FMO DATABASE

FMODB ID: ZN2LN

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:

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	530
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9845989.164416
FMO2-HF: Nuclear repulsion	9633430.123214
FMO2-HF: Total energy	-212559.041203
FMO2-MP2: Total energy	-213174.340676

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.
-8.293	-3.542	3.141	-3.522	-4.369	-0.022

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 : -0.084 / q_NPA : -0.050

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	0.001	-0.006	3.832	-0.386	1.438	-0.019	-0.943	-0.861	0.001
4	B	9	ALA	0	0.016	0.015	6.564	0.060	0.060	0.000	0.000	0.000	0.000
5	B	10	VAL	0	0.005	-0.009	10.237	-0.205	-0.205	0.000	0.000	0.000	0.000
6	B	11	VAL	0	0.016	0.015	12.650	0.054	0.054	0.000	0.000	0.000	0.000
7	B	12	LEU	0	-0.009	0.003	15.918	-0.073	-0.073	0.000	0.000	0.000	0.000
8	B	13	CYS	0	-0.020	-0.013	18.667	0.014	0.014	0.000	0.000	0.000	0.000
9	B	14	MET	0	-0.014	-0.016	21.891	-0.031	-0.031	0.000	0.000	0.000	0.000
10	B	15	ASP	-1	-0.779	-0.846	24.695	0.105	0.105	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.029	-0.041	28.292	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	17	GLY	0	0.074	0.052	30.870	0.002	0.002	0.000	0.000	0.000	0.000
13	B	18	PHE	0	0.016	0.014	33.809	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	19	THR	0	-0.054	-0.057	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	20	MET	0	-0.054	0.001	28.703	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	21	SER	0	0.021	-0.004	33.795	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	22	ASN	0	-0.058	-0.023	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	23	SER	0	-0.018	-0.002	38.013	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.013	0.011	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	25	PRO	0	0.013	-0.006	40.668	0.000	0.000	0.000	0.000	0.000	0.000
21	B	26	GLY	0	0.006	0.016	41.235	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.114	-0.059	36.227	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.813	-0.895	32.105	0.017	0.017	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.064	0.043	34.596	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	30	PRO	0	0.042	0.004	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	31	PHE	0	0.061	0.037	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	32	GLU	-1	-0.815	-0.900	29.194	0.083	0.083	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.096	-0.062	28.663	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	34	ALA	0	0.013	-0.001	25.412	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	35	LYS	1	0.893	0.954	24.374	-0.090	-0.090	0.000	0.000	0.000	0.000
31	B	36	LYS	1	0.808	0.894	24.876	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.018	-0.010	20.587	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	38	ILE	0	0.054	0.033	20.034	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	39	THR	0	0.017	0.004	19.753	0.028	0.028	0.000	0.000	0.000	0.000
35	B	40	MET	0	-0.096	-0.030	18.658	0.002	0.002	0.000	0.000	0.000	0.000
36	B	41	PHE	0	0.052	0.006	12.347	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	42	VAL	0	0.083	0.024	15.679	0.015	0.015	0.000	0.000	0.000	0.000
38	B	43	GLN	0	-0.009	-0.007	16.965	0.040	0.040	0.000	0.000	0.000	0.000
39	B	44	ARG	1	0.828	0.919	12.904	0.358	0.358	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.031	-0.021	9.321	-0.156	-0.156	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.008	0.016	13.358	0.110	0.110	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.036	-0.037	15.757	0.034	0.034	0.000	0.000	0.000	0.000
43	B	48	ALA	0	-0.096	-0.032	12.301	-0.052	-0.052	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.850	-0.899	11.958	0.271	0.271	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.062	-0.016	7.919	0.121	0.121	0.000	0.000	0.000	0.000
46	B	51	LYS	1	0.949	0.954	4.491	-3.974	-3.795	-0.001	-0.011	-0.167	0.000
47	B	52	ASP	-1	-0.791	-0.900	6.222	0.890	0.890	0.000	0.000	0.000	0.000
48	B	53	GLU	-1	-0.830	-0.891	8.589	2.368	2.368	0.000	0.000	0.000	0.000
49	B	54	ILE	0	-0.023	-0.025	11.498	-0.122	-0.122	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.021	0.030	14.572	0.014	0.014	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.064	-0.031	17.827	-0.051	-0.051	0.000	0.000	0.000	0.000
52	B	57	VAL	0	0.028	0.005	20.788	0.003	0.003	0.000	0.000	0.000	0.000
53	B	58	LEU	0	-0.020	-0.012	23.320	-0.026	-0.026	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.013	-0.004	25.323	0.004	0.004	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.033	0.019	29.250	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	61	THR	0	0.001	0.003	30.618	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.798	-0.902	33.426	0.117	0.117	0.000	0.000	0.000	0.000
58	B	63	GLY	0	-0.024	-0.005	35.278	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	64	THR	0	-0.013	-0.032	32.956	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	65	ASP	-1	-0.943	-0.951	29.995	0.285	0.285	0.000	0.000	0.000	0.000
