FMO DATABASE

FMODB ID: 6G37Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9845052.588404
FMO2-HF: Nuclear repulsion	9632496.82314
FMO2-HF: Total energy	-212555.765264
FMO2-MP2: Total energy	-213171.225077

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.
-10.817	-10.674	10.751	-5.436	-5.456	-0.04

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 : -0.086 / q_NPA : -0.048

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	0.002	-0.004	3.832	-0.975	0.921	-0.018	-1.003	-0.874	0.002
4	B	9	ALA	0	0.016	0.018	6.608	0.111	0.111	0.000	0.000	0.000	0.000
5	B	10	VAL	0	0.020	-0.003	10.220	-0.243	-0.243	0.000	0.000	0.000	0.000
6	B	11	VAL	0	0.010	0.015	12.690	0.061	0.061	0.000	0.000	0.000	0.000
7	B	12	LEU	0	-0.006	0.004	16.342	-0.080	-0.080	0.000	0.000	0.000	0.000
8	B	13	CYS	0	-0.015	-0.009	18.705	0.019	0.019	0.000	0.000	0.000	0.000
9	B	14	MET	0	0.013	-0.008	21.926	-0.031	-0.031	0.000	0.000	0.000	0.000
10	B	15	ASP	-1	-0.777	-0.826	24.732	0.118	0.118	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.036	-0.039	28.326	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	17	GLY	0	0.076	0.050	30.908	0.001	0.001	0.000	0.000	0.000	0.000
13	B	18	PHE	0	-0.001	0.007	33.844	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	19	THR	0	-0.021	-0.019	34.839	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	20	MET	0	-0.065	-0.002	28.823	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	21	SER	0	0.009	-0.012	33.827	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	22	ASN	0	-0.044	-0.017	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	23	SER	0	-0.022	-0.002	38.042	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.015	0.014	37.840	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	25	PRO	0	0.002	-0.011	40.696	0.001	0.001	0.000	0.000	0.000	0.000
21	B	26	GLY	0	0.012	0.012	41.262	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.114	-0.054	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.794	-0.894	32.122	0.042	0.042	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.050	0.043	34.326	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	30	PRO	0	0.050	0.006	31.058	0.000	0.000	0.000	0.000	0.000	0.000
26	B	31	PHE	0	0.094	0.044	29.587	0.001	0.001	0.000	0.000	0.000	0.000
27	B	32	GLU	-1	-0.862	-0.938	29.230	0.111	0.111	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.109	-0.061	28.631	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	34	ALA	0	0.020	0.003	25.443	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	35	LYS	1	0.933	0.985	24.409	-0.118	-0.118	0.000	0.000	0.000	0.000
31	B	36	LYS	1	0.811	0.906	24.915	-0.039	-0.039	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.022	-0.007	20.566	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	38	ILE	0	0.060	0.037	20.072	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	39	THR	0	0.015	-0.007	19.793	0.037	0.037	0.000	0.000	0.000	0.000
35	B	40	MET	0	-0.096	-0.030	18.623	0.007	0.007	0.000	0.000	0.000	0.000
36	B	41	PHE	0	0.047	-0.006	12.369	0.000	0.000	0.000	0.000	0.000	0.000
37	B	42	VAL	0	0.091	0.030	15.719	0.035	0.035	0.000	0.000	0.000	0.000
38	B	43	GLN	0	-0.031	-0.016	17.011	0.056	0.056	0.000	0.000	0.000	0.000
39	B	44	ARG	1	0.866	0.942	13.419	0.144	0.144	0.000	0.000	0.000	0.000
40	B	45	GLN	0	-0.018	-0.020	9.582	-0.170	-0.170	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.008	0.017	13.342	0.138	0.138	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.027	-0.033	15.740	0.041	0.041	0.000	0.000	0.000	0.000
43	B	48	ALA	0	-0.112	-0.043	12.269	-0.065	-0.065	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.938	-0.971	11.943	0.490	0.490	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.045	-0.011	7.902	0.090	0.090	0.000	0.000	0.000	0.000
46	B	51	LYS	1	0.960	0.962	4.236	-4.988	-4.779	-0.001	-0.024	-0.184	0.000
47	B	52	ASP	-1	-0.839	-0.923	6.415	1.466	1.466	0.000	0.000	0.000	0.000
48	B	53	GLU	-1	-0.939	-0.958	8.589	2.133	2.133	0.000	0.000	0.000	0.000
49	B	54	ILE	0	-0.018	-0.023	11.382	-0.150	-0.150	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.015	0.026	14.623	0.008	0.008	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.070	-0.036	17.876	-0.050	-0.050	0.000	0.000	0.000	0.000
52	B	57	VAL	0	0.036	0.013	20.834	0.000	0.000	0.000	0.000	0.000	0.000
53	B	58	LEU	0	-0.031	-0.021	23.363	-0.025	-0.025	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.001	0.000	25.705	0.003	0.003	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.042	0.022	29.287	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	61	THR	0	-0.007	-0.010	30.553	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.822	-0.927	33.468	0.131	0.131	0.000	0.000	0.000	0.000
58	B	63	GLY	0	-0.037	-0.013	35.330	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	64	THR	0	0.006	-0.006	32.946	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	65	ASP	-1	-0.944	-0.953	29.412	0.310	0.310	0.000	0.000	0.000	0.000
