FMO DATABASE

FMODB ID: RY1M8

Calculation Name: 1JEY-B-Xray372

Preferred Name: DNA-PK/Ku70/Ku85

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1JEY

Chain ID: B

ChEMBL ID: CHEMBL4106136

UniProt ID: P13010

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	530
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9852101.386627
FMO2-HF: Nuclear repulsion	9639540.409129
FMO2-HF: Total energy	-212560.977498
FMO2-MP2: Total energy	-213176.188548

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(B:6:ASN)

Summations of interaction energy for fragment #1(B:6:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.276	-13.588	14.421	-7.034	-7.074	-0.053

Interaction energy analysis for fragmet #1(B:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.065

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	B	8	ALA	0	-0.008	-0.007	3.853	0.555	2.188	-0.016	-0.790	-0.827	0.001
4	B	9	ALA	0	0.020	0.019	6.390	-0.060	-0.060	0.000	0.000	0.000	0.000
5	B	10	VAL	0	-0.002	-0.013	10.200	-0.213	-0.213	0.000	0.000	0.000	0.000
6	B	11	VAL	0	0.011	0.012	12.614	0.045	0.045	0.000	0.000	0.000	0.000
7	B	12	LEU	0	0.003	0.009	15.821	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	13	CYS	0	-0.010	0.000	18.491	0.014	0.014	0.000	0.000	0.000	0.000
9	B	14	MET	0	-0.033	-0.013	21.810	-0.035	-0.035	0.000	0.000	0.000	0.000
10	B	15	ASP	-1	-0.798	-0.877	24.624	0.120	0.120	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.029	-0.039	28.070	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	17	GLY	0	0.059	0.040	30.571	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	18	PHE	0	0.022	0.019	33.735	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	19	THR	0	-0.071	-0.067	34.665	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	20	MET	0	-0.006	0.021	28.392	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	21	SER	0	0.029	0.009	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	22	ASN	0	-0.065	-0.031	35.938	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	23	SER	0	-0.020	-0.010	37.510	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.026	0.021	37.429	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	25	PRO	0	-0.002	-0.009	40.464	0.000	0.000	0.000	0.000	0.000	0.000
21	B	26	GLY	0	-0.004	0.003	41.226	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.093	-0.049	35.870	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.826	-0.900	31.835	0.009	0.009	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.053	0.042	34.249	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	30	PRO	0	0.008	-0.012	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	31	PHE	0	0.053	0.032	29.348	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	32	GLU	-1	-0.806	-0.892	28.958	0.078	0.078	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.083	-0.057	28.408	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	34	ALA	0	0.031	0.019	25.124	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	35	LYS	1	0.904	0.959	24.082	-0.091	-0.091	0.000	0.000	0.000	0.000
31	B	36	LYS	1	0.807	0.899	24.429	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.021	-0.008	20.255	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	38	ILE	0	0.050	0.030	19.783	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	39	THR	0	-0.003	-0.017	19.633	0.021	0.021	0.000	0.000	0.000	0.000
35	B	40	MET	0	-0.086	-0.029	18.379	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	41	PHE	0	0.060	0.020	12.130	-0.038	-0.038	0.000	0.000	0.000	0.000
37	B	42	VAL	0	0.079	0.025	15.640	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	43	GLN	0	-0.010	-0.011	16.961	0.027	0.027	0.000	0.000	0.000	0.000
39	B	44	ARG	1	0.813	0.909	12.594	0.508	0.508	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.035	-0.024	9.142	-0.197	-0.197	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.023	0.030	13.362	0.103	0.103	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.026	-0.031	15.787	0.011	0.011	0.000	0.000	0.000	0.000
43	B	48	ALA	0	-0.093	-0.040	12.305	-0.066	-0.066	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.870	-0.913	12.191	0.061	0.061	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.076	-0.037	7.858	0.000	0.000	0.000	0.000	0.000	0.000
46	B	51	LYS	1	0.938	0.959	5.318	-2.427	-2.427	0.000	0.000	0.000	0.000
47	B	52	ASP	-1	-0.760	-0.872	6.236	1.396	1.396	0.000	0.000	0.000	0.000
48	B	53	GLU	-1	-0.842	-0.903	8.777	2.426	2.426	0.000	0.000	0.000	0.000
49	B	54	ILE	0	-0.037	-0.032	11.721	-0.063	-0.063	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.009	0.019	14.338	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.067	-0.040	17.625	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	57	VAL	0	0.016	0.008	20.683	0.005	0.005	0.000	0.000	0.000	0.000
53	B	58	LEU	0	-0.010	-0.002	23.230	-0.028	-0.028	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.014	-0.012	25.059	0.006	0.006	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.048	0.024	29.130	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	61	THR	0	-0.006	-0.001	30.466	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.795	-0.877	33.258	0.129	0.129	0.000	0.000	0.000	0.000