61	B	66	ASN	0	0.046	-0.006	27.274	0.025	0.025	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.019	0.011	24.410	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.013	-0.008	26.149	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	69	SER	0	-0.034	-0.015	29.711	-0.020	-0.020	0.000	0.000	0.000	0.000
65	B	70	GLY	0	-0.041	-0.018	32.640	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	71	GLY	0	-0.013	-0.005	34.613	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	72	ASP	-1	-0.934	-0.962	37.740	0.131	0.131	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.053	-0.018	34.061	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	74	TYR	0	0.004	-0.001	28.843	0.011	0.011	0.000	0.000	0.000	0.000
70	B	75	GLN	0	0.036	0.025	32.105	0.011	0.011	0.000	0.000	0.000	0.000
71	B	76	ASN	0	-0.070	-0.039	33.327	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.028	0.011	27.399	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.003	-0.004	28.154	0.008	0.008	0.000	0.000	0.000	0.000
74	B	79	VAL	0	0.008	0.012	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	80	HIS	0	-0.049	-0.023	24.187	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	81	ARG	1	0.803	0.871	17.618	-0.590	-0.590	0.000	0.000	0.000	0.000
77	B	82	HIS	0	0.001	-0.017	19.672	-0.038	-0.038	0.000	0.000	0.000	0.000
78	B	83	LEU	0	-0.045	-0.025	13.213	0.054	0.054	0.000	0.000	0.000	0.000
79	B	84	MET	0	-0.054	-0.018	13.769	0.085	0.085	0.000	0.000	0.000	0.000
80	B	85	LEU	0	-0.045	-0.016	9.625	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	86	PRO	0	0.025	0.030	13.133	-0.112	-0.112	0.000	0.000	0.000	0.000
82	B	87	ASP	-1	-0.767	-0.876	16.167	0.568	0.568	0.000	0.000	0.000	0.000
83	B	88	PHE	0	-0.012	-0.043	18.932	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	89	ASP	-1	-0.842	-0.899	22.424	0.327	0.327	0.000	0.000	0.000	0.000
85	B	90	LEU	0	-0.056	-0.016	18.628	-0.023	-0.023	0.000	0.000	0.000	0.000
86	B	91	LEU	0	-0.035	-0.034	20.236	-0.041	-0.041	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.879	-0.937	23.367	0.173	0.173	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.765	-0.886	25.643	0.255	0.255	0.000	0.000	0.000	0.000
89	B	94	ILE	0	-0.041	-0.022	22.548	-0.020	-0.020	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.975	-0.995	26.034	0.100	0.100	0.000	0.000	0.000	0.000
91	B	96	SER	0	-0.088	-0.048	28.439	-0.019	-0.019	0.000	0.000	0.000	0.000
92	B	97	LYS	1	0.863	0.955	28.069	-0.274	-0.274	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.043	-0.031	25.858	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	99	GLN	0	-0.021	-0.006	30.250	-0.022	-0.022	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.071	-0.026	32.681	0.007	0.007	0.000	0.000	0.000	0.000
96	B	101	GLY	0	0.007	0.004	33.872	0.002	0.002	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.067	-0.048	35.320	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	103	GLN	0	-0.044	-0.017	36.259	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	104	GLN	0	0.027	0.012	34.516	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	105	ALA	0	0.018	0.022	31.493	0.002	0.002	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.771	-0.872	31.197	0.093	0.093	0.000	0.000	0.000	0.000
102	B	107	PHE	0	0.052	0.001	26.816	0.011	0.011	0.000	0.000	0.000	0.000
103	B	108	LEU	0	-0.041	-0.016	26.830	0.010	0.010	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.846	-0.932	26.969	0.159	0.159	0.000	0.000	0.000	0.000
105	B	110	ALA	0	0.016	0.005	25.971	0.024	0.024	0.000	0.000	0.000	0.000
106	B	111	LEU	0	-0.019	0.003	20.853	0.030	0.030	0.000	0.000	0.000	0.000
107	B	112	ILE	0	0.003	0.001	22.305	0.031	0.031	0.000	0.000	0.000	0.000
108	B	113	VAL	0	0.048	0.028	23.567	0.032	0.032	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.049	-0.041	19.633	0.044	0.044	0.000	0.000	0.000	0.000
110	B	115	MET	0	-0.035	-0.026	18.850	0.052	0.052	0.000	0.000	0.000	0.000
111	B	116	ASP	-1	-0.898	-0.945	19.216	0.428	0.428	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.035	0.023	17.439	0.059	0.059	0.000	0.000	0.000	0.000
113	B	118	ILE	0	-0.020	-0.016	13.660	0.114	0.114	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.024	-0.004	15.248	0.091	0.091	0.000	0.000	0.000	0.000
115	B	120	HIS	0	-0.021	0.003	17.670	0.054	0.054	0.000	0.000	0.000	0.000
116	B	121	GLU	-1	-0.788	-0.886	16.514	0.740	0.740	0.000	0.000	0.000	0.000
117	B	122	THR	0	-0.154	-0.090	11.398	0.178	0.178	0.000	0.000	0.000	0.000
118	B	123	ILE	0	0.050	0.022	12.240	0.180	0.180	0.000	0.000	0.000	0.000
119	B	124	GLY	0	-0.007	0.012	13.395	0.080	0.080	0.000	0.000	0.000	0.000
120	B	125	LYS	1	0.798	0.881	9.292	-1.339	-1.339	0.000	0.000	0.000	0.000
121	B	126	LYS	1	0.971	0.986	4.800	-1.503	-1.416	-0.001	-0.002	-0.084	0.000
122	B	127	PHE	0	-0.019	-0.001	5.364	1.781	1.781	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.932	-0.954	2.264	-12.559	-10.108	3.164	-2.554	-3.061	-0.023
124	B	129	LYS	1	0.860	0.922	5.096	0.476	0.476	0.000	0.000	0.000	0.000
125	B	130	ARG	1	0.810	0.901	7.314	-0.403	-0.403	0.000	0.000	0.000	0.000
126	B	131	HIS	0	0.026	0.017	10.709	-0.156	-0.156	0.000	0.000	0.000	0.000
127	B	132	ILE	0	0.054	0.028	12.580	0.089	0.089	0.000	0.000	0.000	0.000
