043	TYR	0	-0.069	-0.065	18.290	0.003	0.003	0.000	0.000	0.000	0.000
130	A	6044	MET	0	0.022	-0.011	21.014	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	6045	ARG	1	0.780	0.886	24.049	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	6046	GLN	0	-0.061	-0.048	18.203	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	6047	VAL	0	0.012	0.006	20.759	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	6048	CYS	0	-0.013	-0.014	22.328	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	6049	LYS	1	0.987	0.980	23.507	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	6050	GLY	0	0.054	0.032	22.424	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	6051	LEU	0	0.031	0.013	23.304	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	6052	CYS	0	-0.076	-0.040	26.112	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	6053	HIS	0	0.019	0.027	23.966	0.006	0.006	0.000	0.000	0.000	0.000
140	A	6054	MET	0	0.030	0.027	23.038	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	6055	HIS	1	0.769	0.856	27.232	0.040	0.040	0.000	0.000	0.000	0.000
142	A	6056	GLU	-1	-0.837	-0.879	30.022	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	6057	ASN	0	-0.087	-0.054	28.330	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	6058	ASN	0	-0.047	-0.023	31.098	0.000	0.000	0.000	0.000	0.000	0.000
145	A	6059	TYR	0	0.028	0.012	28.322	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	6060	VAL	0	-0.050	-0.029	29.478	0.009	0.009	0.000	0.000	0.000	0.000
147	A	6061	HIS	0	0.050	0.009	21.207	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	6062	LEU	0	-0.005	-0.015	26.509	0.010	0.010	0.000	0.000	0.000	0.000
149	A	6063	ASP	-1	-0.835	-0.875	23.256	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	6064	LEU	0	-0.004	0.008	22.047	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	6065	LYS	1	0.866	0.911	20.844	0.110	0.110	0.000	0.000	0.000	0.000
152	A	6066	PRO	0	0.016	0.012	19.552	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	6067	GLU	-1	-0.732	-0.849	16.860	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	6068	ASN	0	-0.066	-0.034	15.862	0.001	0.001	0.000	0.000	0.000	0.000
155	A	6069	ILE	0	-0.005	-0.010	16.368	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	6070	MET	0	-0.003	0.022	9.775	0.022	0.022	0.000	0.000	0.000	0.000
157	A	6071	PHE	0	0.042	0.017	10.965	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	6072	THR	0	0.031	0.031	9.277	0.044	0.044	0.000	0.000	0.000	0.000
159	A	6073	THR	0	-0.012	-0.013	6.616	0.019	0.019	0.000	0.000	0.000	0.000
160	A	6074	LYS	1	0.896	0.925	6.192	-0.358	-0.358	0.000	0.000	0.000	0.000
161	A	6075	ARG	1	0.903	0.951	7.773	-1.488	-1.488	0.000	0.000	0.000	0.000
162	A	6076	SER	0	-0.027	0.022	10.427	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	6077	ASN	0	0.007	-0.024	12.677	0.005	0.005	0.000	0.000	0.000	0.000
164	A	6078	GLU	-1	-0.914	-0.959	13.538	0.076	0.076	0.000	0.000	0.000	0.000
165	A	6079	LEU	0	-0.038	0.030	13.433	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	6080	LYS	1	0.857	0.908	13.162	0.029	0.029	0.000	0.000	0.000	0.000
167	A	6081	LEU	0	-0.069	-0.040	15.713	0.004	0.004	0.000	0.000	0.000	0.000