58	B	63	GLY	0	-0.013	0.004	35.248	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	64	THR	0	-0.034	-0.028	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	65	ASP	-1	-0.913	-0.942	29.912	0.315	0.315	0.000	0.000	0.000	0.000
61	B	66	ASN	0	0.011	-0.020	27.073	0.026	0.026	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.006	0.005	24.062	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.010	0.009	25.864	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	69	SER	0	-0.027	-0.018	29.369	-0.025	-0.025	0.000	0.000	0.000	0.000
65	B	70	GLY	0	-0.033	-0.002	32.586	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	71	GLY	0	-0.019	-0.017	34.608	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	72	ASP	-1	-0.930	-0.966	37.566	0.153	0.153	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.041	-0.014	33.790	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	74	TYR	0	-0.045	-0.043	28.458	0.012	0.012	0.000	0.000	0.000	0.000
70	B	75	GLN	0	0.041	0.037	31.830	0.010	0.010	0.000	0.000	0.000	0.000
71	B	76	ASN	0	-0.075	-0.044	33.333	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.025	0.007	27.363	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	78	THR	0	0.003	-0.001	28.138	0.006	0.006	0.000	0.000	0.000	0.000
74	B	79	VAL	0	-0.016	-0.015	22.501	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	80	HIS	0	-0.035	-0.023	24.209	0.006	0.006	0.000	0.000	0.000	0.000
76	B	81	ARG	1	0.775	0.862	17.801	-0.606	-0.606	0.000	0.000	0.000	0.000
77	B	82	HIS	0	0.019	-0.005	19.537	-0.034	-0.034	0.000	0.000	0.000	0.000
78	B	83	LEU	0	-0.032	-0.025	13.253	0.041	0.041	0.000	0.000	0.000	0.000
79	B	84	MET	0	-0.042	-0.014	13.920	0.103	0.103	0.000	0.000	0.000	0.000
80	B	85	LEU	0	-0.014	0.000	10.094	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	86	PRO	0	0.027	0.027	13.497	-0.110	-0.110	0.000	0.000	0.000	0.000
82	B	87	ASP	-1	-0.776	-0.876	16.538	0.536	0.536	0.000	0.000	0.000	0.000
83	B	88	PHE	0	-0.007	-0.027	19.456	-0.051	-0.051	0.000	0.000	0.000	0.000
84	B	89	ASP	-1	-0.855	-0.909	23.015	0.321	0.321	0.000	0.000	0.000	0.000
85	B	90	LEU	0	-0.008	-0.002	18.549	-0.024	-0.024	0.000	0.000	0.000	0.000
86	B	91	LEU	0	-0.034	-0.028	20.003	-0.038	-0.038	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.895	-0.952	23.373	0.150	0.150	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.788	-0.889	25.217	0.273	0.273	0.000	0.000	0.000	0.000
89	B	94	ILE	0	-0.032	-0.015	22.373	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.929	-0.960	25.793	0.085	0.085	0.000	0.000	0.000	0.000
91	B	96	SER	0	-0.064	-0.029	28.266	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	97	LYS	1	0.848	0.932	28.164	-0.281	-0.281	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.019	-0.013	25.762	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	99	GLN	0	-0.035	-0.012	30.076	-0.025	-0.025	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.040	-0.014	32.145	0.010	0.010	0.000	0.000	0.000	0.000
96	B	101	GLY	0	0.020	0.006	33.735	0.004	0.004	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.096	-0.086	35.590	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	103	GLN	0	-0.047	-0.007	36.134	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	104	GLN	0	0.007	-0.003	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	105	ALA	0	0.014	0.011	31.567	0.003	0.003	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.785	-0.880	30.727	0.121	0.121	0.000	0.000	0.000	0.000
102	B	107	PHE	0	0.064	0.016	26.498	0.015	0.015	0.000	0.000	0.000	0.000
103	B	108	LEU	0	-0.045	-0.017	26.230	0.012	0.012	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.799	-0.898	26.525	0.200	0.200	0.000	0.000	0.000	0.000
105	B	110	ALA	0	0.010	0.007	25.763	0.028	0.028	0.000	0.000	0.000	0.000
106	B	111	LEU	0	-0.012	0.007	20.604	0.036	0.036	0.000	0.000	0.000	0.000
107	B	112	ILE	0	0.000	-0.010	22.112	0.038	0.038	0.000	0.000	0.000	0.000
108	B	113	VAL	0	0.033	0.017	23.264	0.041	0.041	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.039	-0.037	19.332	0.051	0.051	0.000	0.000	0.000	0.000
110	B	115	MET	0	-0.017	-0.005	18.611	0.062	0.062	0.000	0.000	0.000	0.000
111	B	116	ASP	-1	-0.874	-0.930	19.029	0.504	0.504	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.027	0.014	17.544	0.062	0.062	0.000	0.000	0.000	0.000
113	B	118	ILE	0	-0.028	-0.015	13.627	0.124	0.124	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.012	0.002	15.406	0.118	0.118	0.000	0.000	0.000	0.000
115	B	120	HIS	0	-0.032	-0.001	17.596	0.063	0.063	0.000	0.000	0.000	0.000
116	B	121	GLU	-1	-0.805	-0.893	16.710	0.826	0.826	0.000	0.000	0.000	0.000
117	B	122	THR	0	-0.095	-0.079	11.517	0.213	0.213	0.000	0.000	0.000	0.000
118	B	123	ILE	0	0.042	0.035	12.419	0.216	0.216	0.000	0.000	0.000	0.000
119	B	124	GLY	0	-0.013	0.000	13.419	0.064	0.064	0.000	0.000	0.000	0.000
120	B	125	LYS	1	0.787	0.887	9.508	-1.351	-1.351	0.000	0.000	0.000	0.000
121	B	126	LYS	1	0.952	0.977	4.509	-2.765	-2.632	-0.001	-0.004	-0.128	0.000
122	B	127	PHE	0	0.014	0.011	5.120	1.689	1.689	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.915	-0.933	1.833	-19.847	-22.276	14.439	-6.192	-5.818	-0.054