128	B	133	GLU	-1	-0.898	-0.948	14.355	-0.026	-0.026	0.000	0.000	0.000	0.000
129	B	134	ILE	0	0.020	0.011	17.993	0.032	0.032	0.000	0.000	0.000	0.000
130	B	135	PHE	0	-0.036	-0.025	18.855	-0.038	-0.038	0.000	0.000	0.000	0.000
131	B	136	THR	0	-0.008	-0.038	24.291	0.010	0.010	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.749	-0.875	27.850	0.037	0.037	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.047	-0.022	28.322	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	139	SER	0	-0.018	-0.029	31.930	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.013	-0.010	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	141	ARG	1	0.933	0.965	35.201	-0.056	-0.056	0.000	0.000	0.000	0.000
137	B	142	PHE	0	0.001	0.002	31.892	0.004	0.004	0.000	0.000	0.000	0.000
138	B	143	SER	0	0.013	0.001	33.990	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	144	LYS	1	0.829	0.898	32.732	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	145	SER	0	-0.017	-0.027	33.506	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	146	GLN	0	0.062	0.051	29.459	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	147	LEU	0	0.023	0.018	28.644	0.008	0.008	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.867	-0.936	27.555	0.044	0.044	0.000	0.000	0.000	0.000
144	B	149	ILE	0	-0.019	-0.011	26.935	0.003	0.003	0.000	0.000	0.000	0.000
145	B	150	ILE	0	0.019	0.006	23.553	0.016	0.016	0.000	0.000	0.000	0.000
146	B	151	ILE	0	0.029	0.006	22.960	0.009	0.009	0.000	0.000	0.000	0.000
147	B	152	HIS	0	-0.028	-0.014	22.419	-0.017	-0.017	0.000	0.000	0.000	0.000
148	B	153	SER	0	-0.010	-0.021	21.775	0.007	0.007	0.000	0.000	0.000	0.000
149	B	154	LEU	0	0.029	0.016	18.082	0.032	0.032	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.882	0.941	17.415	0.055	0.055	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.868	0.947	17.808	-0.086	-0.086	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.070	-0.032	16.338	0.015	0.015	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.890	-0.916	11.219	0.147	0.147	0.000	0.000	0.000	0.000
154	B	159	ILE	0	-0.021	0.000	12.649	0.092	0.092	0.000	0.000	0.000	0.000
155	B	160	SER	0	-0.026	-0.018	12.429	-0.070	-0.070	0.000	0.000	0.000	0.000
156	B	161	LEU	0	-0.007	-0.023	14.554	0.058	0.058	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.054	-0.036	15.372	-0.031	-0.031	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.036	0.015	18.626	0.042	0.042	0.000	0.000	0.000	0.000
159	B	164	PHE	0	-0.021	-0.013	17.892	-0.034	-0.034	0.000	0.000	0.000	0.000
160	B	165	LEU	0	0.045	0.016	23.711	0.020	0.020	0.000	0.000	0.000	0.000
161	B	166	PRO	0	-0.014	-0.006	27.501	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	167	PHE	0	-0.046	-0.019	30.457	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	168	SER	0	-0.003	-0.010	28.928	0.001	0.001	0.000	0.000	0.000	0.000
164	B	169	LEU	0	0.028	0.015	26.734	0.010	0.010	0.000	0.000	0.000	0.000
165	B	170	GLY	0	-0.004	0.009	29.743	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	181	GLY	0	0.067	0.037	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	182	PRO	0	-0.069	-0.055	40.451	0.002	0.002	0.000	0.000	0.000	0.000
168	B	183	PHE	0	0.054	0.034	32.084	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	184	ARG	1	0.926	0.966	34.947	0.047	0.047	0.000	0.000	0.000	0.000
170	B	185	LEU	0	0.033	0.031	29.150	-0.009	-0.009	0.000	0.000	0.000	0.000
171	B	186	GLY	0	0.076	0.025	28.202	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	187	GLY	0	-0.026	-0.004	29.081	-0.013	-0.013	0.000	0.000	0.000	0.000
173	B	188	HIS	0	-0.048	-0.034	27.847	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	189	GLY	0	0.045	0.006	32.167	0.002	0.002	0.000	0.000	0.000	0.000
175	B	190	PRO	0	-0.024	0.008	33.188	0.002	0.002	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.034	0.005	33.459	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	192	PHE	0	-0.005	0.005	33.101	0.002	0.002	0.000	0.000	0.000	0.000
178	B	193	PRO	0	0.054	0.038	35.578	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.048	0.033	33.034	0.007	0.007	0.000	0.000	0.000	0.000
180	B	195	LYS	1	0.942	0.954	37.071	0.025	0.025	0.000	0.000	0.000	0.000
181	B	196	GLY	0	-0.043	-0.028	39.675	0.003	0.003	0.000	0.000	0.000	0.000
182	B	197	ILE	0	-0.026	0.016	34.757	0.004	0.004	0.000	0.000	0.000	0.000
183	B	198	THR	0	0.029	-0.013	38.338	0.000	0.000	0.000	0.000	0.000	0.000
184	B	199	GLU	-1	-0.815	-0.912	39.012	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	200	GLN	0	-0.042	-0.020	36.210	0.001	0.001	0.000	0.000	0.000	0.000
186	B	201	GLN	0	0.028	0.021	34.325	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	202	LYS	1	0.790	0.898	34.267	0.004	0.004	0.000	0.000	0.000	0.000
188	B	203	GLU	-1	-0.827	-0.891	35.315	0.029	0.029	0.000	0.000	0.000	0.000
189	B	204	GLY	0	0.046	0.008	32.605	0.000	0.000	0.000	0.000	0.000	0.000
190	B	205	LEU	0	-0.010	-0.011	29.361	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	206	GLU	-1	-0.826	-0.889	30.336	-0.042	-0.042	0.000	0.000	0.000	0.000