168	A	6082	ILE	0	0.037	-0.014	12.325	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	6083	ASP	-1	-0.836	-0.921	15.443	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	6084	PHE	0	0.020	-0.003	17.942	0.035	0.035	0.000	0.000	0.000	0.000
171	A	6085	GLY	0	0.040	0.021	21.491	0.006	0.006	0.000	0.000	0.000	0.000
172	A	6086	LEU	0	-0.062	-0.039	23.443	0.003	0.003	0.000	0.000	0.000	0.000
173	A	6087	THR	0	-0.006	0.040	23.967	0.011	0.011	0.000	0.000	0.000	0.000
174	A	6088	ALA	0	-0.007	0.005	27.068	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	6089	HIS	0	0.026	0.002	29.966	0.013	0.013	0.000	0.000	0.000	0.000
176	A	6090	LEU	0	-0.001	0.007	32.543	0.000	0.000	0.000	0.000	0.000	0.000
177	A	6091	ASP	-1	-0.844	-0.925	35.474	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	6092	PRO	0	-0.024	-0.013	38.481	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	6093	LYS	1	0.829	0.915	40.991	0.074	0.074	0.000	0.000	0.000	0.000
180	A	6094	GLN	0	-0.050	-0.010	35.348	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	6095	SER	0	-0.016	0.004	38.665	0.004	0.004	0.000	0.000	0.000	0.000
182	A	6096	VAL	0	0.023	-0.001	33.512	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	6097	LYS	1	0.861	0.916	32.652	0.118	0.118	0.000	0.000	0.000	0.000
184	A	6098	VAL	0	0.026	0.005	31.266	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	6099	THR	0	0.025	-0.007	27.740	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	6100	THR	0	0.009	-0.002	30.836	0.005	0.005	0.000	0.000	0.000	0.000
187	A	6101	GLY	0	-0.010	0.006	28.354	0.006	0.006	0.000	0.000	0.000	0.000
188	A	6102	THR	0	0.039	0.043	24.918	0.001	0.001	0.000	0.000	0.000	0.000
189	A	6103	ALA	0	0.073	0.029	28.234	0.004	0.004	0.000	0.000	0.000	0.000
190	A	6104	GLU	-1	-0.889	-0.954	26.205	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	6105	PHE	0	-0.007	-0.037	24.352	0.006	0.006	0.000	0.000	0.000	0.000
192	A	6106	ALA	0	-0.054	0.001	29.003	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	6107	ALA	0	0.035	0.012	31.710	0.006	0.006	0.000	0.000	0.000	0.000
194	A	6108	PRO	0	0.044	0.005	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	6109	GLU	-1	-0.707	-0.836	36.654	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	6110	VAL	0	0.072	0.026	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	6111	ALA	0	0.018	0.033	37.034	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	6112	GLU	-1	-0.939	-0.981	38.440	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	6113	GLY	0	-0.038	-0.014	40.503	0.000	0.000	0.000	0.000	0.000	0.000
200	A	6114	LYS	1	0.698	0.871	41.590	0.024	0.024	0.000	0.000	0.000	0.000
201	A	6115	PRO	0	-0.027	-0.023	40.111	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	6116	VAL	0	0.007	0.004	35.254	0.003	0.003	0.000	0.000	0.000	0.000
203	A	6117	GLY	0	0.053	0.005	35.865	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	6118	TYR	0	-0.047	-0.021	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	6119	TYR	0	-0.003	-0.030	32.830	0.002	0.002	0.000	0.000	0.000	0.000
206	A	6120	THR	0	-0.018	-0.019	32.593	0.003	0.003	0.000	0.000	0.000	0.000