61	B	66	ASN	0	0.045	-0.003	27.143	0.026	0.026	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.014	0.007	24.450	-0.023	-0.023	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.006	-0.002	26.048	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	69	SER	0	-0.024	-0.005	29.733	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	70	GLY	0	-0.048	-0.023	32.656	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	71	GLY	0	-0.020	-0.013	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	72	ASP	-1	-0.930	-0.962	37.720	0.130	0.130	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.039	-0.007	34.155	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	74	TYR	0	0.021	0.003	28.915	0.009	0.009	0.000	0.000	0.000	0.000
70	B	75	GLN	0	0.012	-0.001	32.141	0.013	0.013	0.000	0.000	0.000	0.000
71	B	76	ASN	0	-0.063	-0.038	33.363	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.027	0.014	27.456	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	78	THR	0	0.001	-0.009	28.018	0.006	0.006	0.000	0.000	0.000	0.000
74	B	79	VAL	0	0.004	0.010	22.667	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	80	HIS	0	-0.072	-0.028	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	81	ARG	1	0.838	0.894	17.996	-0.639	-0.639	0.000	0.000	0.000	0.000
77	B	82	HIS	0	0.007	0.000	19.707	-0.034	-0.034	0.000	0.000	0.000	0.000
78	B	83	LEU	0	-0.035	-0.023	12.993	0.064	0.064	0.000	0.000	0.000	0.000
79	B	84	MET	0	-0.037	-0.018	13.808	0.074	0.074	0.000	0.000	0.000	0.000
80	B	85	LEU	0	-0.053	-0.020	9.649	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	86	PRO	0	0.006	0.019	12.892	-0.141	-0.141	0.000	0.000	0.000	0.000
82	B	87	ASP	-1	-0.768	-0.871	16.002	0.656	0.656	0.000	0.000	0.000	0.000
83	B	88	PHE	0	-0.030	-0.056	18.766	-0.052	-0.052	0.000	0.000	0.000	0.000
84	B	89	ASP	-1	-0.832	-0.896	22.172	0.367	0.367	0.000	0.000	0.000	0.000
85	B	90	LEU	0	-0.056	-0.012	18.752	-0.024	-0.024	0.000	0.000	0.000	0.000
86	B	91	LEU	0	-0.049	-0.044	20.267	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.903	-0.943	23.417	0.219	0.219	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.836	-0.921	25.665	0.308	0.308	0.000	0.000	0.000	0.000
89	B	94	ILE	0	-0.065	-0.037	22.615	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-1.001	-1.009	26.081	0.142	0.142	0.000	0.000	0.000	0.000
91	B	96	SER	0	-0.088	-0.045	28.486	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	97	LYS	1	0.969	1.006	29.297	-0.285	-0.285	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.044	-0.038	25.870	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	99	GLN	0	-0.018	-0.003	30.298	-0.022	-0.022	0.000	0.000	0.000	0.000
95	B	100	PRO	0	-0.077	-0.026	32.725	0.007	0.007	0.000	0.000	0.000	0.000
96	B	101	GLY	0	0.017	0.005	33.920	0.002	0.002	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.042	-0.016	35.361	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	103	GLN	0	-0.039	-0.015	36.309	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	104	GLN	0	0.021	0.002	34.835	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	105	ALA	0	0.028	0.027	31.568	0.001	0.001	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.761	-0.874	31.621	0.090	0.090	0.000	0.000	0.000	0.000
102	B	107	PHE	0	0.049	-0.001	26.732	0.012	0.012	0.000	0.000	0.000	0.000
103	B	108	LEU	0	-0.046	-0.015	26.854	0.010	0.010	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.853	-0.924	26.992	0.153	0.153	0.000	0.000	0.000	0.000
105	B	110	ALA	0	0.018	0.002	25.940	0.024	0.024	0.000	0.000	0.000	0.000
106	B	111	LEU	0	-0.043	-0.015	20.787	0.031	0.031	0.000	0.000	0.000	0.000
107	B	112	ILE	0	0.009	0.003	22.331	0.029	0.029	0.000	0.000	0.000	0.000
108	B	113	VAL	0	0.056	0.032	23.595	0.030	0.030	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.045	-0.032	19.632	0.050	0.050	0.000	0.000	0.000	0.000
110	B	115	MET	0	-0.043	-0.036	18.879	0.053	0.053	0.000	0.000	0.000	0.000
111	B	116	ASP	-1	-0.919	-0.954	19.246	0.428	0.428	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.040	0.028	17.447	0.057	0.057	0.000	0.000	0.000	0.000
113	B	118	ILE	0	-0.016	-0.013	13.767	0.113	0.113	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.044	-0.016	15.273	0.077	0.077	0.000	0.000	0.000	0.000
115	B	120	HIS	0	0.004	0.005	17.696	0.042	0.042	0.000	0.000	0.000	0.000
116	B	121	GLU	-1	-0.799	-0.905	16.498	0.781	0.781	0.000	0.000	0.000	0.000
117	B	122	THR	0	-0.162	-0.088	11.476	0.175	0.175	0.000	0.000	0.000	0.000
118	B	123	ILE	0	0.046	0.022	12.252	0.160	0.160	0.000	0.000	0.000	0.000
119	B	124	GLY	0	-0.004	0.012	13.398	0.093	0.093	0.000	0.000	0.000	0.000
120	B	125	LYS	1	0.847	0.921	9.242	-1.595	-1.595	0.000	0.000	0.000	0.000
121	B	126	LYS	1	0.973	0.986	5.066	-0.647	-0.647	0.000	0.000	0.000	0.000
122	B	127	PHE	0	-0.008	-0.008	5.370	1.867	1.867	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.972	-0.989	1.948	-14.173	-16.458	10.773	-4.392	-4.096	-0.042
124	B	129	LYS	1	0.941	0.971	5.239	-0.003	0.082	-0.001	-0.003	-0.080	0.000
125	B	130	ARG	1	0.876	0.958	7.326	-0.160	-0.160	0.000	0.000	0.000	0.000
126	B	131	HIS	0	0.021	0.048	10.731	-0.192	-0.192	0.000	0.000	0.000	0.000
127	B	132	ILE	0	0.054	0.031	12.602	0.102	0.102	0.000	0.000	0.000	0.000
128	B	133	GLU	-1	-0.893	-0.948	14.646	0.002	0.002	0.000	0.000	0.000	0.000