124	B	129	LYS	1	0.858	0.922	4.416	0.386	0.613	0.000	-0.043	-0.184	0.000
125	B	130	ARG	1	0.791	0.858	7.046	-0.692	-0.692	0.000	0.000	0.000	0.000
126	B	131	HIS	0	0.038	0.041	10.460	-0.192	-0.192	0.000	0.000	0.000	0.000
127	B	132	ILE	0	0.041	0.018	12.467	0.092	0.092	0.000	0.000	0.000	0.000
128	B	133	GLU	-1	-0.898	-0.955	14.213	0.033	0.033	0.000	0.000	0.000	0.000
129	B	134	ILE	0	0.021	0.010	17.936	0.026	0.026	0.000	0.000	0.000	0.000
130	B	135	PHE	0	-0.040	-0.026	18.636	-0.044	-0.044	0.000	0.000	0.000	0.000
131	B	136	THR	0	-0.009	-0.034	24.179	0.010	0.010	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.752	-0.874	27.844	0.043	0.043	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.011	0.003	28.266	-0.012	-0.012	0.000	0.000	0.000	0.000
134	B	139	SER	0	-0.035	-0.031	31.922	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.015	-0.014	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	141	ARG	1	0.929	0.957	34.933	-0.065	-0.065	0.000	0.000	0.000	0.000
137	B	142	PHE	0	0.021	0.019	31.306	0.005	0.005	0.000	0.000	0.000	0.000
138	B	143	SER	0	0.029	0.009	33.488	-0.016	-0.016	0.000	0.000	0.000	0.000
139	B	144	LYS	1	0.819	0.891	32.551	-0.060	-0.060	0.000	0.000	0.000	0.000
140	B	145	SER	0	-0.027	-0.025	33.050	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	146	GLN	0	0.072	0.054	29.215	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	147	LEU	0	0.008	0.013	28.254	0.011	0.011	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.863	-0.932	27.097	0.075	0.075	0.000	0.000	0.000	0.000
144	B	149	ILE	0	0.003	0.000	26.625	0.007	0.007	0.000	0.000	0.000	0.000
145	B	150	ILE	0	0.022	0.021	23.128	0.025	0.025	0.000	0.000	0.000	0.000
146	B	151	ILE	0	0.023	0.007	22.601	0.017	0.017	0.000	0.000	0.000	0.000
147	B	152	HIS	0	-0.027	-0.018	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	153	SER	0	-0.022	-0.029	21.406	0.015	0.015	0.000	0.000	0.000	0.000
149	B	154	LEU	0	0.018	0.000	17.763	0.042	0.042	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.864	0.942	17.012	0.036	0.036	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.855	0.938	17.758	-0.157	-0.157	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.062	-0.039	15.942	0.022	0.022	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.891	-0.911	10.500	0.370	0.370	0.000	0.000	0.000	0.000
154	B	159	ILE	0	-0.012	0.005	12.231	0.147	0.147	0.000	0.000	0.000	0.000
155	B	160	SER	0	-0.009	-0.016	12.039	-0.089	-0.089	0.000	0.000	0.000	0.000
156	B	161	LEU	0	0.005	-0.012	14.106	0.071	0.071	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.068	-0.052	15.296	-0.029	-0.029	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.035	0.014	18.488	0.046	0.046	0.000	0.000	0.000	0.000
159	B	164	PHE	0	-0.022	-0.016	17.756	-0.041	-0.041	0.000	0.000	0.000	0.000
160	B	165	LEU	0	0.061	0.037	23.615	0.022	0.022	0.000	0.000	0.000	0.000
161	B	166	PRO	0	-0.026	-0.023	27.436	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	167	PHE	0	-0.048	-0.026	29.931	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	168	SER	0	0.004	-0.020	28.220	0.003	0.003	0.000	0.000	0.000	0.000
164	B	169	LEU	0	0.011	0.009	26.586	0.010	0.010	0.000	0.000	0.000	0.000
165	B	170	GLY	0	-0.003	0.008	29.330	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	181	GLY	0	0.067	0.037	40.727	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	182	PRO	0	-0.066	-0.061	40.444	0.003	0.003	0.000	0.000	0.000	0.000
168	B	183	PHE	0	0.053	0.037	31.864	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	184	ARG	1	0.909	0.950	34.312	0.062	0.062	0.000	0.000	0.000	0.000
170	B	185	LEU	0	0.040	0.042	28.951	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	186	GLY	0	0.045	0.011	27.894	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	187	GLY	0	-0.027	-0.010	28.891	-0.015	-0.015	0.000	0.000	0.000	0.000
173	B	188	HIS	0	-0.040	-0.020	27.643	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	189	GLY	0	0.037	0.007	32.070	0.005	0.005	0.000	0.000	0.000	0.000
175	B	190	PRO	0	-0.033	-0.004	33.235	0.003	0.003	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.035	0.005	33.042	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	192	PHE	0	-0.008	-0.003	32.923	0.002	0.002	0.000	0.000	0.000	0.000
178	B	193	PRO	0	0.019	0.014	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.063	0.032	32.638	0.008	0.008	0.000	0.000	0.000	0.000
180	B	195	LYS	1	0.936	0.964	36.745	0.027	0.027	0.000	0.000	0.000	0.000
181	B	196	GLY	0	-0.021	-0.018	39.568	0.004	0.004	0.000	0.000	0.000	0.000
182	B	197	ILE	0	-0.011	0.024	34.285	0.004	0.004	0.000	0.000	0.000	0.000
183	B	198	THR	0	0.031	-0.017	38.035	0.000	0.000	0.000	0.000	0.000	0.000
184	B	199	GLU	-1	-0.817	-0.927	38.327	0.002	0.002	0.000	0.000	0.000	0.000
185	B	200	GLN	0	-0.035	-0.009	35.752	0.002	0.002	0.000	0.000	0.000	0.000
186	B	201	GLN	0	0.021	0.028	34.166	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	202	LYS	1	0.769	0.900	33.747	0.001	0.001	0.000	0.000	0.000	0.000
188	B	203	GLU	-1	-0.813	-0.901	34.631	0.044	0.044	0.000	0.000	0.000	0.000
189	B	204	GLY	0	0.042	0.009	32.164	0.002	0.002	0.000	0.000	0.000	0.000
190	B	205	LEU	0	0.007	0.000	29.021	0.000	0.000	0.000	0.000	0.000	0.000