207	A	6121	ASP	-1	-0.783	-0.877	28.185	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	6122	MET	0	-0.003	0.014	29.466	0.006	0.006	0.000	0.000	0.000	0.000
209	A	6123	TRP	0	0.007	0.013	30.840	0.008	0.008	0.000	0.000	0.000	0.000
210	A	6124	SER	0	0.033	0.010	26.976	0.004	0.004	0.000	0.000	0.000	0.000
211	A	6125	VAL	0	-0.032	-0.010	26.809	0.008	0.008	0.000	0.000	0.000	0.000
212	A	6126	GLY	0	0.066	0.037	28.120	0.010	0.010	0.000	0.000	0.000	0.000
213	A	6127	VAL	0	0.024	0.006	27.797	0.009	0.009	0.000	0.000	0.000	0.000
214	A	6128	LEU	0	0.000	0.011	21.679	0.008	0.008	0.000	0.000	0.000	0.000
215	A	6129	SER	0	-0.009	-0.021	25.330	0.012	0.012	0.000	0.000	0.000	0.000
216	A	6130	TYR	0	0.113	0.048	26.964	0.010	0.010	0.000	0.000	0.000	0.000
217	A	6131	ILE	0	-0.043	0.013	24.745	0.008	0.008	0.000	0.000	0.000	0.000
218	A	6132	LEU	0	-0.033	-0.030	20.868	0.011	0.011	0.000	0.000	0.000	0.000
219	A	6133	LEU	0	-0.094	-0.051	24.244	0.015	0.015	0.000	0.000	0.000	0.000
220	A	6134	SER	0	-0.056	-0.045	27.174	0.008	0.008	0.000	0.000	0.000	0.000
221	A	6135	GLY	0	-0.004	-0.014	25.573	0.006	0.006	0.000	0.000	0.000	0.000
222	A	6136	LEU	0	-0.070	-0.043	26.499	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	6137	SER	0	0.043	0.021	28.977	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	6138	PRO	0	-0.027	-0.021	30.052	0.002	0.002	0.000	0.000	0.000	0.000
225	A	6139	PHE	0	0.019	-0.010	32.561	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	6140	GLY	0	0.014	0.020	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	6141	GLY	0	0.061	0.060	32.029	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	6142	GLU	-1	-0.973	-0.973	32.985	0.002	0.002	0.000	0.000	0.000	0.000
229	A	6143	ASN	0	-0.021	-0.051	35.289	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	6144	ASP	-1	-0.909	-0.932	31.108	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	6145	ASP	-1	-0.852	-0.924	34.186	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	6146	GLU	-1	-0.811	-0.903	37.637	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	6147	THR	0	-0.053	-0.047	31.970	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	6148	LEU	0	0.013	-0.001	34.292	0.001	0.001	0.000	0.000	0.000	0.000
235	A	6149	ARG	1	0.651	0.826	36.903	0.023	0.023	0.000	0.000	0.000	0.000
236	A	6150	ASN	0	0.029	0.017	37.673	0.001	0.001	0.000	0.000	0.000	0.000
237	A	6151	VAL	0	0.042	0.032	34.727	0.002	0.002	0.000	0.000	0.000	0.000
238	A	6152	LYS	1	0.817	0.909	38.030	0.035	0.035	0.000	0.000	0.000	0.000
239	A	6153	SER	0	-0.063	-0.051	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	6154	CYS	0	-0.126	-0.052	39.559	0.003	0.003	0.000	0.000	0.000	0.000
241	A	6155	ASP	-1	-0.861	-0.889	40.031	0.002	0.002	0.000	0.000	0.000	0.000
242	A	6156	TRP	0	0.005	-0.012	36.091	0.003	0.003	0.000	0.000	0.000	0.000
243	A	6157	ASN	0	-0.095	-0.066	37.663	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	6158	MET	0	0.026	0.034	37.345	0.001	0.001	0.000	0.000	0.000	0.000
245	A	6159	ASP	-1	-0.895	-0.961	38.205	0.035	0.035	0.000	0.000	0.000	0.000
246	A	6160	ASP	-1	-0.787	-0.877	34.834	0.058	0.058	0.000	0.000	0.000	0.000