192	B	207	ILE	0	0.001	0.005	29.178	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	208	VAL	0	0.003	0.008	25.246	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.840	0.897	26.011	0.038	0.038	0.000	0.000	0.000	0.000
195	B	210	MET	0	-0.015	-0.005	26.980	-0.008	-0.008	0.000	0.000	0.000	0.000
196	B	211	VAL	0	0.015	0.012	23.175	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	212	MET	0	0.012	0.006	19.183	0.006	0.006	0.000	0.000	0.000	0.000
198	B	213	ILE	0	0.000	0.013	22.560	-0.022	-0.022	0.000	0.000	0.000	0.000
199	B	214	SER	0	-0.054	-0.021	24.605	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	215	LEU	0	-0.089	-0.057	19.356	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	216	GLU	-1	-0.858	-0.911	16.445	-0.265	-0.265	0.000	0.000	0.000	0.000
202	B	217	GLY	0	0.016	0.028	20.377	-0.027	-0.027	0.000	0.000	0.000	0.000
203	B	218	GLU	-1	-0.965	-0.986	23.816	-0.164	-0.164	0.000	0.000	0.000	0.000
204	B	219	ASP	-1	-0.883	-0.954	20.998	-0.259	-0.259	0.000	0.000	0.000	0.000
205	B	220	GLY	0	-0.010	-0.010	21.262	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	221	LEU	0	-0.041	-0.029	22.336	0.015	0.015	0.000	0.000	0.000	0.000
207	B	222	ASP	-1	-0.904	-0.956	20.431	-0.248	-0.248	0.000	0.000	0.000	0.000
208	B	223	GLU	-1	-0.787	-0.861	16.841	-0.296	-0.296	0.000	0.000	0.000	0.000
209	B	224	ILE	0	-0.029	-0.007	20.447	0.033	0.033	0.000	0.000	0.000	0.000
210	B	225	TYR	0	-0.031	-0.043	18.250	-0.032	-0.032	0.000	0.000	0.000	0.000
211	B	226	SER	0	-0.018	-0.023	24.115	0.021	0.021	0.000	0.000	0.000	0.000
212	B	227	PHE	0	0.071	0.017	24.779	-0.015	-0.015	0.000	0.000	0.000	0.000
213	B	228	SER	0	0.024	0.000	25.520	-0.010	-0.010	0.000	0.000	0.000	0.000
214	B	229	GLU	-1	-0.784	-0.848	24.158	-0.126	-0.126	0.000	0.000	0.000	0.000
215	B	230	SER	0	0.026	-0.013	21.364	-0.025	-0.025	0.000	0.000	0.000	0.000
216	B	231	LEU	0	-0.046	-0.014	21.414	-0.014	-0.014	0.000	0.000	0.000	0.000
217	B	232	ARG	1	0.821	0.899	23.533	0.119	0.119	0.000	0.000	0.000	0.000
218	B	233	LYS	1	0.826	0.894	19.872	0.156	0.156	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.007	-0.003	15.143	0.028	0.028	0.000	0.000	0.000	0.000
220	B	235	CYS	0	-0.019	-0.007	15.015	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	236	VAL	0	0.085	0.047	15.346	-0.027	-0.027	0.000	0.000	0.000	0.000
222	B	237	PHE	0	-0.007	0.006	11.337	0.044	0.044	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.784	0.902	10.436	0.170	0.170	0.000	0.000	0.000	0.000
224	B	239	LYS	1	0.798	0.899	10.280	0.133	0.133	0.000	0.000	0.000	0.000
225	B	240	ILE	0	-0.020	-0.012	6.667	0.049	0.049	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.915	-0.941	6.299	-1.311	-1.311	0.000	0.000	0.000	0.000
227	B	242	ARG	1	0.928	0.970	4.400	1.424	1.555	-0.001	-0.009	-0.121	0.000
228	B	243	HIS	0	0.001	-0.007	4.765	0.793	0.872	-0.001	-0.003	-0.075	0.000
229	B	244	SER	0	-0.024	-0.015	6.783	-0.210	-0.210	0.000	0.000	0.000	0.000
230	B	245	ILE	0	-0.028	-0.012	6.979	-0.178	-0.178	0.000	0.000	0.000	0.000
231	B	246	HIS	0	0.033	0.027	10.607	0.137	0.137	0.000	0.000	0.000	0.000
232	B	247	TRP	0	-0.039	-0.017	13.497	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	248	PRO	0	0.005	0.002	15.371	0.088	0.088	0.000	0.000	0.000	0.000
234	B	249	CYS	0	-0.053	0.007	18.447	0.054	0.054	0.000	0.000	0.000	0.000
235	B	250	ARG	1	0.956	0.961	21.301	0.460	0.460	0.000	0.000	0.000	0.000
236	B	251	LEU	0	0.028	0.032	25.613	0.009	0.009	0.000	0.000	0.000	0.000
237	B	252	THR	0	-0.018	-0.017	27.928	0.006	0.006	0.000	0.000	0.000	0.000
238	B	253	ILE	0	0.049	0.026	31.351	0.002	0.002	0.000	0.000	0.000	0.000
239	B	254	GLY	0	0.033	0.025	34.774	0.009	0.009	0.000	0.000	0.000	0.000
240	B	255	SER	0	-0.004	-0.022	35.418	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	256	ASN	0	-0.014	-0.013	35.866	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	257	LEU	0	0.021	0.033	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	258	SER	0	-0.014	-0.014	29.155	-0.018	-0.018	0.000	0.000	0.000	0.000
244	B	259	ILE	0	0.078	0.040	26.145	0.003	0.003	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.805	0.894	20.755	0.480	0.480	0.000	0.000	0.000	0.000
246	B	261	ILE	0	0.026	0.017	21.862	0.000	0.000	0.000	0.000	0.000	0.000
247	B	262	ALA	0	-0.041	-0.035	16.448	-0.039	-0.039	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.022	-0.002	18.242	0.027	0.027	0.000	0.000	0.000	0.000
249	B	264	TYR	0	0.059	0.018	12.012	-0.146	-0.146	0.000	0.000	0.000	0.000
250	B	265	LYS	1	0.904	0.941	15.371	0.840	0.840	0.000	0.000	0.000	0.000
251	B	266	SER	0	-0.014	0.003	15.680	-0.053	-0.053	0.000	0.000	0.000	0.000
252	B	267	ILE	0	0.010	0.006	17.667	0.008	0.008	0.000	0.000	0.000	0.000
253	B	268	LEU	0	0.023	-0.007	15.504	0.002	0.002	0.000	0.000	0.000	0.000
254	B	269	GLN	0	-0.029	-0.002	18.004	0.003	0.003	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.718	-0.835	14.962	-0.529	-0.529	0.000	0.000	0.000	0.000
256	B	271	ARG	1	0.871	0.923	17.259	0.393	0.393	0.000	0.000	0.000	0.000
257	B	272	VAL	0	0.015	-0.001	17.366	-0.025	-0.025	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.880	0.938	12.465	0.497	0.497	0.000	0.000	0.000	0.000
259	B	274	LYS	1	0.834	0.906	16.982	-0.213	-0.213	0.000	0.000	0.000	0.000