191	B	206	GLU	-1	-0.836	-0.897	30.110	-0.036	-0.036	0.000	0.000	0.000	0.000
192	B	207	ILE	0	-0.005	0.002	29.321	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	208	VAL	0	-0.005	-0.001	25.186	0.002	0.002	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.830	0.898	25.823	0.032	0.032	0.000	0.000	0.000	0.000
195	B	210	MET	0	-0.020	-0.004	26.756	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	211	VAL	0	0.011	0.023	22.993	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	212	MET	0	0.018	0.010	18.760	0.011	0.011	0.000	0.000	0.000	0.000
198	B	213	ILE	0	-0.016	-0.001	22.352	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	214	SER	0	-0.037	-0.027	24.485	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	215	LEU	0	-0.093	-0.050	19.183	0.002	0.002	0.000	0.000	0.000	0.000
201	B	216	GLU	-1	-0.836	-0.922	16.133	-0.236	-0.236	0.000	0.000	0.000	0.000
202	B	217	GLY	0	-0.001	0.019	20.132	-0.034	-0.034	0.000	0.000	0.000	0.000
203	B	218	GLU	-1	-0.949	-0.984	23.649	-0.161	-0.161	0.000	0.000	0.000	0.000
204	B	219	ASP	-1	-0.884	-0.954	20.229	-0.283	-0.283	0.000	0.000	0.000	0.000
205	B	220	GLY	0	-0.010	0.004	20.831	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	221	LEU	0	-0.017	-0.023	21.870	0.025	0.025	0.000	0.000	0.000	0.000
207	B	222	ASP	-1	-0.919	-0.941	20.123	-0.274	-0.274	0.000	0.000	0.000	0.000
208	B	223	GLU	-1	-0.760	-0.850	16.619	-0.305	-0.305	0.000	0.000	0.000	0.000
209	B	224	ILE	0	-0.001	0.004	20.197	0.040	0.040	0.000	0.000	0.000	0.000
210	B	225	TYR	0	-0.033	-0.041	17.948	-0.035	-0.035	0.000	0.000	0.000	0.000
211	B	226	SER	0	-0.002	-0.017	24.127	0.022	0.022	0.000	0.000	0.000	0.000
212	B	227	PHE	0	0.061	0.023	24.549	-0.017	-0.017	0.000	0.000	0.000	0.000
213	B	228	SER	0	0.022	0.008	25.150	-0.015	-0.015	0.000	0.000	0.000	0.000
214	B	229	GLU	-1	-0.771	-0.846	24.046	-0.136	-0.136	0.000	0.000	0.000	0.000
215	B	230	SER	0	0.029	-0.018	21.038	-0.032	-0.032	0.000	0.000	0.000	0.000
216	B	231	LEU	0	-0.046	-0.022	21.272	-0.019	-0.019	0.000	0.000	0.000	0.000
217	B	232	ARG	1	0.825	0.902	23.399	0.136	0.136	0.000	0.000	0.000	0.000
218	B	233	LYS	1	0.838	0.906	19.617	0.173	0.173	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.039	-0.017	14.832	0.028	0.028	0.000	0.000	0.000	0.000
220	B	235	CYS	0	-0.023	0.012	14.818	-0.041	-0.041	0.000	0.000	0.000	0.000
221	B	236	VAL	0	0.098	0.053	15.160	-0.029	-0.029	0.000	0.000	0.000	0.000
222	B	237	PHE	0	-0.007	0.005	11.091	0.031	0.031	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.737	0.874	10.236	0.159	0.159	0.000	0.000	0.000	0.000
224	B	239	LYS	1	0.797	0.896	10.386	0.092	0.092	0.000	0.000	0.000	0.000
225	B	240	ILE	0	-0.026	-0.023	6.544	0.038	0.038	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.893	-0.942	5.711	-1.628	-1.628	0.000	0.000	0.000	0.000
227	B	242	ARG	1	0.919	0.969	4.597	1.857	1.981	-0.001	-0.005	-0.117	0.000
228	B	243	HIS	0	0.017	0.009	4.847	0.683	0.683	0.000	0.000	0.000	0.000
229	B	244	SER	0	-0.062	-0.035	6.694	-0.217	-0.217	0.000	0.000	0.000	0.000
230	B	245	ILE	0	-0.007	-0.001	6.424	-0.186	-0.186	0.000	0.000	0.000	0.000
231	B	246	HIS	0	0.049	0.037	9.961	0.167	0.167	0.000	0.000	0.000	0.000
232	B	247	TRP	0	-0.056	-0.035	13.161	0.017	0.017	0.000	0.000	0.000	0.000
233	B	248	PRO	0	0.010	0.007	14.837	0.105	0.105	0.000	0.000	0.000	0.000
234	B	249	CYS	0	-0.071	0.001	17.986	0.057	0.057	0.000	0.000	0.000	0.000
235	B	250	ARG	1	0.954	0.957	21.471	0.484	0.484	0.000	0.000	0.000	0.000
236	B	251	LEU	0	0.054	0.054	25.294	0.006	0.006	0.000	0.000	0.000	0.000
237	B	252	THR	0	-0.018	-0.012	27.647	0.005	0.005	0.000	0.000	0.000	0.000
238	B	253	ILE	0	0.056	0.025	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	254	GLY	0	0.045	0.027	34.731	0.013	0.013	0.000	0.000	0.000	0.000
240	B	255	SER	0	-0.022	-0.036	35.037	-0.013	-0.013	0.000	0.000	0.000	0.000
241	B	256	ASN	0	-0.005	0.009	35.683	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	257	LEU	0	0.035	0.036	33.536	0.001	0.001	0.000	0.000	0.000	0.000
243	B	258	SER	0	-0.054	-0.036	28.942	-0.016	-0.016	0.000	0.000	0.000	0.000
244	B	259	ILE	0	0.048	0.033	25.931	0.007	0.007	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.829	0.894	20.944	0.494	0.494	0.000	0.000	0.000	0.000
246	B	261	ILE	0	0.022	0.013	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	262	ALA	0	-0.021	-0.019	16.493	-0.042	-0.042	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.015	0.008	18.126	0.037	0.037	0.000	0.000	0.000	0.000
249	B	264	TYR	0	0.058	0.014	12.350	-0.169	-0.169	0.000	0.000	0.000	0.000
250	B	265	LYS	1	0.889	0.934	15.111	1.008	1.008	0.000	0.000	0.000	0.000
251	B	266	SER	0	0.008	0.012	15.526	-0.055	-0.055	0.000	0.000	0.000	0.000
252	B	267	ILE	0	0.006	0.007	17.791	0.031	0.031	0.000	0.000	0.000	0.000
253	B	268	LEU	0	0.022	-0.002	15.362	-0.007	-0.007	0.000	0.000	0.000	0.000
254	B	269	GLN	0	0.001	0.017	18.193	0.007	0.007	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.731	-0.841	14.862	-0.678	-0.678	0.000	0.000	0.000	0.000
256	B	271	ARG	1	0.844	0.905	17.182	0.502	0.502	0.000	0.000	0.000	0.000
257	B	272	VAL	0	0.012	0.000	17.358	-0.031	-0.031	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.896	0.942	12.407	0.698	0.698	0.000	0.000	0.000	0.000