129	B	134	ILE	0	0.025	0.013	18.019	0.036	0.036	0.000	0.000	0.000	0.000
130	B	135	PHE	0	-0.036	-0.025	19.049	-0.039	-0.039	0.000	0.000	0.000	0.000
131	B	136	THR	0	-0.018	-0.062	24.319	0.010	0.010	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.767	-0.900	27.876	0.050	0.050	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.051	-0.028	28.631	-0.011	-0.011	0.000	0.000	0.000	0.000
134	B	139	SER	0	-0.021	-0.026	31.950	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.022	-0.021	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	141	ARG	1	0.931	0.965	35.223	-0.060	-0.060	0.000	0.000	0.000	0.000
137	B	142	PHE	0	-0.001	0.001	32.095	0.004	0.004	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.006	-0.003	34.091	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	144	LYS	1	0.873	0.916	32.747	-0.040	-0.040	0.000	0.000	0.000	0.000
140	B	145	SER	0	-0.018	-0.022	33.515	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	146	GLN	0	0.060	0.048	29.418	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	147	LEU	0	0.032	0.020	28.655	0.007	0.007	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.869	-0.938	27.560	0.024	0.024	0.000	0.000	0.000	0.000
144	B	149	ILE	0	-0.021	-0.011	26.975	0.001	0.001	0.000	0.000	0.000	0.000
145	B	150	ILE	0	0.004	-0.008	23.369	0.012	0.012	0.000	0.000	0.000	0.000
146	B	151	ILE	0	0.031	0.010	22.968	0.006	0.006	0.000	0.000	0.000	0.000
147	B	152	HIS	0	-0.031	-0.015	22.418	-0.025	-0.025	0.000	0.000	0.000	0.000
148	B	153	SER	0	0.004	-0.010	21.624	0.002	0.002	0.000	0.000	0.000	0.000
149	B	154	LEU	0	0.019	0.017	18.175	0.027	0.027	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.890	0.948	17.416	0.074	0.074	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.879	0.950	17.693	-0.041	-0.041	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.057	-0.015	16.327	0.008	0.008	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.946	-0.950	11.202	-0.050	-0.050	0.000	0.000	0.000	0.000
154	B	159	ILE	0	-0.024	-0.012	12.651	0.078	0.078	0.000	0.000	0.000	0.000
155	B	160	SER	0	-0.060	-0.076	12.611	-0.067	-0.067	0.000	0.000	0.000	0.000
156	B	161	LEU	0	0.013	-0.021	14.557	0.067	0.067	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.039	-0.012	15.346	-0.027	-0.027	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.027	0.014	18.637	0.045	0.045	0.000	0.000	0.000	0.000
159	B	164	PHE	0	-0.020	-0.015	17.833	-0.031	-0.031	0.000	0.000	0.000	0.000
160	B	165	LEU	0	0.041	0.012	23.729	0.020	0.020	0.000	0.000	0.000	0.000
161	B	166	PRO	0	-0.021	-0.004	27.519	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	167	PHE	0	-0.051	-0.019	30.458	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	168	SER	0	0.002	-0.013	28.935	0.001	0.001	0.000	0.000	0.000	0.000
164	B	169	LEU	0	0.047	0.028	26.840	0.010	0.010	0.000	0.000	0.000	0.000
165	B	170	GLY	0	-0.014	0.004	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	181	GLY	0	0.042	0.012	41.106	0.001	0.001	0.000	0.000	0.000	0.000
167	B	182	PRO	0	-0.045	-0.031	40.465	0.003	0.003	0.000	0.000	0.000	0.000
168	B	183	PHE	0	0.058	0.036	32.162	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	184	ARG	1	0.938	0.965	34.853	0.029	0.029	0.000	0.000	0.000	0.000
170	B	185	LEU	0	0.030	0.032	29.364	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	186	GLY	0	0.081	0.031	28.217	0.001	0.001	0.000	0.000	0.000	0.000
172	B	187	GLY	0	-0.021	-0.003	29.097	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	188	HIS	0	-0.031	-0.011	27.858	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	189	GLY	0	0.045	0.005	32.171	0.001	0.001	0.000	0.000	0.000	0.000
175	B	190	PRO	0	-0.029	0.009	33.058	0.001	0.001	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.026	-0.022	33.465	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	192	PHE	0	0.004	0.028	33.682	0.000	0.000	0.000	0.000	0.000	0.000
178	B	193	PRO	0	0.055	0.035	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.058	0.040	33.244	0.007	0.007	0.000	0.000	0.000	0.000
180	B	195	LYS	1	0.933	0.947	37.076	0.022	0.022	0.000	0.000	0.000	0.000
181	B	196	GLY	0	-0.043	-0.026	39.671	0.003	0.003	0.000	0.000	0.000	0.000
182	B	197	ILE	0	-0.037	0.011	35.032	0.004	0.004	0.000	0.000	0.000	0.000
183	B	198	THR	0	0.021	-0.020	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	199	GLU	-1	-0.858	-0.955	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	200	GLN	0	-0.001	0.013	36.241	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	GLN	0	0.033	0.024	34.217	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	202	LYS	1	0.843	0.941	34.279	0.005	0.005	0.000	0.000	0.000	0.000
188	B	203	GLU	-1	-0.867	-0.912	35.322	0.025	0.025	0.000	0.000	0.000	0.000
189	B	204	GLY	0	0.026	-0.003	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	205	LEU	0	-0.013	-0.014	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	206	GLU	-1	-0.898	-0.950	30.340	-0.044	-0.044	0.000	0.000	0.000	0.000
192	B	207	ILE	0	0.004	0.006	29.145	-0.006	-0.006	0.000	0.000	0.000	0.000
193	B	208	VAL	0	-0.007	0.004	25.252	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.932	0.965	26.013	0.044	0.044	0.000	0.000	0.000	0.000