260	B	275	THR	0	0.020	0.011	19.200	-0.023	-0.023	0.000	0.000	0.000	0.000
261	B	276	TRP	0	0.001	-0.005	22.572	0.030	0.030	0.000	0.000	0.000	0.000
262	B	277	THR	0	-0.044	-0.023	24.420	-0.012	-0.012	0.000	0.000	0.000	0.000
263	B	278	VAL	0	-0.009	-0.009	26.891	0.006	0.006	0.000	0.000	0.000	0.000
264	B	279	VAL	0	-0.008	-0.001	29.243	0.004	0.004	0.000	0.000	0.000	0.000
265	B	280	ASP	-1	-0.786	-0.883	32.050	0.055	0.055	0.000	0.000	0.000	0.000
266	B	281	ALA	0	-0.042	-0.019	35.049	0.008	0.008	0.000	0.000	0.000	0.000
267	B	282	LYS	1	0.923	0.965	37.113	-0.049	-0.049	0.000	0.000	0.000	0.000
268	B	283	THR	0	-0.020	-0.043	35.170	0.008	0.008	0.000	0.000	0.000	0.000
269	B	284	LEU	0	-0.061	-0.034	31.827	0.014	0.014	0.000	0.000	0.000	0.000
270	B	285	LYS	1	0.928	0.976	29.526	-0.148	-0.148	0.000	0.000	0.000	0.000
271	B	286	LYS	1	0.956	0.966	24.800	-0.074	-0.074	0.000	0.000	0.000	0.000
272	B	287	GLU	-1	-0.902	-0.967	28.118	0.108	0.108	0.000	0.000	0.000	0.000
273	B	288	ASP	-1	-0.853	-0.893	31.768	0.080	0.080	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.062	-0.022	32.975	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	290	GLN	0	-0.001	-0.009	33.496	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	291	LYS	1	0.887	0.938	31.797	0.023	0.023	0.000	0.000	0.000	0.000
277	B	292	GLU	-1	-0.884	-0.936	36.203	0.001	0.001	0.000	0.000	0.000	0.000
278	B	293	THR	0	-0.091	-0.041	37.024	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	294	VAL	0	0.030	0.019	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	295	TYR	0	-0.046	-0.032	38.916	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	296	CYS	0	-0.011	-0.018	45.177	0.002	0.002	0.000	0.000	0.000	0.000
282	B	297	LEU	0	-0.042	-0.019	48.606	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	298	ASN	0	-0.051	-0.027	48.730	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	299	ASP	-1	-1.000	-0.985	50.659	-0.039	-0.039	0.000	0.000	0.000	0.000
285	B	300	ASP	-1	-0.876	-0.947	54.228	-0.026	-0.026	0.000	0.000	0.000	0.000
286	B	301	ASP	-1	-0.979	-0.978	56.416	-0.023	-0.023	0.000	0.000	0.000	0.000
287	B	302	GLU	-1	-0.884	-0.935	49.821	-0.025	-0.025	0.000	0.000	0.000	0.000
288	B	303	THR	0	-0.079	-0.034	53.283	0.003	0.003	0.000	0.000	0.000	0.000
289	B	304	GLU	-1	-0.946	-0.980	47.742	-0.017	-0.017	0.000	0.000	0.000	0.000
290	B	305	VAL	0	-0.017	-0.011	47.438	0.000	0.000	0.000	0.000	0.000	0.000
291	B	306	LEU	0	0.057	0.034	46.160	0.001	0.001	0.000	0.000	0.000	0.000
292	B	307	LYS	1	0.959	0.953	36.661	0.036	0.036	0.000	0.000	0.000	0.000
293	B	308	GLU	-1	-1.025	-1.013	43.278	-0.026	-0.026	0.000	0.000	0.000	0.000
294	B	309	ASP	-1	-0.885	-0.932	45.334	-0.030	-0.030	0.000	0.000	0.000	0.000
295	B	310	ILE	0	-0.072	-0.015	42.975	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	311	ILE	0	-0.016	-0.010	43.261	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	312	GLN	0	-0.095	-0.067	37.681	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	313	GLY	0	0.025	0.000	42.017	0.002	0.002	0.000	0.000	0.000	0.000
299	B	314	PHE	0	-0.049	-0.005	38.212	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	315	ARG	1	0.959	0.986	43.789	0.077	0.077	0.000	0.000	0.000	0.000
301	B	316	TYR	0	-0.009	0.010	45.293	-0.008	-0.008	0.000	0.000	0.000	0.000
302	B	317	GLY	0	0.004	0.000	47.841	0.004	0.004	0.000	0.000	0.000	0.000
303	B	318	SER	0	-0.027	-0.025	49.774	0.000	0.000	0.000	0.000	0.000	0.000
304	B	319	ASP	-1	-0.898	-0.939	50.932	-0.068	-0.068	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.036	-0.027	47.801	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	321	VAL	0	0.001	-0.017	46.740	0.003	0.003	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.021	0.020	45.796	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	323	PHE	0	0.014	-0.007	40.525	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	324	SER	0	0.022	-0.023	41.360	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	325	LYS	1	0.988	0.979	33.129	0.110	0.110	0.000	0.000	0.000	0.000
311	B	326	VAL	0	-0.018	-0.006	36.886	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	327	ASP	-1	-0.830	-0.879	38.676	-0.091	-0.091	0.000	0.000	0.000	0.000
313	B	328	GLU	-1	-0.858	-0.929	36.634	-0.134	-0.134	0.000	0.000	0.000	0.000
314	B	329	GLU	-1	-0.803	-0.877	32.924	-0.183	-0.183	0.000	0.000	0.000	0.000
315	B	330	GLN	0	-0.071	-0.050	35.826	-0.008	-0.008	0.000	0.000	0.000	0.000
316	B	331	MET	0	-0.006	0.013	38.449	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	332	LYS	1	0.829	0.929	30.554	0.181	0.181	0.000	0.000	0.000	0.000
318	B	333	TYR	0	0.012	0.006	32.809	-0.009	-0.009	0.000	0.000	0.000	0.000
319	B	334	LYS	1	0.805	0.882	32.713	0.156	0.156	0.000	0.000	0.000	0.000
320	B	335	SER	0	-0.036	-0.007	29.776	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	336	GLU	-1	-0.762	-0.862	31.063	-0.242	-0.242	0.000	0.000	0.000	0.000
322	B	337	GLY	0	-0.002	-0.014	27.153	-0.007	-0.007	0.000	0.000	0.000	0.000
323	B	338	LYS	1	0.812	0.911	18.562	0.649	0.649	0.000	0.000	0.000	0.000
324	B	339	CYS	0	0.006	0.002	24.934	0.023	0.023	0.000	0.000	0.000	0.000
325	B	340	PHE	0	-0.003	-0.016	24.761	-0.026	-0.026	0.000	0.000	0.000	0.000