247	A	6161	SER	0	-0.010	-0.001	36.592	0.006	0.006	0.000	0.000	0.000	0.000
248	A	6162	ALA	0	-0.002	0.018	31.915	0.005	0.005	0.000	0.000	0.000	0.000
249	A	6163	PHE	0	0.006	-0.031	32.991	0.007	0.007	0.000	0.000	0.000	0.000
250	A	6164	SER	0	-0.086	-0.052	35.521	0.001	0.001	0.000	0.000	0.000	0.000
251	A	6165	GLY	0	-0.052	-0.024	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	6166	ILE	0	-0.009	0.014	31.700	0.005	0.005	0.000	0.000	0.000	0.000
253	A	6167	SER	0	-0.004	-0.018	33.249	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	6168	GLU	-1	-0.856	-0.943	35.875	0.046	0.046	0.000	0.000	0.000	0.000
255	A	6169	ASP	-1	-0.892	-0.939	35.135	0.058	0.058	0.000	0.000	0.000	0.000
256	A	6170	GLY	0	0.094	0.052	33.371	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	6171	LYS	1	0.867	0.933	34.001	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	6172	ASP	-1	-0.801	-0.881	36.513	0.026	0.026	0.000	0.000	0.000	0.000
259	A	6173	PHE	0	0.050	0.011	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	6174	ILE	0	0.004	0.000	30.357	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	6175	ARG	1	0.846	0.904	34.012	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	6176	LYS	1	0.767	0.870	36.848	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	6177	LEU	0	-0.060	-0.034	31.352	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	6178	LEU	0	-0.044	-0.007	32.512	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	6179	LEU	0	-0.015	0.007	36.354	0.000	0.000	0.000	0.000	0.000	0.000
266	A	6180	ALA	0	0.063	0.021	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	6181	ASP	-1	-0.880	-0.940	41.012	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	6182	PRO	0	0.053	0.030	39.675	0.002	0.002	0.000	0.000	0.000	0.000
269	A	6183	ASN	0	-0.096	-0.049	40.181	0.000	0.000	0.000	0.000	0.000	0.000
270	A	6184	THR	0	-0.080	-0.049	42.006	0.003	0.003	0.000	0.000	0.000	0.000
271	A	6185	ARG	1	0.746	0.861	35.831	0.021	0.021	0.000	0.000	0.000	0.000
272	A	6186	MET	0	-0.010	0.012	34.168	0.000	0.000	0.000	0.000	0.000	0.000
273	A	6187	THR	0	0.037	0.018	35.480	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	6188	ILE	0	0.023	0.007	27.875	0.004	0.004	0.000	0.000	0.000	0.000
275	A	6189	HIS	0	-0.061	-0.042	32.218	0.005	0.005	0.000	0.000	0.000	0.000
276	A	6190	GLN	0	0.069	0.037	34.039	0.003	0.003	0.000	0.000	0.000	0.000
277	A	6191	ALA	0	0.000	-0.015	31.862	0.005	0.005	0.000	0.000	0.000	0.000
278	A	6192	LEU	0	-0.044	-0.028	28.029	0.007	0.007	0.000	0.000	0.000	0.000
279	A	6193	GLU	-1	-0.991	-0.987	32.036	0.019	0.019	0.000	0.000	0.000	0.000
280	A	6194	HIS	0	-0.038	-0.012	34.167	0.005	0.005	0.000	0.000	0.000	0.000
281	A	6195	PRO	0	0.010	-0.015	34.145	0.004	0.004	0.000	0.000	0.000	0.000
282	A	6196	TRP	0	-0.015	-0.011	27.215	0.004	0.004	0.000	0.000	0.000	0.000
283	A	6197	LEU	0	0.013	0.010	27.742	0.008	0.008	0.000	0.000	0.000	0.000
284	A	6198	THR	0	-0.068	-0.011	30.458	0.006	0.006	0.000	0.000	0.000	0.000
285	A	6199	PRO	0	0.009	-0.012	30.717	0.001	0.001	0.000	0.000	0.000	0.000
286	A	6200	GLY	0	0.011	0.007	32.874	0.002	0.002	0.000	0.000	0.000	0.000