195	B	210	MET	0	-0.015	-0.004	26.976	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	211	VAL	0	0.007	0.007	23.130	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	212	MET	0	0.004	0.001	19.359	0.003	0.003	0.000	0.000	0.000	0.000
198	B	213	ILE	0	0.006	0.017	22.551	-0.025	-0.025	0.000	0.000	0.000	0.000
199	B	214	SER	0	-0.066	-0.026	24.590	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	215	LEU	0	-0.093	-0.064	19.305	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	216	GLU	-1	-0.931	-0.952	16.924	-0.292	-0.292	0.000	0.000	0.000	0.000
202	B	217	GLY	0	0.004	0.017	20.361	-0.029	-0.029	0.000	0.000	0.000	0.000
203	B	218	GLU	-1	-0.971	-0.990	23.796	-0.185	-0.185	0.000	0.000	0.000	0.000
204	B	219	ASP	-1	-0.847	-0.936	21.026	-0.278	-0.278	0.000	0.000	0.000	0.000
205	B	220	GLY	0	-0.033	-0.021	21.252	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	221	LEU	0	-0.050	-0.037	22.325	0.021	0.021	0.000	0.000	0.000	0.000
207	B	222	ASP	-1	-0.896	-0.947	21.348	-0.203	-0.203	0.000	0.000	0.000	0.000
208	B	223	GLU	-1	-0.868	-0.913	17.453	-0.284	-0.284	0.000	0.000	0.000	0.000
209	B	224	ILE	0	-0.024	-0.006	20.446	0.037	0.037	0.000	0.000	0.000	0.000
210	B	225	TYR	0	-0.042	-0.032	18.393	-0.030	-0.030	0.000	0.000	0.000	0.000
211	B	226	SER	0	-0.011	0.003	24.124	0.024	0.024	0.000	0.000	0.000	0.000
212	B	227	PHE	0	0.082	0.018	24.848	-0.012	-0.012	0.000	0.000	0.000	0.000
213	B	228	SER	0	0.016	-0.001	25.539	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	229	GLU	-1	-0.883	-0.935	24.179	-0.107	-0.107	0.000	0.000	0.000	0.000
215	B	230	SER	0	0.021	-0.012	21.474	-0.023	-0.023	0.000	0.000	0.000	0.000
216	B	231	LEU	0	-0.039	-0.014	21.431	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	232	ARG	1	0.820	0.905	23.551	0.097	0.097	0.000	0.000	0.000	0.000
218	B	233	LYS	1	0.904	0.945	19.921	0.143	0.143	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.008	-0.003	14.991	0.036	0.036	0.000	0.000	0.000	0.000
220	B	235	CYS	0	-0.032	-0.010	15.024	-0.032	-0.032	0.000	0.000	0.000	0.000
221	B	236	VAL	0	0.084	0.047	15.355	-0.034	-0.034	0.000	0.000	0.000	0.000
222	B	237	PHE	0	0.022	0.024	11.297	0.037	0.037	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.828	0.907	10.446	0.209	0.209	0.000	0.000	0.000	0.000
224	B	239	LYS	1	0.913	0.964	10.249	0.195	0.195	0.000	0.000	0.000	0.000
225	B	240	ILE	0	-0.012	-0.009	6.685	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.930	-0.942	6.319	-1.049	-1.049	0.000	0.000	0.000	0.000
227	B	242	ARG	1	0.916	0.955	4.386	0.822	0.953	-0.001	-0.010	-0.120	0.000
228	B	243	HIS	0	0.010	0.006	4.717	0.978	1.085	-0.001	-0.004	-0.102	0.000
229	B	244	SER	0	-0.038	-0.025	6.743	-0.130	-0.130	0.000	0.000	0.000	0.000
230	B	245	ILE	0	-0.015	-0.001	7.111	-0.186	-0.186	0.000	0.000	0.000	0.000
231	B	246	HIS	0	0.019	0.016	10.685	0.145	0.145	0.000	0.000	0.000	0.000
232	B	247	TRP	0	-0.046	-0.022	13.584	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	248	PRO	0	-0.007	-0.008	15.480	0.085	0.085	0.000	0.000	0.000	0.000
234	B	249	CYS	0	-0.072	-0.013	18.465	0.058	0.058	0.000	0.000	0.000	0.000
235	B	250	ARG	1	0.963	0.972	20.993	0.498	0.498	0.000	0.000	0.000	0.000
236	B	251	LEU	0	0.029	0.034	25.628	0.009	0.009	0.000	0.000	0.000	0.000
237	B	252	THR	0	-0.011	-0.016	28.001	0.004	0.004	0.000	0.000	0.000	0.000
238	B	253	ILE	0	0.047	0.027	31.375	0.003	0.003	0.000	0.000	0.000	0.000
239	B	254	GLY	0	0.031	0.021	34.845	0.009	0.009	0.000	0.000	0.000	0.000
240	B	255	SER	0	0.000	-0.023	35.408	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	256	ASN	0	-0.018	-0.012	35.865	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	257	LEU	0	0.025	0.036	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	258	SER	0	-0.022	-0.019	28.934	-0.017	-0.017	0.000	0.000	0.000	0.000
244	B	259	ILE	0	0.093	0.047	26.113	0.002	0.002	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.833	0.933	20.491	0.537	0.537	0.000	0.000	0.000	0.000
246	B	261	ILE	0	0.047	0.023	21.921	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	262	ALA	0	-0.042	-0.035	16.490	-0.041	-0.041	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.021	-0.001	18.337	0.027	0.027	0.000	0.000	0.000	0.000
249	B	264	TYR	0	0.051	0.015	12.193	-0.151	-0.151	0.000	0.000	0.000	0.000
250	B	265	LYS	1	0.938	0.965	15.326	0.821	0.821	0.000	0.000	0.000	0.000
251	B	266	SER	0	-0.004	0.006	15.646	-0.049	-0.049	0.000	0.000	0.000	0.000
252	B	267	ILE	0	0.014	0.011	17.638	0.010	0.010	0.000	0.000	0.000	0.000
253	B	268	LEU	0	0.020	-0.009	15.539	0.001	0.001	0.000	0.000	0.000	0.000
254	B	269	GLN	0	-0.052	-0.016	17.991	0.018	0.018	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.792	-0.873	14.756	-0.444	-0.444	0.000	0.000	0.000	0.000
256	B	271	ARG	1	0.901	0.935	17.274	0.322	0.322	0.000	0.000	0.000	0.000
257	B	272	VAL	0	0.041	0.011	17.361	-0.014	-0.014	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.877	0.935	12.554	0.347	0.347	0.000	0.000	0.000	0.000
259	B	274	LYS	1	0.939	0.989	16.972	-0.317	-0.317	0.000	0.000	0.000	0.000
260	B	275	THR	0	-0.019	-0.005	19.187	-0.021	-0.021	0.000	0.000	0.000	0.000