259	B	274	LYS	1	0.854	0.922	16.813	-0.092	-0.092	0.000	0.000	0.000	0.000
260	B	275	THR	0	-0.009	-0.002	19.351	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	276	TRP	0	0.025	0.004	22.797	0.031	0.031	0.000	0.000	0.000	0.000
262	B	277	THR	0	-0.045	-0.024	25.017	-0.011	-0.011	0.000	0.000	0.000	0.000
263	B	278	VAL	0	-0.003	-0.002	27.482	0.009	0.009	0.000	0.000	0.000	0.000
264	B	279	VAL	0	0.002	0.000	29.899	0.005	0.005	0.000	0.000	0.000	0.000
265	B	280	ASP	-1	-0.726	-0.845	32.647	0.031	0.031	0.000	0.000	0.000	0.000
266	B	281	ALA	0	-0.040	-0.028	35.716	0.008	0.008	0.000	0.000	0.000	0.000
267	B	282	LYS	1	0.813	0.897	37.750	-0.035	-0.035	0.000	0.000	0.000	0.000
268	B	283	THR	0	0.001	-0.025	35.852	0.007	0.007	0.000	0.000	0.000	0.000
269	B	284	LEU	0	-0.023	-0.002	32.143	0.014	0.014	0.000	0.000	0.000	0.000
270	B	285	LYS	1	0.850	0.924	30.521	-0.097	-0.097	0.000	0.000	0.000	0.000
271	B	286	LYS	1	0.979	0.987	25.145	-0.029	-0.029	0.000	0.000	0.000	0.000
272	B	287	GLU	-1	-0.881	-0.954	28.502	0.064	0.064	0.000	0.000	0.000	0.000
273	B	288	ASP	-1	-0.836	-0.887	32.240	0.055	0.055	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.078	-0.030	33.321	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	290	GLN	0	0.006	-0.005	33.834	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	291	LYS	1	0.893	0.933	32.460	0.058	0.058	0.000	0.000	0.000	0.000
277	B	292	GLU	-1	-0.883	-0.927	36.802	-0.022	-0.022	0.000	0.000	0.000	0.000
278	B	293	THR	0	-0.103	-0.053	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	294	VAL	0	0.044	0.027	39.953	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	295	TYR	0	-0.051	-0.025	38.815	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	296	CYS	0	-0.040	-0.035	45.366	0.003	0.003	0.000	0.000	0.000	0.000
282	B	297	LEU	0	-0.021	-0.006	48.770	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	298	ASN	0	-0.065	-0.047	48.385	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	299	ASP	-1	-0.954	-0.961	50.937	-0.053	-0.053	0.000	0.000	0.000	0.000
285	B	300	ASP	-1	-0.904	-0.953	54.664	-0.039	-0.039	0.000	0.000	0.000	0.000
286	B	301	ASP	-1	-0.981	-0.990	57.175	-0.034	-0.034	0.000	0.000	0.000	0.000
287	B	302	GLU	-1	-0.910	-0.932	50.222	-0.042	-0.042	0.000	0.000	0.000	0.000
288	B	303	THR	0	-0.058	-0.026	53.816	0.004	0.004	0.000	0.000	0.000	0.000
289	B	304	GLU	-1	-0.948	-0.985	48.404	-0.033	-0.033	0.000	0.000	0.000	0.000
290	B	305	VAL	0	-0.022	-0.011	47.901	0.000	0.000	0.000	0.000	0.000	0.000
291	B	306	LEU	0	0.053	0.031	46.628	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	307	LYS	1	0.942	0.946	36.898	0.059	0.059	0.000	0.000	0.000	0.000
293	B	308	GLU	-1	-0.985	-0.999	43.617	-0.041	-0.041	0.000	0.000	0.000	0.000
294	B	309	ASP	-1	-0.888	-0.927	45.582	-0.043	-0.043	0.000	0.000	0.000	0.000
295	B	310	ILE	0	-0.073	-0.022	43.120	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	311	ILE	0	-0.020	-0.013	43.587	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	312	GLN	0	-0.055	-0.033	37.941	-0.006	-0.006	0.000	0.000	0.000	0.000
298	B	313	GLY	0	0.051	0.013	42.281	0.003	0.003	0.000	0.000	0.000	0.000
299	B	314	PHE	0	-0.067	-0.011	38.310	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	315	ARG	1	0.914	0.942	43.774	0.096	0.096	0.000	0.000	0.000	0.000
301	B	316	TYR	0	-0.029	-0.005	45.519	-0.009	-0.009	0.000	0.000	0.000	0.000
302	B	317	GLY	0	0.010	0.008	48.105	0.004	0.004	0.000	0.000	0.000	0.000
303	B	318	SER	0	-0.017	-0.033	50.042	0.000	0.000	0.000	0.000	0.000	0.000
304	B	319	ASP	-1	-0.855	-0.891	51.050	-0.083	-0.083	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.021	-0.031	47.881	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	321	VAL	0	0.001	0.006	46.677	0.003	0.003	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.022	0.018	45.999	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	323	PHE	0	0.004	-0.016	40.621	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	324	SER	0	0.035	-0.005	41.448	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	325	LYS	1	0.840	0.862	33.632	0.146	0.146	0.000	0.000	0.000	0.000
311	B	326	VAL	0	-0.017	-0.003	36.987	-0.010	-0.010	0.000	0.000	0.000	0.000
312	B	327	ASP	-1	-0.818	-0.870	39.033	-0.107	-0.107	0.000	0.000	0.000	0.000
313	B	328	GLU	-1	-0.801	-0.877	35.907	-0.162	-0.162	0.000	0.000	0.000	0.000
314	B	329	GLU	-1	-0.796	-0.885	32.753	-0.213	-0.213	0.000	0.000	0.000	0.000
315	B	330	GLN	0	-0.049	-0.036	36.115	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	331	MET	0	-0.007	0.009	38.865	0.000	0.000	0.000	0.000	0.000	0.000
317	B	332	LYS	1	0.783	0.906	30.409	0.215	0.215	0.000	0.000	0.000	0.000
318	B	333	TYR	0	0.036	0.014	32.858	-0.009	-0.009	0.000	0.000	0.000	0.000
319	B	334	LYS	1	0.808	0.888	32.375	0.181	0.181	0.000	0.000	0.000	0.000
320	B	335	SER	0	-0.011	0.006	28.971	0.009	0.009	0.000	0.000	0.000	0.000
321	B	336	GLU	-1	-0.761	-0.854	30.905	-0.272	-0.272	0.000	0.000	0.000	0.000
322	B	337	GLY	0	-0.030	-0.026	27.298	-0.004	-0.004	0.000	0.000	0.000	0.000
323	B	338	LYS	1	0.832	0.925	18.553	0.720	0.720	0.000	0.000	0.000	0.000