287	A	6201	ASN	0	-0.064	-0.030	36.604	0.000	0.000	0.000	0.000	0.000	0.000
288	A	6202	ALA	0	0.029	0.021	32.762	0.003	0.003	0.000	0.000	0.000	0.000
289	A	6203	PRO	0	-0.047	-0.021	34.193	0.004	0.004	0.000	0.000	0.000	0.000
290	A	6204	GLY	0	0.030	0.015	33.651	0.005	0.005	0.000	0.000	0.000	0.000
291	A	6205	ARG	1	0.863	0.936	31.007	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	6206	ASP	-1	-0.890	-0.949	28.626	0.145	0.145	0.000	0.000	0.000	0.000
293	A	6207	SER	0	-0.071	-0.039	28.322	0.012	0.012	0.000	0.000	0.000	0.000
294	A	6208	GLN	0	-0.004	0.003	24.673	0.006	0.006	0.000	0.000	0.000	0.000
295	A	6209	ILE	0	0.021	0.014	25.055	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	6210	PRO	0	-0.041	-0.026	24.526	0.015	0.015	0.000	0.000	0.000	0.000
297	A	6211	SER	0	0.025	0.028	20.083	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	6212	SER	0	0.031	0.012	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	6213	ARG	1	0.892	0.946	24.247	-0.112	-0.112	0.000	0.000	0.000	0.000
300	A	6214	TYR	0	0.026	0.015	22.091	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	6215	THR	0	-0.019	-0.031	21.605	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	6216	LYS	1	0.987	1.022	22.732	-0.049	-0.049	0.000	0.000	0.000	0.000
303	A	6217	ILE	0	0.002	0.005	22.864	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	6218	ARG	1	0.816	0.891	16.967	-0.195	-0.195	0.000	0.000	0.000	0.000
305	A	6219	ASP	-1	-0.830	-0.926	19.363	0.077	0.077	0.000	0.000	0.000	0.000
306	A	6220	SER	0	-0.042	-0.026	21.510	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	6221	ILE	0	-0.049	-0.022	17.793	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	6222	LYN	0	0.022	0.036	15.765	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	6223	THR	0	-0.024	-0.017	18.382	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	6224	LYS	1	0.831	0.942	20.843	0.019	0.019	0.000	0.000	0.000	0.000
311	A	6225	TYR	0	-0.073	-0.080	16.743	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	6226	ASP	-1	-0.903	-0.953	17.709	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	6227	ALA	0	-0.037	0.000	18.857	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	6228	TRP	0	-0.081	-0.039	15.502	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	6229	PRO	0	-0.027	-0.016	11.818	0.034	0.034	0.000	0.000	0.000	0.000
316	A	6230	GLU	-1	-0.937	-0.962	9.789	0.080	0.080	0.000	0.000	0.000	0.000
317	A	6231	PRO	0	-0.061	-0.020	8.482	-0.062	-0.062	0.000	0.000	0.000	0.000
318	A	6232	LEU	0	-0.027	0.006	3.724	-0.204	0.068	0.002	-0.035	-0.239	0.000
319	A	6233	PRO	0	0.024	0.006	2.860	-3.645	-0.351	1.949	-1.173	-4.069	0.004
320	A	6234	PRO	0	0.074	0.006	4.836	-0.557	-0.430	0.000	-0.021	-0.106	0.000
321	A	6235	LEU	0	0.037	0.021	7.084	-0.148	-0.148	0.000	0.000	0.000	0.000
322	A	6236	GLY	0	0.003	-0.004	8.512	-0.188	-0.188	0.000	0.000	0.000	0.000
323	A	6237	ARG	1	0.902	0.957	9.688	-0.045	-0.045	0.000	0.000	0.000	0.000
324	A	6238	ILE	0	0.064	0.029	11.491	0.004	0.004	0.000	0.000	0.000	0.000
325	A	6239	SER	0	-0.024	-0.003	12.521	0.030	0.030	0.000	0.000	0.000	0.000
326	A	6240	ASN	0	-0.006	0.005	14.548	0.027	0.027	0.000	0.000	0.000	0.000