261	B	276	TRP	0	0.033	0.010	22.560	0.031	0.031	0.000	0.000	0.000	0.000
262	B	277	THR	0	-0.038	-0.022	24.422	-0.013	-0.013	0.000	0.000	0.000	0.000
263	B	278	VAL	0	-0.012	-0.010	26.881	0.006	0.006	0.000	0.000	0.000	0.000
264	B	279	VAL	0	-0.006	0.004	29.208	0.004	0.004	0.000	0.000	0.000	0.000
265	B	280	ASP	-1	-0.788	-0.880	32.041	0.080	0.080	0.000	0.000	0.000	0.000
266	B	281	ALA	0	-0.037	-0.025	35.043	0.009	0.009	0.000	0.000	0.000	0.000
267	B	282	LYS	1	0.899	0.952	37.106	-0.072	-0.072	0.000	0.000	0.000	0.000
268	B	283	THR	0	0.020	0.013	35.050	0.010	0.010	0.000	0.000	0.000	0.000
269	B	284	LEU	0	-0.042	-0.026	31.540	0.016	0.016	0.000	0.000	0.000	0.000
270	B	285	LYS	1	0.930	0.974	29.176	-0.192	-0.192	0.000	0.000	0.000	0.000
271	B	286	LYS	1	0.965	0.966	25.175	-0.116	-0.116	0.000	0.000	0.000	0.000
272	B	287	GLU	-1	-0.933	-0.980	28.256	0.152	0.152	0.000	0.000	0.000	0.000
273	B	288	ASP	-1	-0.871	-0.929	31.752	0.106	0.106	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.056	-0.018	32.974	-0.011	-0.011	0.000	0.000	0.000	0.000
275	B	290	GLN	0	0.000	-0.013	33.478	-0.004	-0.004	0.000	0.000	0.000	0.000
276	B	291	LYS	1	0.878	0.936	31.560	-0.009	-0.009	0.000	0.000	0.000	0.000
277	B	292	GLU	-1	-0.882	-0.937	36.181	0.019	0.019	0.000	0.000	0.000	0.000
278	B	293	THR	0	-0.097	-0.038	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	294	VAL	0	0.030	0.022	39.661	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	295	TYR	0	-0.057	-0.037	38.829	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	296	CYS	0	0.036	0.021	45.152	0.002	0.002	0.000	0.000	0.000	0.000
282	B	297	LEU	0	-0.045	-0.023	48.582	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	298	ASN	0	-0.054	-0.031	48.957	0.001	0.001	0.000	0.000	0.000	0.000
284	B	299	ASP	-1	-0.991	-0.963	50.636	-0.028	-0.028	0.000	0.000	0.000	0.000
285	B	300	ASP	-1	-0.886	-0.966	54.205	-0.017	-0.017	0.000	0.000	0.000	0.000
286	B	301	ASP	-1	-0.978	-0.977	56.393	-0.015	-0.015	0.000	0.000	0.000	0.000
287	B	302	GLU	-1	-0.926	-0.975	50.508	-0.012	-0.012	0.000	0.000	0.000	0.000
288	B	303	THR	0	-0.080	-0.033	53.259	0.003	0.003	0.000	0.000	0.000	0.000
289	B	304	GLU	-1	-0.937	-0.980	47.444	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	305	VAL	0	-0.005	-0.004	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	306	LEU	0	0.061	0.032	46.115	0.001	0.001	0.000	0.000	0.000	0.000
292	B	307	LYS	1	0.954	0.951	36.692	0.020	0.020	0.000	0.000	0.000	0.000
293	B	308	GLU	-1	-1.030	-1.017	43.247	-0.016	-0.016	0.000	0.000	0.000	0.000
294	B	309	ASP	-1	-0.877	-0.926	45.302	-0.023	-0.023	0.000	0.000	0.000	0.000
295	B	310	ILE	0	-0.064	-0.009	42.683	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	311	ILE	0	-0.019	-0.009	43.259	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	312	GLN	0	-0.064	-0.038	37.637	0.001	0.001	0.000	0.000	0.000	0.000
298	B	313	GLY	0	0.017	-0.004	41.987	0.001	0.001	0.000	0.000	0.000	0.000
299	B	314	PHE	0	-0.050	-0.005	38.268	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	315	ARG	1	0.971	0.990	43.776	0.066	0.066	0.000	0.000	0.000	0.000
301	B	316	TYR	0	0.004	0.015	45.393	-0.006	-0.006	0.000	0.000	0.000	0.000
302	B	317	GLY	0	0.001	-0.004	47.940	0.003	0.003	0.000	0.000	0.000	0.000
303	B	318	SER	0	-0.021	-0.027	49.881	0.000	0.000	0.000	0.000	0.000	0.000
304	B	319	ASP	-1	-0.921	-0.936	51.007	-0.060	-0.060	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.035	-0.029	47.861	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	321	VAL	0	-0.001	-0.018	46.710	0.002	0.002	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.015	0.012	45.767	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	323	PHE	0	-0.007	-0.002	41.111	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	324	SER	0	0.030	-0.007	41.233	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	325	LYS	1	0.974	0.966	33.320	0.088	0.088	0.000	0.000	0.000	0.000
311	B	326	VAL	0	0.000	0.008	36.852	-0.008	-0.008	0.000	0.000	0.000	0.000
312	B	327	ASP	-1	-0.819	-0.897	38.642	-0.085	-0.085	0.000	0.000	0.000	0.000
313	B	328	GLU	-1	-0.916	-0.973	36.532	-0.124	-0.124	0.000	0.000	0.000	0.000
314	B	329	GLU	-1	-0.973	-0.987	32.935	-0.166	-0.166	0.000	0.000	0.000	0.000
315	B	330	GLN	0	-0.074	-0.060	35.875	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	331	MET	0	-0.006	0.010	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
317	B	332	LYS	1	0.934	0.999	30.632	0.177	0.177	0.000	0.000	0.000	0.000
318	B	333	TYR	0	0.018	0.006	32.595	-0.011	-0.011	0.000	0.000	0.000	0.000
319	B	334	LYS	1	0.886	0.939	32.980	0.151	0.151	0.000	0.000	0.000	0.000
320	B	335	SER	0	-0.024	-0.007	29.710	0.002	0.002	0.000	0.000	0.000	0.000
321	B	336	GLU	-1	-0.870	-0.937	31.099	-0.228	-0.228	0.000	0.000	0.000	0.000
322	B	337	GLY	0	-0.033	-0.019	27.174	-0.009	-0.009	0.000	0.000	0.000	0.000
323	B	338	LYS	1	0.835	0.920	18.193	0.658	0.658	0.000	0.000	0.000	0.000
324	B	339	CYS	0	0.000	0.001	24.971	0.025	0.025	0.000	0.000	0.000	0.000
325	B	340	PHE	0	0.003	-0.005	25.324	-0.024	-0.024	0.000	0.000	0.000	0.000