324	B	339	CYS	0	-0.032	-0.006	24.898	0.020	0.020	0.000	0.000	0.000	0.000
325	B	340	PHE	0	0.046	-0.009	25.061	-0.038	-0.038	0.000	0.000	0.000	0.000
326	B	341	SER	0	0.001	0.006	27.185	0.000	0.000	0.000	0.000	0.000	0.000
327	B	342	VAL	0	-0.006	-0.010	30.903	0.001	0.001	0.000	0.000	0.000	0.000
328	B	343	LEU	0	-0.044	-0.017	33.437	0.012	0.012	0.000	0.000	0.000	0.000
329	B	344	GLY	0	0.013	0.007	36.326	0.017	0.017	0.000	0.000	0.000	0.000
330	B	345	PHE	0	0.000	-0.001	34.262	-0.018	-0.018	0.000	0.000	0.000	0.000
331	B	346	CYS	0	-0.060	-0.017	37.924	0.010	0.010	0.000	0.000	0.000	0.000
332	B	347	LYS	1	1.049	1.016	38.494	0.156	0.156	0.000	0.000	0.000	0.000
333	B	348	SER	0	-0.023	-0.046	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	349	SER	0	0.018	0.002	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	350	GLN	0	-0.062	-0.026	39.981	0.006	0.006	0.000	0.000	0.000	0.000
336	B	351	VAL	0	-0.003	0.001	34.194	0.000	0.000	0.000	0.000	0.000	0.000
337	B	352	GLN	0	0.078	0.046	36.010	-0.006	-0.006	0.000	0.000	0.000	0.000
338	B	353	ARG	1	1.014	1.001	29.758	0.283	0.283	0.000	0.000	0.000	0.000
339	B	354	ARG	1	0.839	0.916	33.423	0.169	0.169	0.000	0.000	0.000	0.000
340	B	355	PHE	0	0.007	0.000	35.562	0.007	0.007	0.000	0.000	0.000	0.000
341	B	356	PHE	0	0.015	0.007	29.389	-0.011	-0.011	0.000	0.000	0.000	0.000
342	B	357	MET	0	0.014	0.012	30.520	0.012	0.012	0.000	0.000	0.000	0.000
343	B	358	GLY	0	0.013	0.008	26.875	-0.026	-0.026	0.000	0.000	0.000	0.000
344	B	359	ASN	0	-0.052	-0.042	23.289	0.018	0.018	0.000	0.000	0.000	0.000
345	B	360	GLN	0	0.010	0.005	20.362	-0.097	-0.097	0.000	0.000	0.000	0.000
346	B	361	VAL	0	0.011	0.023	21.062	0.047	0.047	0.000	0.000	0.000	0.000
347	B	362	LEU	0	-0.055	-0.021	18.883	-0.083	-0.083	0.000	0.000	0.000	0.000
348	B	363	LYS	1	0.954	0.986	18.959	0.714	0.714	0.000	0.000	0.000	0.000
349	B	364	VAL	0	-0.026	-0.026	19.512	-0.085	-0.085	0.000	0.000	0.000	0.000
350	B	365	PHE	0	0.057	0.030	17.763	0.041	0.041	0.000	0.000	0.000	0.000
351	B	366	ALA	0	0.093	0.044	20.936	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	367	ALA	0	-0.071	-0.039	19.153	-0.077	-0.077	0.000	0.000	0.000	0.000
353	B	368	ARG	1	0.836	0.871	11.744	1.134	1.134	0.000	0.000	0.000	0.000
354	B	369	ASP	-1	-0.791	-0.866	16.066	-0.791	-0.791	0.000	0.000	0.000	0.000
355	B	370	ASP	-1	-0.816	-0.875	19.001	-0.388	-0.388	0.000	0.000	0.000	0.000
356	B	371	GLU	-1	-0.867	-0.935	22.327	-0.312	-0.312	0.000	0.000	0.000	0.000
357	B	372	ALA	0	0.030	0.023	24.867	0.015	0.015	0.000	0.000	0.000	0.000
358	B	373	ALA	0	-0.034	-0.030	24.119	0.012	0.012	0.000	0.000	0.000	0.000
359	B	374	ALA	0	-0.007	-0.011	23.241	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	375	VAL	0	0.053	0.034	25.089	0.010	0.010	0.000	0.000	0.000	0.000
361	B	376	ALA	0	-0.004	0.013	28.809	0.015	0.015	0.000	0.000	0.000	0.000
362	B	377	LEU	0	-0.038	-0.032	24.046	0.007	0.007	0.000	0.000	0.000	0.000
363	B	378	SER	0	-0.020	-0.021	27.377	0.014	0.014	0.000	0.000	0.000	0.000
364	B	379	SER	0	0.001	-0.016	28.710	0.023	0.023	0.000	0.000	0.000	0.000
365	B	380	LEU	0	-0.062	-0.024	29.906	0.012	0.012	0.000	0.000	0.000	0.000
366	B	381	ILE	0	-0.021	-0.019	25.811	0.007	0.007	0.000	0.000	0.000	0.000
367	B	382	HIS	1	0.850	0.895	30.409	0.288	0.288	0.000	0.000	0.000	0.000
368	B	383	ALA	0	-0.004	0.014	33.315	0.013	0.013	0.000	0.000	0.000	0.000
369	B	384	LEU	0	-0.086	-0.037	31.430	0.008	0.008	0.000	0.000	0.000	0.000
370	B	385	ASP	-1	-0.909	-0.967	32.642	-0.257	-0.257	0.000	0.000	0.000	0.000
371	B	386	ASP	-1	-0.847	-0.915	34.670	-0.215	-0.215	0.000	0.000	0.000	0.000
372	B	387	LEU	0	-0.062	-0.032	37.795	0.015	0.015	0.000	0.000	0.000	0.000
373	B	388	ASP	-1	-0.869	-0.881	37.825	-0.201	-0.201	0.000	0.000	0.000	0.000
374	B	389	MET	0	-0.082	-0.034	37.097	0.007	0.007	0.000	0.000	0.000	0.000
375	B	390	VAL	0	-0.012	-0.022	33.359	-0.018	-0.018	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.021	0.015	31.854	0.016	0.016	0.000	0.000	0.000	0.000
377	B	392	ILE	0	-0.013	-0.008	33.018	-0.013	-0.013	0.000	0.000	0.000	0.000
378	B	393	VAL	0	-0.010	-0.015	28.943	0.003	0.003	0.000	0.000	0.000	0.000
379	B	394	ARG	1	0.851	0.889	30.741	0.287	0.287	0.000	0.000	0.000	0.000
380	B	395	TYR	0	-0.028	-0.013	20.910	-0.022	-0.022	0.000	0.000	0.000	0.000
381	B	396	ALA	0	0.046	0.024	25.884	0.018	0.018	0.000	0.000	0.000	0.000
382	B	397	TYR	0	-0.018	-0.010	15.877	-0.050	-0.050	0.000	0.000	0.000	0.000
383	B	398	ASP	-1	-0.764	-0.896	20.902	-0.534	-0.534	0.000	0.000	0.000	0.000
384	B	399	LYS	1	0.988	0.990	22.855	0.307	0.307	0.000	0.000	0.000	0.000
385	B	400	ARG	1	0.869	0.926	20.829	0.483	0.483	0.000	0.000	0.000	0.000
386	B	401	ALA	0	-0.051	-0.020	23.902	0.014	0.014	0.000	0.000	0.000	0.000
387	B	402	ASN	0	0.037	0.018	25.963	0.017	0.017	0.000	0.000	0.000	0.000
388	B	403	PRO	0	-0.057	-0.018	28.469	-0.024	-0.024	0.000	0.000	0.000	0.000
389	B	404	GLN	0	0.067	0.033	25.317	0.006	0.006	0.000	0.000	0.000	0.000
390	B	405	VAL	0	0.065	0.030	30.069	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	406	GLY	0	0.014	-0.002	30.269	-0.005	-0.005	0.000	0.000	0.000	0.000
392	B	407	VAL	0	-0.012	0.008	30.175	0.014	0.014	0.000	0.000	0.000	0.000