327	A	6241	TYR	0	-0.181	-0.056	15.404	0.040	0.040	0.000	0.000	0.000	0.000
328	A	6242	SER	0	0.103	0.026	18.430	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	6243	SER	0	-0.066	-0.059	21.035	0.035	0.035	0.000	0.000	0.000	0.000
330	A	6244	LEU	0	-0.022	-0.009	22.698	0.025	0.025	0.000	0.000	0.000	0.000
331	A	6245	ARG	1	0.786	0.895	21.566	0.190	0.190	0.000	0.000	0.000	0.000
332	A	6246	LYS	1	0.863	0.924	26.614	0.176	0.176	0.000	0.000	0.000	0.000
333	A	6247	HIS	0	0.029	0.026	28.091	0.025	0.025	0.000	0.000	0.000	0.000
334	A	6248	ARG	1	0.812	0.905	23.995	0.240	0.240	0.000	0.000	0.000	0.000
335	A	6249	PRO	0	0.022	-0.006	30.565	0.004	0.004	0.000	0.000	0.000	0.000
336	A	6250	GLN	0	-0.016	-0.008	32.835	0.002	0.002	0.000	0.000	0.000	0.000
337	A	6251	GLU	-1	-0.812	-0.877	25.332	-0.190	-0.190	0.000	0.000	0.000	0.000
338	A	6252	TYR	0	0.018	-0.018	23.581	0.000	0.000	0.000	0.000	0.000	0.000
339	A	6253	SER	0	-0.029	0.000	29.039	0.009	0.009	0.000	0.000	0.000	0.000
340	A	6254	ILE	0	-0.078	-0.033	28.584	0.005	0.005	0.000	0.000	0.000	0.000
341	A	6255	ARG	1	0.946	0.959	32.795	0.069	0.069	0.000	0.000	0.000	0.000
342	A	6256	ASP	-1	-0.876	-0.910	35.713	-0.101	-0.101	0.000	0.000	0.000	0.000
343	A	6257	ALA	0	0.037	0.017	36.983	0.006	0.006	0.000	0.000	0.000	0.000
344	A	6258	PHE	0	-0.027	-0.021	38.660	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	6259	TRP	0	0.098	0.055	32.779	0.004	0.004	0.000	0.000	0.000	0.000
346	A	6260	ASP	-1	-0.782	-0.845	39.439	-0.033	-0.033	0.000	0.000	0.000	0.000
347	A	6261	ARG	1	0.934	0.967	41.503	0.042	0.042	0.000	0.000	0.000	0.000
348	A	6262	SER	0	-0.073	-0.070	43.813	0.000	0.000	0.000	0.000	0.000	0.000
349	A	6263	GLU	-1	-0.801	-0.944	37.615	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	6264	ALA	0	-0.006	0.032	39.750	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	6265	GLN	0	-0.081	-0.021	41.084	0.003	0.003	0.000	0.000	0.000	0.000
352	A	6266	PRO	0	0.011	-0.001	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	6267	ARG	1	0.856	0.916	34.194	0.042	0.042	0.000	0.000	0.000	0.000
354	A	6268	PHE	0	-0.028	-0.015	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	6269	ILE	0	-0.004	-0.002	35.639	0.001	0.001	0.000	0.000	0.000	0.000
356	A	6270	VAL	0	-0.004	0.006	38.680	0.004	0.004	0.000	0.000	0.000	0.000
357	A	6271	LYS	1	0.889	0.912	41.046	0.001	0.001	0.000	0.000	0.000	0.000
358	A	6272	PRO	0	-0.010	-0.011	44.489	0.002	0.002	0.000	0.000	0.000	0.000
359	A	6273	TYR	0	-0.004	0.027	46.433	0.001	0.001	0.000	0.000	0.000	0.000
360	A	6274	GLY	0	0.066	0.012	48.491	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	6275	THR	0	-0.088	-0.078	51.794	0.001	0.001	0.000	0.000	0.000	0.000
362	A	6276	GLU	-1	-0.800	-0.869	54.268	0.012	0.012	0.000	0.000	0.000	0.000
363	A	6277	VAL	0	-0.041	-0.035	56.534	0.001	0.001	0.000	0.000	0.000	0.000
364	A	6278	GLY	0	0.073	0.057	59.086	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	6279	GLU	-1	-0.814	-0.910	62.328	0.005	0.005	0.000	0.000	0.000	0.000
366	A	6280	GLY	0	-0.058	-0.023	64.626	0.001	0.001	0.000	0.000	0.000	0.000
367	A	6281	GLN	0	-0.009	-0.002	58.397	0.000	0.000	0.000	0.000	0.000	0.000