326	B	341	SER	0	-0.008	0.004	27.533	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	342	VAL	0	0.013	0.007	31.244	0.001	0.001	0.000	0.000	0.000	0.000
328	B	343	LEU	0	-0.057	-0.021	33.680	0.010	0.010	0.000	0.000	0.000	0.000
329	B	344	GLY	0	0.024	0.012	36.484	0.014	0.014	0.000	0.000	0.000	0.000
330	B	345	PHE	0	-0.003	-0.004	33.924	-0.015	-0.015	0.000	0.000	0.000	0.000
331	B	346	CYS	0	-0.053	-0.022	37.847	0.009	0.009	0.000	0.000	0.000	0.000
332	B	347	LYS	1	1.048	1.026	38.553	0.137	0.137	0.000	0.000	0.000	0.000
333	B	348	SER	0	-0.002	-0.019	36.418	0.000	0.000	0.000	0.000	0.000	0.000
334	B	349	SER	0	0.041	0.014	37.836	0.000	0.000	0.000	0.000	0.000	0.000
335	B	350	GLN	0	-0.088	-0.044	40.559	0.002	0.002	0.000	0.000	0.000	0.000
336	B	351	VAL	0	0.004	0.003	34.495	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	352	GLN	0	0.048	0.033	36.703	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	353	ARG	1	1.052	1.009	29.507	0.243	0.243	0.000	0.000	0.000	0.000
339	B	354	ARG	1	0.848	0.933	33.708	0.146	0.146	0.000	0.000	0.000	0.000
340	B	355	PHE	0	0.002	-0.008	35.898	0.007	0.007	0.000	0.000	0.000	0.000
341	B	356	PHE	0	-0.011	-0.004	29.771	-0.008	-0.008	0.000	0.000	0.000	0.000
342	B	357	MET	0	0.038	0.029	30.759	0.012	0.012	0.000	0.000	0.000	0.000
343	B	358	GLY	0	-0.021	-0.003	27.081	-0.023	-0.023	0.000	0.000	0.000	0.000
344	B	359	ASN	0	-0.053	-0.044	23.664	0.019	0.019	0.000	0.000	0.000	0.000
345	B	360	GLN	0	0.025	0.010	20.623	-0.077	-0.077	0.000	0.000	0.000	0.000
346	B	361	VAL	0	0.017	0.030	21.214	0.036	0.036	0.000	0.000	0.000	0.000
347	B	362	LEU	0	-0.065	-0.030	19.390	-0.072	-0.072	0.000	0.000	0.000	0.000
348	B	363	LYS	1	0.964	1.001	18.900	0.628	0.628	0.000	0.000	0.000	0.000
349	B	364	VAL	0	-0.024	-0.023	19.378	-0.075	-0.075	0.000	0.000	0.000	0.000
350	B	365	PHE	0	0.058	0.024	17.539	0.030	0.030	0.000	0.000	0.000	0.000
351	B	366	ALA	0	0.086	0.061	20.684	-0.004	-0.004	0.000	0.000	0.000	0.000
352	B	367	ALA	0	-0.071	-0.045	18.988	-0.060	-0.060	0.000	0.000	0.000	0.000
353	B	368	ARG	1	0.906	0.934	12.001	1.075	1.075	0.000	0.000	0.000	0.000
354	B	369	ASP	-1	-0.850	-0.927	16.123	-0.735	-0.735	0.000	0.000	0.000	0.000
355	B	370	ASP	-1	-0.817	-0.870	19.283	-0.373	-0.373	0.000	0.000	0.000	0.000
356	B	371	GLU	-1	-0.868	-0.936	22.470	-0.297	-0.297	0.000	0.000	0.000	0.000
357	B	372	ALA	0	0.043	0.025	25.052	0.012	0.012	0.000	0.000	0.000	0.000
358	B	373	ALA	0	-0.043	-0.026	23.946	0.010	0.010	0.000	0.000	0.000	0.000
359	B	374	ALA	0	-0.007	-0.024	23.257	0.001	0.001	0.000	0.000	0.000	0.000
360	B	375	VAL	0	0.058	0.036	25.065	0.008	0.008	0.000	0.000	0.000	0.000
361	B	376	ALA	0	-0.002	0.009	28.721	0.015	0.015	0.000	0.000	0.000	0.000
362	B	377	LEU	0	-0.045	-0.041	24.063	0.009	0.009	0.000	0.000	0.000	0.000
363	B	378	SER	0	-0.031	-0.026	27.545	0.015	0.015	0.000	0.000	0.000	0.000
364	B	379	SER	0	-0.016	-0.019	28.827	0.021	0.021	0.000	0.000	0.000	0.000
365	B	380	LEU	0	-0.054	-0.026	30.285	0.011	0.011	0.000	0.000	0.000	0.000
366	B	381	ILE	0	-0.018	-0.011	25.899	0.009	0.009	0.000	0.000	0.000	0.000
367	B	382	HIS	1	0.931	0.946	30.435	0.267	0.267	0.000	0.000	0.000	0.000
368	B	383	ALA	0	0.015	0.044	33.187	0.013	0.013	0.000	0.000	0.000	0.000
369	B	384	LEU	0	-0.052	-0.036	31.864	0.009	0.009	0.000	0.000	0.000	0.000
370	B	385	ASP	-1	-0.925	-0.969	32.890	-0.231	-0.231	0.000	0.000	0.000	0.000
371	B	386	ASP	-1	-0.906	-0.954	34.929	-0.189	-0.189	0.000	0.000	0.000	0.000
372	B	387	LEU	0	-0.091	-0.039	37.883	0.014	0.014	0.000	0.000	0.000	0.000
373	B	388	ASP	-1	-0.882	-0.902	37.661	-0.180	-0.180	0.000	0.000	0.000	0.000
374	B	389	MET	0	-0.105	-0.056	37.152	0.008	0.008	0.000	0.000	0.000	0.000
375	B	390	VAL	0	-0.022	-0.022	33.438	-0.015	-0.015	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.003	0.008	31.790	0.014	0.014	0.000	0.000	0.000	0.000
377	B	392	ILE	0	0.000	-0.001	32.921	-0.011	-0.011	0.000	0.000	0.000	0.000
378	B	393	VAL	0	-0.005	-0.025	28.965	0.004	0.004	0.000	0.000	0.000	0.000
379	B	394	ARG	1	0.867	0.909	30.752	0.257	0.257	0.000	0.000	0.000	0.000
380	B	395	TYR	0	-0.027	-0.025	21.086	-0.023	-0.023	0.000	0.000	0.000	0.000
381	B	396	ALA	0	0.075	0.035	26.177	0.017	0.017	0.000	0.000	0.000	0.000
382	B	397	TYR	0	-0.039	-0.011	16.331	-0.052	-0.052	0.000	0.000	0.000	0.000
383	B	398	ASP	-1	-0.813	-0.942	21.050	-0.476	-0.476	0.000	0.000	0.000	0.000
384	B	399	LYS	1	1.015	0.998	23.146	0.282	0.282	0.000	0.000	0.000	0.000
385	B	400	ARG	1	0.882	0.957	20.857	0.401	0.401	0.000	0.000	0.000	0.000
386	B	401	ALA	0	-0.071	-0.030	23.799	0.018	0.018	0.000	0.000	0.000	0.000
387	B	402	ASN	0	0.038	0.029	25.857	0.016	0.016	0.000	0.000	0.000	0.000
388	B	403	PRO	0	-0.019	-0.013	28.145	-0.023	-0.023	0.000	0.000	0.000	0.000
389	B	404	GLN	0	0.025	0.006	25.612	0.002	0.002	0.000	0.000	0.000	0.000
390	B	405	VAL	0	0.061	0.040	30.442	-0.007	-0.007	0.000	0.000	0.000	0.000
391	B	406	GLY	0	0.012	-0.013	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
392	B	407	VAL	0	-0.017	0.009	30.503	0.011	0.011	0.000	0.000	0.000	0.000
393	B	408	ALA	0	-0.005	-0.016	28.217	-0.028	-0.028	0.000	0.000	0.000	0.000
394	B	409	PHE	0	-0.005	-0.007	27.860	0.016	0.016	0.000	0.000	0.000	0.000