326	B	341	SER	0	-0.001	0.010	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	342	VAL	0	0.024	0.013	31.289	0.003	0.003	0.000	0.000	0.000	0.000
328	B	343	LEU	0	-0.070	-0.026	33.764	0.009	0.009	0.000	0.000	0.000	0.000
329	B	344	GLY	0	0.023	0.009	36.572	0.014	0.014	0.000	0.000	0.000	0.000
330	B	345	PHE	0	0.007	0.001	33.914	-0.015	-0.015	0.000	0.000	0.000	0.000
331	B	346	CYS	0	-0.039	-0.009	37.924	0.009	0.009	0.000	0.000	0.000	0.000
332	B	347	LYS	1	1.034	1.020	38.628	0.137	0.137	0.000	0.000	0.000	0.000
333	B	348	SER	0	0.025	0.017	36.216	0.001	0.001	0.000	0.000	0.000	0.000
334	B	349	SER	0	0.022	0.010	37.794	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	350	GLN	0	-0.063	-0.038	40.505	0.002	0.002	0.000	0.000	0.000	0.000
336	B	351	VAL	0	-0.001	0.004	34.365	0.000	0.000	0.000	0.000	0.000	0.000
337	B	352	GLN	0	0.025	0.010	36.666	0.000	0.000	0.000	0.000	0.000	0.000
338	B	353	ARG	1	1.063	1.014	29.228	0.232	0.232	0.000	0.000	0.000	0.000
339	B	354	ARG	1	0.874	0.952	33.680	0.138	0.138	0.000	0.000	0.000	0.000
340	B	355	PHE	0	-0.001	-0.007	35.869	0.008	0.008	0.000	0.000	0.000	0.000
341	B	356	PHE	0	-0.011	0.001	29.601	-0.008	-0.008	0.000	0.000	0.000	0.000
342	B	357	MET	0	0.028	0.029	30.767	0.014	0.014	0.000	0.000	0.000	0.000
343	B	358	GLY	0	-0.032	-0.012	27.087	-0.024	-0.024	0.000	0.000	0.000	0.000
344	B	359	ASN	0	-0.052	-0.039	23.828	0.025	0.025	0.000	0.000	0.000	0.000
345	B	360	GLN	0	-0.009	-0.015	20.663	-0.061	-0.061	0.000	0.000	0.000	0.000
346	B	361	VAL	0	0.022	0.033	21.181	0.033	0.033	0.000	0.000	0.000	0.000
347	B	362	LEU	0	-0.065	-0.031	19.466	-0.069	-0.069	0.000	0.000	0.000	0.000
348	B	363	LYS	1	0.943	0.986	18.713	0.629	0.629	0.000	0.000	0.000	0.000
349	B	364	VAL	0	-0.006	-0.011	19.456	-0.076	-0.076	0.000	0.000	0.000	0.000
350	B	365	PHE	0	0.056	0.027	17.303	0.024	0.024	0.000	0.000	0.000	0.000
351	B	366	ALA	0	0.085	0.064	20.737	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	367	ALA	0	-0.074	-0.049	19.039	-0.063	-0.063	0.000	0.000	0.000	0.000
353	B	368	ARG	1	0.955	0.959	11.753	1.301	1.301	0.000	0.000	0.000	0.000
354	B	369	ASP	-1	-0.888	-0.943	16.399	-0.802	-0.802	0.000	0.000	0.000	0.000
355	B	370	ASP	-1	-0.866	-0.910	19.283	-0.401	-0.401	0.000	0.000	0.000	0.000
356	B	371	GLU	-1	-0.852	-0.932	22.483	-0.328	-0.328	0.000	0.000	0.000	0.000
357	B	372	ALA	0	0.037	0.020	25.057	0.016	0.016	0.000	0.000	0.000	0.000
358	B	373	ALA	0	-0.053	-0.039	23.968	0.013	0.013	0.000	0.000	0.000	0.000
359	B	374	ALA	0	-0.017	-0.030	23.332	0.004	0.004	0.000	0.000	0.000	0.000
360	B	375	VAL	0	0.056	0.038	25.089	0.011	0.011	0.000	0.000	0.000	0.000
361	B	376	ALA	0	-0.004	0.001	28.706	0.018	0.018	0.000	0.000	0.000	0.000
362	B	377	LEU	0	-0.040	-0.042	24.144	0.011	0.011	0.000	0.000	0.000	0.000
363	B	378	SER	0	-0.023	-0.006	27.650	0.019	0.019	0.000	0.000	0.000	0.000
364	B	379	SER	0	-0.004	-0.009	28.860	0.023	0.023	0.000	0.000	0.000	0.000
365	B	380	LEU	0	-0.042	-0.024	30.328	0.013	0.013	0.000	0.000	0.000	0.000
366	B	381	ILE	0	-0.024	-0.011	25.979	0.010	0.010	0.000	0.000	0.000	0.000
367	B	382	HIS	1	0.918	0.929	30.109	0.288	0.288	0.000	0.000	0.000	0.000
368	B	383	ALA	0	0.025	0.053	33.226	0.013	0.013	0.000	0.000	0.000	0.000
369	B	384	LEU	0	-0.060	-0.045	31.781	0.009	0.009	0.000	0.000	0.000	0.000
370	B	385	ASP	-1	-0.937	-0.973	32.953	-0.231	-0.231	0.000	0.000	0.000	0.000
371	B	386	ASP	-1	-0.889	-0.939	34.979	-0.196	-0.196	0.000	0.000	0.000	0.000
372	B	387	LEU	0	-0.102	-0.047	37.935	0.014	0.014	0.000	0.000	0.000	0.000
373	B	388	ASP	-1	-0.896	-0.932	37.710	-0.179	-0.179	0.000	0.000	0.000	0.000
374	B	389	MET	0	-0.130	-0.073	37.210	0.008	0.008	0.000	0.000	0.000	0.000
375	B	390	VAL	0	-0.023	-0.020	33.496	-0.016	-0.016	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.005	0.007	31.868	0.013	0.013	0.000	0.000	0.000	0.000
377	B	392	ILE	0	0.006	0.005	33.006	-0.010	-0.010	0.000	0.000	0.000	0.000
378	B	393	VAL	0	0.000	-0.022	29.130	0.003	0.003	0.000	0.000	0.000	0.000
379	B	394	ARG	1	0.973	0.987	30.516	0.266	0.266	0.000	0.000	0.000	0.000
380	B	395	TYR	0	-0.021	-0.025	21.117	-0.023	-0.023	0.000	0.000	0.000	0.000
381	B	396	ALA	0	0.059	0.026	26.230	0.020	0.020	0.000	0.000	0.000	0.000
382	B	397	TYR	0	-0.044	-0.010	15.925	-0.020	-0.020	0.000	0.000	0.000	0.000
383	B	398	ASP	-1	-0.800	-0.922	21.132	-0.461	-0.461	0.000	0.000	0.000	0.000
384	B	399	LYS	1	1.037	0.992	23.195	0.278	0.278	0.000	0.000	0.000	0.000
385	B	400	ARG	1	0.889	0.963	20.995	0.353	0.353	0.000	0.000	0.000	0.000
386	B	401	ALA	0	-0.082	-0.040	23.901	0.020	0.020	0.000	0.000	0.000	0.000
387	B	402	ASN	0	0.032	0.025	25.932	0.014	0.014	0.000	0.000	0.000	0.000
388	B	403	PRO	0	-0.035	-0.020	28.228	-0.022	-0.022	0.000	0.000	0.000	0.000
389	B	404	GLN	0	0.034	0.007	25.835	0.003	0.003	0.000	0.000	0.000	0.000
390	B	405	VAL	0	0.056	0.042	30.528	-0.008	-0.008	0.000	0.000	0.000	0.000
391	B	406	GLY	0	0.010	-0.013	30.338	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	407	VAL	0	-0.015	0.008	30.261	0.010	0.010	0.000	0.000	0.000	0.000
393	B	408	ALA	0	-0.001	-0.011	28.481	-0.027	-0.027	0.000	0.000	0.000	0.000
394	B	409	PHE	0	-0.009	-0.012	27.942	0.016	0.016	0.000	0.000	0.000	0.000