393	B	408	ALA	0	-0.014	-0.023	28.341	-0.033	-0.033	0.000	0.000	0.000	0.000
394	B	409	PHE	0	0.007	0.006	27.516	0.019	0.019	0.000	0.000	0.000	0.000
395	B	410	PRO	0	0.068	0.038	28.064	-0.038	-0.038	0.000	0.000	0.000	0.000
396	B	411	HIS	0	-0.053	-0.035	22.830	0.027	0.027	0.000	0.000	0.000	0.000
397	B	412	ILE	0	0.065	0.042	25.761	-0.033	-0.033	0.000	0.000	0.000	0.000
398	B	413	LYS	1	0.832	0.908	23.792	0.375	0.375	0.000	0.000	0.000	0.000
399	B	414	HIS	0	0.091	0.047	23.844	-0.004	-0.004	0.000	0.000	0.000	0.000
400	B	415	ASN	0	0.034	0.015	20.566	0.007	0.007	0.000	0.000	0.000	0.000
401	B	416	TYR	0	-0.013	-0.004	20.160	-0.061	-0.061	0.000	0.000	0.000	0.000
402	B	417	GLU	-1	-0.768	-0.848	22.343	-0.313	-0.313	0.000	0.000	0.000	0.000
403	B	418	CYS	0	-0.096	-0.047	21.684	-0.048	-0.048	0.000	0.000	0.000	0.000
404	B	419	LEU	0	0.049	0.035	23.751	0.041	0.041	0.000	0.000	0.000	0.000
405	B	420	VAL	0	-0.028	-0.020	23.547	-0.067	-0.067	0.000	0.000	0.000	0.000
406	B	421	TYR	0	-0.017	-0.020	24.154	0.035	0.035	0.000	0.000	0.000	0.000
407	B	422	VAL	0	-0.032	-0.021	24.744	-0.037	-0.037	0.000	0.000	0.000	0.000
408	B	423	GLN	0	-0.003	0.013	27.343	0.010	0.010	0.000	0.000	0.000	0.000
409	B	424	LEU	0	-0.012	-0.019	29.376	0.007	0.007	0.000	0.000	0.000	0.000
410	B	425	PRO	0	-0.065	-0.017	33.179	-0.005	-0.005	0.000	0.000	0.000	0.000
411	B	426	PHE	0	0.014	0.014	32.647	0.000	0.000	0.000	0.000	0.000	0.000
412	B	427	MET	0	-0.017	-0.018	37.648	0.006	0.006	0.000	0.000	0.000	0.000
413	B	428	GLU	-1	-0.864	-0.953	39.206	-0.185	-0.185	0.000	0.000	0.000	0.000
414	B	429	ASP	-1	-0.882	-0.927	35.617	-0.233	-0.233	0.000	0.000	0.000	0.000
415	B	430	LEU	0	-0.084	-0.033	38.505	0.004	0.004	0.000	0.000	0.000	0.000
416	B	431	ARG	1	0.950	0.967	39.059	0.176	0.176	0.000	0.000	0.000	0.000
417	B	432	GLN	0	-0.014	0.000	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	433	TYR	0	-0.001	-0.004	42.999	0.004	0.004	0.000	0.000	0.000	0.000
419	B	434	MET	0	0.013	0.013	47.736	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	435	PHE	0	0.013	0.001	45.894	0.003	0.003	0.000	0.000	0.000	0.000
421	B	436	SER	0	-0.018	-0.013	51.048	0.001	0.001	0.000	0.000	0.000	0.000
422	B	437	SER	0	0.032	0.003	52.753	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	438	LEU	0	0.037	0.019	49.557	0.004	0.004	0.000	0.000	0.000	0.000
424	B	439	LYS	1	0.998	1.004	52.942	0.101	0.101	0.000	0.000	0.000	0.000
425	B	440	ASN	0	0.016	0.009	54.566	0.003	0.003	0.000	0.000	0.000	0.000
426	B	441	SER	0	0.018	0.017	56.528	0.005	0.005	0.000	0.000	0.000	0.000
427	B	442	LYS	1	0.892	0.927	58.476	0.076	0.076	0.000	0.000	0.000	0.000
428	B	443	LYS	1	0.906	0.953	58.755	0.077	0.077	0.000	0.000	0.000	0.000
429	B	444	TYR	0	0.011	-0.002	55.454	0.001	0.001	0.000	0.000	0.000	0.000
430	B	445	ALA	0	0.016	0.030	56.006	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	446	PRO	0	0.001	0.016	54.059	0.003	0.003	0.000	0.000	0.000	0.000
432	B	447	THR	0	0.015	-0.026	57.157	0.000	0.000	0.000	0.000	0.000	0.000
433	B	448	GLU	-1	-0.811	-0.908	57.882	-0.074	-0.074	0.000	0.000	0.000	0.000
434	B	449	ALA	0	0.015	0.016	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	450	GLN	0	-0.018	0.006	55.581	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	451	LEU	0	0.008	-0.001	53.258	-0.003	-0.003	0.000	0.000	0.000	0.000
437	B	452	ASN	0	-0.012	-0.020	52.778	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	453	ALA	0	-0.021	-0.006	53.101	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	454	VAL	0	-0.027	-0.019	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	455	ASP	-1	-0.931	-0.957	48.389	-0.096	-0.096	0.000	0.000	0.000	0.000
441	B	456	ALA	0	0.043	0.011	48.399	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	457	LEU	0	-0.040	-0.024	45.495	0.000	0.000	0.000	0.000	0.000	0.000
443	B	458	ILE	0	0.002	0.011	43.396	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	459	ASP	-1	-0.840	-0.914	43.477	-0.097	-0.097	0.000	0.000	0.000	0.000
445	B	460	SER	0	-0.128	-0.082	44.003	0.000	0.000	0.000	0.000	0.000	0.000
446	B	461	MET	0	-0.007	-0.025	41.144	0.000	0.000	0.000	0.000	0.000	0.000
447	B	462	SER	0	-0.006	0.016	39.776	-0.011	-0.011	0.000	0.000	0.000	0.000
448	B	463	LEU	0	-0.002	-0.009	34.223	0.003	0.003	0.000	0.000	0.000	0.000
449	B	464	ALA	0	-0.005	0.006	34.726	-0.011	-0.011	0.000	0.000	0.000	0.000
450	B	465	LYS	1	0.841	0.903	36.328	0.109	0.109	0.000	0.000	0.000	0.000
451	B	466	LYS	1	0.830	0.916	37.108	0.129	0.129	0.000	0.000	0.000	0.000
452	B	467	ASP	-1	-0.795	-0.894	36.631	-0.093	-0.093	0.000	0.000	0.000	0.000
453	B	468	GLU	-1	-0.921	-0.956	34.098	-0.124	-0.124	0.000	0.000	0.000	0.000
454	B	469	LYS	1	0.796	0.884	38.104	0.101	0.101	0.000	0.000	0.000	0.000
455	B	470	THR	0	0.068	0.040	35.839	0.006	0.006	0.000	0.000	0.000	0.000
456	B	471	ASP	-1	-0.887	-0.937	37.863	-0.128	-0.128	0.000	0.000	0.000	0.000
457	B	472	THR	0	0.007	0.018	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
458	B	473	LEU	0	-0.064	-0.049	34.608	0.010	0.010	0.000	0.000	0.000	0.000
459	B	474	GLU	-1	-0.832	-0.896	31.923	-0.184	-0.184	0.000	0.000	0.000	0.000
460	B	475	ASP	-1	-0.879	-0.960	29.377	-0.205	-0.205	0.000	0.000	0.000	0.000