368	A	6282	SER	0	0.004	0.016	57.469	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	6283	ALA	0	-0.001	-0.007	55.117	0.001	0.001	0.000	0.000	0.000	0.000
370	A	6284	ASN	0	-0.008	0.001	50.406	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	6285	PHE	0	0.060	0.042	49.804	0.001	0.001	0.000	0.000	0.000	0.000
372	A	6286	TYR	0	-0.016	-0.002	44.472	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	6287	CYS	0	-0.018	-0.008	43.461	0.000	0.000	0.000	0.000	0.000	0.000
374	A	6288	ARG	1	0.908	0.941	33.675	0.017	0.017	0.000	0.000	0.000	0.000
375	A	6289	VAL	0	-0.043	-0.022	40.566	0.001	0.001	0.000	0.000	0.000	0.000
376	A	6290	ILE	0	0.035	0.021	35.119	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	6291	ALA	0	0.013	-0.011	38.453	0.003	0.003	0.000	0.000	0.000	0.000
378	A	6292	SER	0	0.023	0.040	37.321	0.000	0.000	0.000	0.000	0.000	0.000
379	A	6293	SER	0	-0.045	-0.026	38.553	0.000	0.000	0.000	0.000	0.000	0.000
380	A	6294	PRO	0	0.042	-0.001	41.878	0.003	0.003	0.000	0.000	0.000	0.000
381	A	6295	PRO	0	0.005	0.010	42.546	0.001	0.001	0.000	0.000	0.000	0.000
382	A	6296	VAL	0	-0.037	0.002	45.700	0.000	0.000	0.000	0.000	0.000	0.000
383	A	6297	VAL	0	0.002	-0.016	46.179	0.001	0.001	0.000	0.000	0.000	0.000
384	A	6298	THR	0	-0.060	-0.039	49.351	0.000	0.000	0.000	0.000	0.000	0.000
385	A	6299	TRP	0	0.035	0.013	48.787	0.001	0.001	0.000	0.000	0.000	0.000
386	A	6300	HIS	0	0.001	0.002	54.557	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	6301	LYS	1	0.845	0.938	57.283	0.003	0.003	0.000	0.000	0.000	0.000
388	A	6302	ASP	-1	-0.837	-0.914	59.893	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	6303	ASP	-1	-0.889	-0.939	60.775	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	6304	ARG	1	0.936	0.973	61.472	0.008	0.008	0.000	0.000	0.000	0.000
391	A	6305	GLU	-1	-0.852	-0.927	56.515	-0.016	-0.016	0.000	0.000	0.000	0.000
392	A	6306	LEU	0	-0.019	0.002	57.873	0.000	0.000	0.000	0.000	0.000	0.000
393	A	6307	LYS	1	0.991	0.988	57.758	0.018	0.018	0.000	0.000	0.000	0.000
394	A	6308	GLN	0	0.023	0.000	54.727	0.001	0.001	0.000	0.000	0.000	0.000
395	A	6309	SER	0	-0.038	-0.012	57.969	0.000	0.000	0.000	0.000	0.000	0.000
396	A	6310	VAL	0	0.041	0.001	59.779	0.000	0.000	0.000	0.000	0.000	0.000
397	A	6311	LYS	1	0.757	0.870	61.325	0.003	0.003	0.000	0.000	0.000	0.000
398	A	6312	TYR	0	0.027	0.008	57.515	0.000	0.000	0.000	0.000	0.000	0.000
399	A	6313	MET	0	-0.011	-0.002	53.743	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	6314	LYS	1	0.871	0.934	51.444	0.016	0.016	0.000	0.000	0.000	0.000
401	A	6315	ARG	1	0.857	0.915	46.803	0.006	0.006	0.000	0.000	0.000	0.000
402	A	6316	TYR	0	0.026	-0.005	46.260	0.000	0.000	0.000	0.000	0.000	0.000
403	A	6317	ASN	0	-0.039	0.003	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	6318	GLY	0	0.069	0.036	38.887	0.001	0.001	0.000	0.000	0.000	0.000
405	A	6319	ASN	0	0.049	0.029	35.320	0.003	0.003	0.000	0.000	0.000	0.000
406	A	6320	ASP	-1	-0.871	-0.909	39.204	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	6321	TYR	0	-0.005	0.007	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	6322	GLY	0	-0.018	-0.028	45.429	0.003	0.003	0.000	0.000	0.000	0.000