395	B	410	PRO	0	0.047	0.032	28.225	-0.034	-0.034	0.000	0.000	0.000	0.000
396	B	411	HIS	0	-0.016	-0.014	23.275	0.026	0.026	0.000	0.000	0.000	0.000
397	B	412	ILE	0	0.057	0.023	25.962	-0.034	-0.034	0.000	0.000	0.000	0.000
398	B	413	LYS	1	0.891	0.954	23.751	0.348	0.348	0.000	0.000	0.000	0.000
399	B	414	HIS	0	0.086	0.040	24.403	0.002	0.002	0.000	0.000	0.000	0.000
400	B	415	ASN	0	0.020	0.008	20.867	0.001	0.001	0.000	0.000	0.000	0.000
401	B	416	TYR	0	-0.021	-0.010	19.306	-0.042	-0.042	0.000	0.000	0.000	0.000
402	B	417	GLU	-1	-0.777	-0.867	22.544	-0.320	-0.320	0.000	0.000	0.000	0.000
403	B	418	CYS	0	-0.113	-0.061	21.282	-0.034	-0.034	0.000	0.000	0.000	0.000
404	B	419	LEU	0	0.027	0.038	24.067	0.036	0.036	0.000	0.000	0.000	0.000
405	B	420	VAL	0	-0.011	-0.012	23.870	-0.055	-0.055	0.000	0.000	0.000	0.000
406	B	421	TYR	0	-0.011	-0.015	24.174	0.028	0.028	0.000	0.000	0.000	0.000
407	B	422	VAL	0	-0.020	-0.019	24.874	-0.027	-0.027	0.000	0.000	0.000	0.000
408	B	423	GLN	0	-0.008	0.006	27.393	0.020	0.020	0.000	0.000	0.000	0.000
409	B	424	LEU	0	-0.017	-0.012	29.411	0.009	0.009	0.000	0.000	0.000	0.000
410	B	425	PRO	0	-0.075	-0.043	33.198	-0.005	-0.005	0.000	0.000	0.000	0.000
411	B	426	PHE	0	0.035	0.012	33.134	-0.002	-0.002	0.000	0.000	0.000	0.000
412	B	427	MET	0	0.006	0.013	37.567	0.006	0.006	0.000	0.000	0.000	0.000
413	B	428	GLU	-1	-0.905	-0.973	39.487	-0.150	-0.150	0.000	0.000	0.000	0.000
414	B	429	ASP	-1	-0.857	-0.913	35.761	-0.184	-0.184	0.000	0.000	0.000	0.000
415	B	430	LEU	0	-0.108	-0.047	38.516	0.002	0.002	0.000	0.000	0.000	0.000
416	B	431	ARG	1	0.956	0.967	39.750	0.130	0.130	0.000	0.000	0.000	0.000
417	B	432	GLN	0	-0.015	-0.010	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	433	TYR	0	-0.013	0.008	43.890	0.004	0.004	0.000	0.000	0.000	0.000
419	B	434	MET	0	0.051	0.021	48.042	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	435	PHE	0	-0.016	-0.010	45.848	0.003	0.003	0.000	0.000	0.000	0.000
421	B	436	SER	0	-0.017	-0.014	51.013	0.000	0.000	0.000	0.000	0.000	0.000
422	B	437	SER	0	0.015	0.001	52.695	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	438	LEU	0	0.033	0.014	49.794	0.003	0.003	0.000	0.000	0.000	0.000
424	B	439	LYS	1	1.010	1.011	53.373	0.082	0.082	0.000	0.000	0.000	0.000
425	B	440	ASN	0	-0.031	-0.015	54.869	0.004	0.004	0.000	0.000	0.000	0.000
426	B	441	SER	0	0.041	0.032	56.470	0.002	0.002	0.000	0.000	0.000	0.000
427	B	442	LYS	1	0.948	0.967	58.497	0.057	0.057	0.000	0.000	0.000	0.000
428	B	443	LYS	1	0.913	0.942	58.928	0.058	0.058	0.000	0.000	0.000	0.000
429	B	444	TYR	0	-0.008	-0.032	55.585	0.001	0.001	0.000	0.000	0.000	0.000
430	B	445	ALA	0	0.015	0.048	56.226	-0.002	-0.002	0.000	0.000	0.000	0.000
431	B	446	PRO	0	0.016	0.020	54.429	0.002	0.002	0.000	0.000	0.000	0.000
432	B	447	THR	0	0.009	-0.002	57.376	0.000	0.000	0.000	0.000	0.000	0.000
433	B	448	GLU	-1	-0.794	-0.902	58.207	-0.058	-0.058	0.000	0.000	0.000	0.000
434	B	449	ALA	0	0.012	0.004	58.179	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	450	GLN	0	-0.042	-0.037	55.803	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	451	LEU	0	0.029	0.007	53.263	-0.002	-0.002	0.000	0.000	0.000	0.000
437	B	452	ASN	0	0.015	0.003	53.159	-0.004	-0.004	0.000	0.000	0.000	0.000
438	B	453	ALA	0	-0.037	-0.008	53.514	0.000	0.000	0.000	0.000	0.000	0.000
439	B	454	VAL	0	-0.042	-0.029	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	455	ASP	-1	-0.934	-0.958	48.793	-0.075	-0.075	0.000	0.000	0.000	0.000
441	B	456	ALA	0	0.068	0.028	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	457	LEU	0	-0.079	-0.046	46.004	0.000	0.000	0.000	0.000	0.000	0.000
443	B	458	ILE	0	-0.019	-0.021	43.564	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	459	ASP	-1	-0.862	-0.908	43.971	-0.081	-0.081	0.000	0.000	0.000	0.000
445	B	460	SER	0	-0.165	-0.086	44.718	0.001	0.001	0.000	0.000	0.000	0.000
446	B	461	MET	0	-0.075	-0.054	41.563	0.000	0.000	0.000	0.000	0.000	0.000
447	B	462	SER	0	0.028	0.033	40.495	-0.008	-0.008	0.000	0.000	0.000	0.000
448	B	463	LEU	0	-0.016	-0.017	34.695	0.004	0.004	0.000	0.000	0.000	0.000
449	B	464	ALA	0	0.013	0.016	35.203	-0.009	-0.009	0.000	0.000	0.000	0.000
450	B	465	LYS	1	0.903	0.941	36.773	0.093	0.093	0.000	0.000	0.000	0.000
451	B	466	LYS	1	0.952	0.995	37.311	0.102	0.102	0.000	0.000	0.000	0.000
452	B	467	ASP	-1	-0.880	-0.968	36.738	-0.082	-0.082	0.000	0.000	0.000	0.000
453	B	468	GLU	-1	-0.895	-0.936	33.827	-0.120	-0.120	0.000	0.000	0.000	0.000
454	B	469	LYS	1	0.811	0.909	38.237	0.085	0.085	0.000	0.000	0.000	0.000
455	B	470	THR	0	0.106	0.065	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	471	ASP	-1	-1.002	-0.990	38.455	-0.115	-0.115	0.000	0.000	0.000	0.000
457	B	472	THR	0	0.022	0.009	33.311	-0.009	-0.009	0.000	0.000	0.000	0.000
458	B	473	LEU	0	-0.114	-0.059	35.256	0.011	0.011	0.000	0.000	0.000	0.000
459	B	474	GLU	-1	-0.842	-0.920	32.950	-0.152	-0.152	0.000	0.000	0.000	0.000
460	B	475	ASP	-1	-0.929	-0.976	30.285	-0.156	-0.156	0.000	0.000	0.000	0.000
461	B	476	LEU	0	-0.021	-0.027	31.439	0.002	0.002	0.000	0.000	0.000	0.000
462	B	477	PHE	0	-0.086	-0.048	30.860	0.008	0.008	0.000	0.000	0.000	0.000