461	B	476	LEU	0	-0.026	-0.016	31.134	0.002	0.002	0.000	0.000	0.000	0.000
462	B	477	PHE	0	-0.068	-0.042	30.814	0.009	0.009	0.000	0.000	0.000	0.000
463	B	478	PRO	0	0.060	0.041	26.147	-0.012	-0.012	0.000	0.000	0.000	0.000
464	B	479	THR	0	-0.001	-0.016	25.737	-0.024	-0.024	0.000	0.000	0.000	0.000
465	B	480	THR	0	-0.064	-0.034	22.985	-0.008	-0.008	0.000	0.000	0.000	0.000
466	B	481	LYS	1	0.951	0.983	21.092	0.230	0.230	0.000	0.000	0.000	0.000
467	B	482	ILE	0	-0.006	0.018	21.180	0.004	0.004	0.000	0.000	0.000	0.000
468	B	483	PRO	0	-0.013	0.016	19.148	-0.031	-0.031	0.000	0.000	0.000	0.000
469	B	484	ASN	0	0.006	-0.019	20.515	0.056	0.056	0.000	0.000	0.000	0.000
470	B	485	PRO	0	0.071	0.032	21.855	0.002	0.002	0.000	0.000	0.000	0.000
471	B	486	ARG	1	0.924	0.959	22.719	0.242	0.242	0.000	0.000	0.000	0.000
472	B	487	PHE	0	-0.026	-0.007	18.970	0.007	0.007	0.000	0.000	0.000	0.000
473	B	488	GLN	0	0.101	0.038	18.449	0.053	0.053	0.000	0.000	0.000	0.000
474	B	489	ARG	1	0.821	0.907	22.138	0.074	0.074	0.000	0.000	0.000	0.000
475	B	490	LEU	0	0.009	0.001	21.478	0.017	0.017	0.000	0.000	0.000	0.000
476	B	491	PHE	0	0.013	-0.004	17.147	0.012	0.012	0.000	0.000	0.000	0.000
477	B	492	GLN	0	0.055	0.050	22.528	0.013	0.013	0.000	0.000	0.000	0.000
478	B	493	CYS	0	-0.113	-0.061	25.735	0.014	0.014	0.000	0.000	0.000	0.000
479	B	494	LEU	0	-0.024	-0.011	22.037	0.009	0.009	0.000	0.000	0.000	0.000
480	B	495	LEU	0	0.068	0.038	23.492	0.018	0.018	0.000	0.000	0.000	0.000
481	B	496	HIS	0	0.009	0.017	25.594	0.016	0.016	0.000	0.000	0.000	0.000
482	B	497	ARG	1	0.748	0.859	28.464	-0.044	-0.044	0.000	0.000	0.000	0.000
483	B	498	ALA	0	-0.013	-0.010	26.191	0.004	0.004	0.000	0.000	0.000	0.000
484	B	499	LEU	0	0.050	0.034	26.741	0.007	0.007	0.000	0.000	0.000	0.000
485	B	500	HIS	1	0.789	0.878	30.094	-0.095	-0.095	0.000	0.000	0.000	0.000
486	B	501	PRO	0	0.035	0.021	32.546	-0.015	-0.015	0.000	0.000	0.000	0.000
487	B	502	ARG	1	0.930	0.958	33.889	-0.085	-0.085	0.000	0.000	0.000	0.000
488	B	503	GLU	-1	-0.890	-0.917	35.384	0.043	0.043	0.000	0.000	0.000	0.000
489	B	504	PRO	0	0.029	0.024	35.819	-0.002	-0.002	0.000	0.000	0.000	0.000
490	B	505	LEU	0	-0.014	-0.013	30.674	0.004	0.004	0.000	0.000	0.000	0.000
491	B	506	PRO	0	0.038	0.041	30.665	-0.005	-0.005	0.000	0.000	0.000	0.000
492	B	507	PRO	0	0.059	0.028	33.070	-0.011	-0.011	0.000	0.000	0.000	0.000
493	B	508	ILE	0	-0.016	-0.011	30.087	0.003	0.003	0.000	0.000	0.000	0.000
494	B	509	GLN	0	0.028	0.018	26.452	-0.009	-0.009	0.000	0.000	0.000	0.000
495	B	510	GLN	0	0.055	0.007	30.826	-0.017	-0.017	0.000	0.000	0.000	0.000
496	B	511	HIS	0	0.054	0.040	25.032	0.001	0.001	0.000	0.000	0.000	0.000
497	B	512	ILE	0	-0.002	0.001	24.971	-0.016	-0.016	0.000	0.000	0.000	0.000
498	B	513	TRP	0	0.031	0.000	28.573	-0.016	-0.016	0.000	0.000	0.000	0.000
499	B	514	ASN	0	-0.020	-0.011	31.595	-0.008	-0.008	0.000	0.000	0.000	0.000
500	B	515	MET	0	0.007	0.031	24.225	-0.005	-0.005	0.000	0.000	0.000	0.000
501	B	516	LEU	0	-0.035	-0.017	27.411	-0.018	-0.018	0.000	0.000	0.000	0.000
502	B	517	ASN	0	-0.065	-0.038	30.501	0.001	0.001	0.000	0.000	0.000	0.000
503	B	518	PRO	0	0.030	0.027	33.099	-0.004	-0.004	0.000	0.000	0.000	0.000
504	B	519	PRO	0	0.059	0.020	34.129	0.009	0.009	0.000	0.000	0.000	0.000
505	B	520	ALA	0	0.007	0.016	36.268	0.002	0.002	0.000	0.000	0.000	0.000
506	B	521	GLU	-1	-0.869	-0.936	38.628	-0.072	-0.072	0.000	0.000	0.000	0.000
507	B	522	VAL	0	0.011	0.024	37.851	0.003	0.003	0.000	0.000	0.000	0.000
508	B	523	THR	0	-0.012	-0.010	39.063	0.001	0.001	0.000	0.000	0.000	0.000
509	B	524	THR	0	-0.042	-0.029	41.643	0.005	0.005	0.000	0.000	0.000	0.000
510	B	525	LYS	1	0.824	0.929	43.614	0.094	0.094	0.000	0.000	0.000	0.000
511	B	526	SER	0	0.005	0.001	44.052	0.002	0.002	0.000	0.000	0.000	0.000
512	B	527	GLN	0	-0.024	-0.018	44.913	0.004	0.004	0.000	0.000	0.000	0.000
513	B	528	ILE	0	0.022	0.007	48.481	0.002	0.002	0.000	0.000	0.000	0.000
514	B	529	PRO	0	0.044	0.026	48.716	0.002	0.002	0.000	0.000	0.000	0.000
515	B	530	LEU	0	0.046	0.028	45.333	0.001	0.001	0.000	0.000	0.000	0.000
516	B	531	SER	0	-0.108	-0.060	49.873	0.002	0.002	0.000	0.000	0.000	0.000
517	B	532	LYS	1	0.965	0.985	53.272	0.058	0.058	0.000	0.000	0.000	0.000
518	B	533	ILE	0	0.051	0.022	49.440	0.001	0.001	0.000	0.000	0.000	0.000
519	B	534	LYS	1	0.942	0.968	52.753	0.056	0.056	0.000	0.000	0.000	0.000
520	B	535	THR	0	-0.049	-0.025	54.225	0.002	0.002	0.000	0.000	0.000	0.000
521	B	536	LEU	0	-0.027	-0.003	56.166	0.001	0.001	0.000	0.000	0.000	0.000
522	B	537	PHE	0	-0.039	-0.012	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
523	B	538	PRO	0	0.004	0.016	55.102	0.000	0.000	0.000	0.000	0.000	0.000
524	B	539	LEU	0	-0.019	-0.019	51.274	-0.002	-0.002	0.000	0.000	0.000	0.000
525	B	540	ILE	0	0.002	0.000	55.410	0.003	0.003	0.000	0.000	0.000	0.000
526	B	541	GLU	-1	-0.797	-0.885	52.870	-0.060	-0.060	0.000	0.000	0.000	0.000
527	B	542	ALA	0	-0.021	-0.006	55.055	0.003	0.003	0.000	0.000	0.000	0.000
528	B	543	LYS	1	0.851	0.906	57.064	0.056	0.056	0.000	0.000	0.000	0.000
529	B	544	LYS	1	0.982	0.995	59.890	0.049	0.049	0.000	0.000	0.000	0.000
530	B	545	LYS	1	0.982	1.000	57.296	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ASN)