409	A	6323	LEU	0	-0.087	-0.038	47.929	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	6324	THR	0	-0.031	-0.030	51.681	0.001	0.001	0.000	0.000	0.000	0.000
411	A	6325	ILE	0	0.005	-0.014	54.306	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	6326	ASN	0	-0.021	-0.016	57.960	0.001	0.001	0.000	0.000	0.000	0.000
413	A	6327	ARG	1	0.905	0.965	59.988	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	6328	VAL	0	0.045	0.028	60.284	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	6329	LYN	0	0.017	0.013	63.472	0.001	0.001	0.000	0.000	0.000	0.000
416	A	6330	GLY	0	0.031	0.005	65.509	0.000	0.000	0.000	0.000	0.000	0.000
417	A	6331	ASP	-1	-0.841	-0.936	66.107	0.001	0.001	0.000	0.000	0.000	0.000
418	A	6332	ASP	-1	-0.877	-0.922	62.494	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	6333	LYS	1	0.828	0.932	61.641	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	6334	GLY	0	0.002	-0.027	60.434	0.000	0.000	0.000	0.000	0.000	0.000
421	A	6335	GLU	-1	-0.865	-0.919	57.287	0.001	0.001	0.000	0.000	0.000	0.000
422	A	6336	TYR	0	-0.104	-0.066	55.352	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	6337	THR	0	0.090	0.036	54.083	0.000	0.000	0.000	0.000	0.000	0.000
424	A	6338	VAL	0	-0.056	-0.026	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	6339	ARG	1	0.783	0.886	50.741	0.014	0.014	0.000	0.000	0.000	0.000
426	A	6340	ALA	0	0.063	0.053	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	6341	LYS	1	0.924	0.962	48.384	0.027	0.027	0.000	0.000	0.000	0.000
428	A	6342	ASN	0	0.068	0.018	43.325	0.000	0.000	0.000	0.000	0.000	0.000
429	A	6343	SER	0	-0.021	-0.027	46.456	0.000	0.000	0.000	0.000	0.000	0.000
430	A	6344	TYR	0	-0.018	-0.001	42.188	0.001	0.001	0.000	0.000	0.000	0.000
431	A	6345	GLY	0	0.017	0.012	47.231	0.001	0.001	0.000	0.000	0.000	0.000
432	A	6346	THR	0	-0.093	-0.064	48.944	0.000	0.000	0.000	0.000	0.000	0.000
433	A	6347	LYS	1	0.916	0.987	44.190	0.026	0.026	0.000	0.000	0.000	0.000
434	A	6348	GLU	-1	-0.843	-0.926	48.452	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	6349	GLU	-1	-0.850	-0.891	46.119	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	6350	ILE	0	0.008	-0.017	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	6351	VAL	0	0.015	0.022	51.810	0.002	0.002	0.000	0.000	0.000	0.000
438	A	6352	PHE	0	-0.026	0.000	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	6353	LEU	0	-0.044	0.000	55.915	0.001	0.001	0.000	0.000	0.000	0.000
440	A	6354	ASN	0	-0.016	-0.021	56.973	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	6355	VAL	0	0.027	0.006	59.357	0.001	0.001	0.000	0.000	0.000	0.000
442	A	6356	THR	0	0.013	0.005	61.031	0.000	0.000	0.000	0.000	0.000	0.000
443	A	6357	ARG	1	0.832	0.899	63.655	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	6358	HIS	0	-0.001	-0.013	67.084	0.001	0.001	0.000	0.000	0.000	0.000
445	A	6359	SER	0	-0.050	-0.029	69.333	0.000	0.000	0.000	0.000	0.000	0.000
446	A	6360	GLU	-1	-0.935	-0.954	69.315	0.014	0.014	0.000	0.000	0.000	0.000
447	A	6361	PRO	0	-0.015	0.008	72.514	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)