463	B	478	PRO	0	0.053	0.031	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
464	B	479	THR	0	0.025	-0.008	26.354	-0.016	-0.016	0.000	0.000	0.000	0.000
465	B	480	THR	0	-0.058	-0.024	22.904	0.000	0.000	0.000	0.000	0.000	0.000
466	B	481	LYS	1	0.954	0.980	21.400	0.196	0.196	0.000	0.000	0.000	0.000
467	B	482	ILE	0	-0.022	0.002	21.431	0.003	0.003	0.000	0.000	0.000	0.000
468	B	483	PRO	0	-0.004	0.020	19.389	-0.019	-0.019	0.000	0.000	0.000	0.000
469	B	484	ASN	0	-0.003	-0.016	20.835	0.048	0.048	0.000	0.000	0.000	0.000
470	B	485	PRO	0	0.088	0.037	22.329	0.012	0.012	0.000	0.000	0.000	0.000
471	B	486	ARG	1	0.929	0.963	22.879	0.121	0.121	0.000	0.000	0.000	0.000
472	B	487	PHE	0	-0.034	-0.021	19.402	0.014	0.014	0.000	0.000	0.000	0.000
473	B	488	GLN	0	0.104	0.047	18.675	0.045	0.045	0.000	0.000	0.000	0.000
474	B	489	ARG	1	0.838	0.939	22.407	-0.005	-0.005	0.000	0.000	0.000	0.000
475	B	490	LEU	0	-0.013	-0.018	21.244	0.013	0.013	0.000	0.000	0.000	0.000
476	B	491	PHE	0	0.008	-0.010	17.297	0.016	0.016	0.000	0.000	0.000	0.000
477	B	492	GLN	0	0.095	0.072	22.649	0.012	0.012	0.000	0.000	0.000	0.000
478	B	493	CYS	0	-0.097	-0.046	25.879	0.007	0.007	0.000	0.000	0.000	0.000
479	B	494	LEU	0	-0.040	-0.021	21.569	0.007	0.007	0.000	0.000	0.000	0.000
480	B	495	LEU	0	0.067	0.044	23.743	0.020	0.020	0.000	0.000	0.000	0.000
481	B	496	HIS	0	0.029	0.011	25.514	0.009	0.009	0.000	0.000	0.000	0.000
482	B	497	ARG	1	0.806	0.879	28.459	-0.111	-0.111	0.000	0.000	0.000	0.000
483	B	498	ALA	0	-0.027	-0.009	25.871	0.001	0.001	0.000	0.000	0.000	0.000
484	B	499	LEU	0	0.073	0.037	26.448	0.002	0.002	0.000	0.000	0.000	0.000
485	B	500	HIS	1	0.856	0.943	29.814	-0.164	-0.164	0.000	0.000	0.000	0.000
486	B	501	PRO	0	0.033	0.017	32.131	-0.014	-0.014	0.000	0.000	0.000	0.000
487	B	502	ARG	1	0.924	0.949	33.706	-0.126	-0.126	0.000	0.000	0.000	0.000
488	B	503	GLU	-1	-0.897	-0.924	35.367	0.081	0.081	0.000	0.000	0.000	0.000
489	B	504	PRO	0	0.002	0.019	35.387	0.004	0.004	0.000	0.000	0.000	0.000
490	B	505	LEU	0	-0.010	-0.018	30.960	0.005	0.005	0.000	0.000	0.000	0.000
491	B	506	PRO	0	0.025	0.040	30.961	-0.008	-0.008	0.000	0.000	0.000	0.000
492	B	507	PRO	0	0.059	0.028	33.102	-0.007	-0.007	0.000	0.000	0.000	0.000
493	B	508	ILE	0	-0.021	-0.024	30.345	0.006	0.006	0.000	0.000	0.000	0.000
494	B	509	GLN	0	0.029	0.018	27.048	-0.007	-0.007	0.000	0.000	0.000	0.000
495	B	510	GLN	0	0.070	0.009	31.212	-0.016	-0.016	0.000	0.000	0.000	0.000
496	B	511	HIS	0	0.067	0.050	25.404	-0.006	-0.006	0.000	0.000	0.000	0.000
497	B	512	ILE	0	0.006	0.009	25.401	-0.014	-0.014	0.000	0.000	0.000	0.000
498	B	513	TRP	0	0.034	-0.007	28.858	-0.016	-0.016	0.000	0.000	0.000	0.000
499	B	514	ASN	0	-0.078	-0.049	31.558	-0.009	-0.009	0.000	0.000	0.000	0.000
500	B	515	MET	0	-0.026	0.012	24.173	-0.006	-0.006	0.000	0.000	0.000	0.000
501	B	516	LEU	0	-0.059	-0.035	27.638	-0.016	-0.016	0.000	0.000	0.000	0.000
502	B	517	ASN	0	-0.053	-0.017	30.769	-0.004	-0.004	0.000	0.000	0.000	0.000
503	B	518	PRO	0	0.010	0.013	33.190	-0.004	-0.004	0.000	0.000	0.000	0.000
504	B	519	PRO	0	0.053	0.019	34.207	0.009	0.009	0.000	0.000	0.000	0.000
505	B	520	ALA	0	-0.009	-0.011	36.196	0.002	0.002	0.000	0.000	0.000	0.000
506	B	521	GLU	-1	-0.909	-0.951	38.903	-0.049	-0.049	0.000	0.000	0.000	0.000
507	B	522	VAL	0	0.004	0.007	37.833	0.002	0.002	0.000	0.000	0.000	0.000
508	B	523	THR	0	0.018	0.003	39.601	0.000	0.000	0.000	0.000	0.000	0.000
509	B	524	THR	0	-0.025	-0.004	42.092	0.004	0.004	0.000	0.000	0.000	0.000
510	B	525	LYS	1	0.955	0.979	43.119	0.069	0.069	0.000	0.000	0.000	0.000
511	B	526	SER	0	0.024	0.022	44.317	0.002	0.002	0.000	0.000	0.000	0.000
512	B	527	GLN	0	-0.028	-0.014	45.610	0.004	0.004	0.000	0.000	0.000	0.000
513	B	528	ILE	0	0.047	0.018	48.833	0.001	0.001	0.000	0.000	0.000	0.000
514	B	529	PRO	0	0.030	0.013	49.047	0.002	0.002	0.000	0.000	0.000	0.000
515	B	530	LEU	0	0.044	0.017	45.558	0.000	0.000	0.000	0.000	0.000	0.000
516	B	531	SER	0	-0.109	-0.050	50.055	0.002	0.002	0.000	0.000	0.000	0.000
517	B	532	LYS	1	0.973	0.969	53.420	0.042	0.042	0.000	0.000	0.000	0.000
518	B	533	ILE	0	0.046	0.028	49.715	0.001	0.001	0.000	0.000	0.000	0.000
519	B	534	LYS	1	0.942	0.972	53.067	0.033	0.033	0.000	0.000	0.000	0.000
520	B	535	THR	0	-0.083	-0.030	54.377	0.002	0.002	0.000	0.000	0.000	0.000
521	B	536	LEU	0	0.009	0.006	56.381	0.001	0.001	0.000	0.000	0.000	0.000
522	B	537	PHE	0	-0.045	-0.004	53.622	-0.001	-0.001	0.000	0.000	0.000	0.000
523	B	538	PRO	0	-0.005	0.019	55.554	0.001	0.001	0.000	0.000	0.000	0.000
524	B	539	LEU	0	0.006	-0.012	51.418	-0.002	-0.002	0.000	0.000	0.000	0.000
525	B	540	ILE	0	-0.026	-0.018	55.537	0.002	0.002	0.000	0.000	0.000	0.000
526	B	541	GLU	-1	-0.926	-0.953	52.789	-0.038	-0.038	0.000	0.000	0.000	0.000
527	B	542	ALA	0	-0.022	-0.017	55.768	0.002	0.002	0.000	0.000	0.000	0.000
528	B	543	LYS	1	0.970	0.984	57.608	0.031	0.031	0.000	0.000	0.000	0.000
529	B	544	LYS	1	0.959	0.982	60.287	0.031	0.031	0.000	0.000	0.000	0.000
530	B	545	LYS	1	1.023	1.021	56.764	0.047	0.047	0.000	0.000	0.000	0.000

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