395	B	410	PRO	0	0.058	0.037	28.195	-0.034	-0.034	0.000	0.000	0.000	0.000
396	B	411	HIS	0	-0.038	-0.029	23.200	0.022	0.022	0.000	0.000	0.000	0.000
397	B	412	ILE	0	0.052	0.027	25.925	-0.032	-0.032	0.000	0.000	0.000	0.000
398	B	413	LYS	1	0.884	0.948	24.032	0.333	0.333	0.000	0.000	0.000	0.000
399	B	414	HIS	0	0.084	0.041	24.412	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	415	ASN	0	0.018	0.005	20.871	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	416	TYR	0	-0.008	0.001	19.963	-0.044	-0.044	0.000	0.000	0.000	0.000
402	B	417	GLU	-1	-0.776	-0.862	22.526	-0.296	-0.296	0.000	0.000	0.000	0.000
403	B	418	CYS	0	-0.091	-0.042	21.876	-0.044	-0.044	0.000	0.000	0.000	0.000
404	B	419	LEU	0	0.027	0.031	24.017	0.034	0.034	0.000	0.000	0.000	0.000
405	B	420	VAL	0	-0.025	-0.020	23.725	-0.055	-0.055	0.000	0.000	0.000	0.000
406	B	421	TYR	0	-0.012	-0.019	24.206	0.029	0.029	0.000	0.000	0.000	0.000
407	B	422	VAL	0	-0.023	-0.015	24.912	-0.030	-0.030	0.000	0.000	0.000	0.000
408	B	423	GLN	0	-0.010	0.010	27.429	0.014	0.014	0.000	0.000	0.000	0.000
409	B	424	LEU	0	-0.016	-0.014	29.400	0.009	0.009	0.000	0.000	0.000	0.000
410	B	425	PRO	0	-0.038	-0.017	33.188	-0.005	-0.005	0.000	0.000	0.000	0.000
411	B	426	PHE	0	0.018	0.012	32.660	0.000	0.000	0.000	0.000	0.000	0.000
412	B	427	MET	0	0.005	0.001	37.558	0.006	0.006	0.000	0.000	0.000	0.000
413	B	428	GLU	-1	-0.892	-0.962	39.415	-0.158	-0.158	0.000	0.000	0.000	0.000
414	B	429	ASP	-1	-0.881	-0.929	35.471	-0.199	-0.199	0.000	0.000	0.000	0.000
415	B	430	LEU	0	-0.111	-0.047	38.510	0.002	0.002	0.000	0.000	0.000	0.000
416	B	431	ARG	1	0.956	0.966	39.429	0.145	0.145	0.000	0.000	0.000	0.000
417	B	432	GLN	0	-0.014	-0.006	43.792	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	433	TYR	0	-0.008	0.005	43.431	0.003	0.003	0.000	0.000	0.000	0.000
419	B	434	MET	0	0.029	0.019	48.036	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	435	PHE	0	0.005	-0.003	45.773	0.002	0.002	0.000	0.000	0.000	0.000
421	B	436	SER	0	-0.021	-0.014	51.032	0.001	0.001	0.000	0.000	0.000	0.000
422	B	437	SER	0	0.005	-0.003	52.714	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	438	LEU	0	0.032	0.010	49.833	0.003	0.003	0.000	0.000	0.000	0.000
424	B	439	LYS	1	1.014	1.014	53.363	0.086	0.086	0.000	0.000	0.000	0.000
425	B	440	ASN	0	-0.024	-0.013	54.890	0.003	0.003	0.000	0.000	0.000	0.000
426	B	441	SER	0	0.037	0.029	56.483	0.002	0.002	0.000	0.000	0.000	0.000
427	B	442	LYS	1	0.942	0.965	58.515	0.062	0.062	0.000	0.000	0.000	0.000
428	B	443	LYS	1	0.896	0.932	58.578	0.065	0.065	0.000	0.000	0.000	0.000
429	B	444	TYR	0	0.015	-0.018	55.630	0.001	0.001	0.000	0.000	0.000	0.000
430	B	445	ALA	0	0.018	0.050	56.239	-0.002	-0.002	0.000	0.000	0.000	0.000
431	B	446	PRO	0	0.008	0.016	54.347	0.002	0.002	0.000	0.000	0.000	0.000
432	B	447	THR	0	0.001	-0.021	57.389	0.000	0.000	0.000	0.000	0.000	0.000
433	B	448	GLU	-1	-0.800	-0.913	58.220	-0.063	-0.063	0.000	0.000	0.000	0.000
434	B	449	ALA	0	0.016	0.016	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	450	GLN	0	-0.020	-0.003	55.832	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	451	LEU	0	0.020	0.004	53.422	-0.003	-0.003	0.000	0.000	0.000	0.000
437	B	452	ASN	0	-0.001	-0.012	53.173	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	453	ALA	0	-0.021	0.000	53.525	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	454	VAL	0	-0.035	-0.026	48.471	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	455	ASP	-1	-0.936	-0.957	48.804	-0.082	-0.082	0.000	0.000	0.000	0.000
441	B	456	ALA	0	0.042	0.016	49.091	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	457	LEU	0	-0.068	-0.041	46.028	0.000	0.000	0.000	0.000	0.000	0.000
443	B	458	ILE	0	-0.020	-0.020	43.687	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	459	ASP	-1	-0.907	-0.933	43.982	-0.086	-0.086	0.000	0.000	0.000	0.000
445	B	460	SER	0	-0.103	-0.055	44.728	0.000	0.000	0.000	0.000	0.000	0.000
446	B	461	MET	0	-0.078	-0.056	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	462	SER	0	0.033	0.035	40.502	-0.009	-0.009	0.000	0.000	0.000	0.000
448	B	463	LEU	0	-0.014	-0.017	34.794	0.003	0.003	0.000	0.000	0.000	0.000
449	B	464	ALA	0	0.005	0.010	35.214	-0.009	-0.009	0.000	0.000	0.000	0.000
450	B	465	LYS	1	0.843	0.905	36.795	0.099	0.099	0.000	0.000	0.000	0.000
451	B	466	LYS	1	0.862	0.935	37.327	0.109	0.109	0.000	0.000	0.000	0.000
452	B	467	ASP	-1	-0.797	-0.905	36.741	-0.083	-0.083	0.000	0.000	0.000	0.000
453	B	468	GLU	-1	-0.921	-0.952	34.073	-0.116	-0.116	0.000	0.000	0.000	0.000
454	B	469	LYS	1	0.796	0.892	38.253	0.088	0.088	0.000	0.000	0.000	0.000
455	B	470	THR	0	0.106	0.065	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	471	ASP	-1	-0.910	-0.936	38.482	-0.113	-0.113	0.000	0.000	0.000	0.000
457	B	472	THR	0	0.029	0.017	33.362	-0.007	-0.007	0.000	0.000	0.000	0.000
458	B	473	LEU	0	-0.089	-0.045	35.332	0.009	0.009	0.000	0.000	0.000	0.000
459	B	474	GLU	-1	-0.863	-0.937	32.130	-0.162	-0.162	0.000	0.000	0.000	0.000
460	B	475	ASP	-1	-0.902	-0.969	30.139	-0.174	-0.174	0.000	0.000	0.000	0.000
461	B	476	LEU	0	-0.022	-0.024	31.450	0.001	0.001	0.000	0.000	0.000	0.000
462	B	477	PHE	0	-0.070	-0.044	31.070	0.007	0.007	0.000	0.000	0.000	0.000
463	B	478	PRO	0	0.045	0.032	26.494	-0.009	-0.009	0.000	0.000	0.000	0.000
464	B	479	THR	0	0.023	-0.010	26.360	-0.017	-0.017	0.000	0.000	0.000	0.000
465	B	480	THR	0	-0.076	-0.032	22.933	-0.003	-0.003	0.000	0.000	0.000	0.000
466	B	481	LYS	1	0.959	0.987	21.407	0.207	0.207	0.000	0.000	0.000	0.000
467	B	482	ILE	0	-0.016	0.006	21.431	0.000	0.000	0.000	0.000	0.000	0.000
468	B	483	PRO	0	0.007	0.027	19.454	-0.024	-0.024	0.000	0.000	0.000	0.000
469	B	484	ASN	0	-0.012	-0.026	20.822	0.052	0.052	0.000	0.000	0.000	0.000
470	B	485	PRO	0	0.078	0.033	22.314	0.006	0.006	0.000	0.000	0.000	0.000
471	B	486	ARG	1	0.935	0.964	23.014	0.175	0.175	0.000	0.000	0.000	0.000
472	B	487	PHE	0	-0.020	-0.014	19.309	0.009	0.009	0.000	0.000	0.000	0.000
473	B	488	GLN	0	0.095	0.038	18.634	0.047	0.047	0.000	0.000	0.000	0.000
474	B	489	ARG	1	0.810	0.914	22.379	0.037	0.037	0.000	0.000	0.000	0.000
475	B	490	LEU	0	0.007	-0.007	21.406	0.016	0.016	0.000	0.000	0.000	0.000
476	B	491	PHE	0	0.009	-0.003	17.171	0.015	0.015	0.000	0.000	0.000	0.000
477	B	492	GLN	0	0.067	0.063	22.660	0.012	0.012	0.000	0.000	0.000	0.000
478	B	493	CYS	0	-0.104	-0.054	25.842	0.011	0.011	0.000	0.000	0.000	0.000
479	B	494	LEU	0	-0.034	-0.018	21.683	0.009	0.009	0.000	0.000	0.000	0.000
480	B	495	LEU	0	0.069	0.043	23.672	0.019	0.019	0.000	0.000	0.000	0.000
481	B	496	HIS	0	0.008	0.007	25.529	0.013	0.013	0.000	0.000	0.000	0.000
482	B	497	ARG	1	0.767	0.865	28.346	-0.073	-0.073	0.000	0.000	0.000	0.000
483	B	498	ALA	0	-0.027	-0.014	26.034	0.004	0.004	0.000	0.000	0.000	0.000
484	B	499	LEU	0	0.058	0.036	26.623	0.006	0.006	0.000	0.000	0.000	0.000
485	B	500	HIS	1	0.852	0.933	30.000	-0.117	-0.117	0.000	0.000	0.000	0.000
486	B	501	PRO	0	0.037	0.020	32.226	-0.014	-0.014	0.000	0.000	0.000	0.000
487	B	502	ARG	1	0.937	0.957	33.895	-0.100	-0.100	0.000	0.000	0.000	0.000
488	B	503	GLU	-1	-0.888	-0.918	35.304	0.057	0.057	0.000	0.000	0.000	0.000
489	B	504	PRO	0	0.018	0.028	35.402	0.001	0.001	0.000	0.000	0.000	0.000
490	B	505	LEU	0	-0.017	-0.024	30.632	0.004	0.004	0.000	0.000	0.000	0.000
491	B	506	PRO	0	0.034	0.044	31.032	-0.006	-0.006	0.000	0.000	0.000	0.000
492	B	507	PRO	0	0.061	0.029	33.071	-0.009	-0.009	0.000	0.000	0.000	0.000
493	B	508	ILE	0	-0.025	-0.023	30.296	0.004	0.004	0.000	0.000	0.000	0.000
494	B	509	GLN	0	0.041	0.028	26.897	-0.008	-0.008	0.000	0.000	0.000	0.000
495	B	510	GLN	0	0.061	0.006	31.184	-0.016	-0.016	0.000	0.000	0.000	0.000
496	B	511	HIS	0	0.063	0.042	25.381	-0.001	-0.001	0.000	0.000	0.000	0.000
497	B	512	ILE	0	0.002	0.008	25.335	-0.014	-0.014	0.000	0.000	0.000	0.000
498	B	513	TRP	0	0.039	0.000	28.838	-0.015	-0.015	0.000	0.000	0.000	0.000
499	B	514	ASN	0	-0.059	-0.033	31.618	-0.007	-0.007	0.000	0.000	0.000	0.000
500	B	515	MET	0	-0.012	0.026	24.301	-0.007	-0.007	0.000	0.000	0.000	0.000
501	B	516	LEU	0	-0.036	-0.020	27.566	-0.015	-0.015	0.000	0.000	0.000	0.000
502	B	517	ASN	0	-0.060	-0.029	30.760	-0.001	-0.001	0.000	0.000	0.000	0.000
503	B	518	PRO	0	0.018	0.018	33.185	-0.004	-0.004	0.000	0.000	0.000	0.000
504	B	519	PRO	0	0.060	0.023	34.129	0.008	0.008	0.000	0.000	0.000	0.000
505	B	520	ALA	0	-0.023	-0.016	36.193	0.002	0.002	0.000	0.000	0.000	0.000
506	B	521	GLU	-1	-0.902	-0.946	38.867	-0.058	-0.058	0.000	0.000	0.000	0.000
507	B	522	VAL	0	0.008	0.006	37.925	0.003	0.003	0.000	0.000	0.000	0.000
508	B	523	THR	0	0.017	0.012	39.478	0.001	0.001	0.000	0.000	0.000	0.000
509	B	524	THR	0	-0.031	-0.019	42.088	0.005	0.005	0.000	0.000	0.000	0.000
510	B	525	LYS	1	0.951	0.984	42.968	0.080	0.080	0.000	0.000	0.000	0.000
511	B	526	SER	0	0.002	0.009	44.520	0.002	0.002	0.000	0.000	0.000	0.000
512	B	527	GLN	0	-0.020	-0.007	45.346	0.004	0.004	0.000	0.000	0.000	0.000
513	B	528	ILE	0	0.049	0.023	48.831	0.001	0.001	0.000	0.000	0.000	0.000
514	B	529	PRO	0	0.044	0.035	49.047	0.002	0.002	0.000	0.000	0.000	0.000
515	B	530	LEU	0	0.035	0.015	45.577	0.000	0.000	0.000	0.000	0.000	0.000
516	B	531	SER	0	-0.114	-0.072	50.055	0.002	0.002	0.000	0.000	0.000	0.000
517	B	532	LYS	1	0.972	0.970	53.419	0.049	0.049	0.000	0.000	0.000	0.000
518	B	533	ILE	0	0.055	0.029	49.862	0.001	0.001	0.000	0.000	0.000	0.000
519	B	534	LYS	1	0.940	0.971	52.962	0.044	0.044	0.000	0.000	0.000	0.000
520	B	535	THR	0	-0.085	-0.031	54.377	0.002	0.002	0.000	0.000	0.000	0.000
521	B	536	LEU	0	-0.001	0.002	56.425	0.001	0.001	0.000	0.000	0.000	0.000
522	B	537	PHE	0	-0.037	-0.008	53.512	-0.001	-0.001	0.000	0.000	0.000	0.000
523	B	538	PRO	0	0.004	0.019	55.556	0.000	0.000	0.000	0.000	0.000	0.000
524	B	539	LEU	0	0.003	-0.008	51.411	-0.002	-0.002	0.000	0.000	0.000	0.000
525	B	540	ILE	0	-0.020	-0.016	55.537	0.002	0.002	0.000	0.000	0.000	0.000
526	B	541	GLU	-1	-0.915	-0.948	52.855	-0.048	-0.048	0.000	0.000	0.000	0.000
527	B	542	ALA	0	-0.006	-0.006	55.765	0.003	0.003	0.000	0.000	0.000	0.000
528	B	543	LYS	1	0.940	0.968	57.610	0.042	0.042	0.000	0.000	0.000	0.000
529	B	544	LYS	1	0.982	0.999	60.288	0.038	0.038	0.000	0.000	0.000	0.000
530	B	545	LYS	1	0.993	1.001	57.237	0.055	0.055	0.000	0.000	0.000	0.000

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