FMO DATABASE

FMODB ID: 4LN6N

Calculation Name: 1JEY-A-Xray372

Preferred Name: DNA-PK/Ku70/Ku85

Target Type: PROTEIN COMPLEX

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JEY

Chain ID: A

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8908630.886135
FMO2-HF: Nuclear repulsion	8710308.202218
FMO2-HF: Total energy	-198322.683917
FMO2-MP2: Total energy	-198900.414193

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)

Summations of interaction energy for fragment #1(A:34:GLY)

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.
-1.837	1.84	0.269	-1.668	-2.279	-0.006

Interaction energy analysis for fragmet #1(A:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	36	ASP	-1	-0.691	-0.784	3.692	-1.302	-0.003	0.000	-0.561	-0.738	-0.001
4	A	37	SER	0	-0.027	-0.025	5.763	0.557	0.557	0.000	0.000	0.000	0.000
5	A	38	LEU	0	-0.032	-0.014	8.951	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	39	ILE	0	0.017	0.022	12.616	0.026	0.026	0.000	0.000	0.000	0.000
7	A	40	PHE	0	0.013	-0.003	15.712	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.010	-0.005	18.865	0.024	0.024	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.007	-0.007	21.715	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	43	ASP	-1	-0.725	-0.798	25.272	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.030	0.010	28.505	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	45	SER	0	0.021	-0.035	31.476	0.006	0.006	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.831	0.890	34.159	0.023	0.023	0.000	0.000	0.000	0.000
14	A	47	ALA	0	0.026	0.015	35.938	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	48	MET	0	-0.007	0.040	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.068	-0.032	32.554	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	50	GLU	-1	-0.790	-0.895	36.202	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	51	SER	0	-0.002	0.003	37.710	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.033	-0.039	36.502	0.000	0.000	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.070	-0.026	41.192	0.002	0.002	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.801	-0.868	39.545	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.956	-0.975	41.520	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.868	-0.935	34.894	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.045	-0.037	32.084	0.004	0.004	0.000	0.000	0.000	0.000
25	A	58	THR	0	-0.012	-0.002	34.636	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	59	PRO	0	0.030	0.009	31.810	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.013	0.022	29.264	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.767	-0.872	29.234	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	62	MET	0	-0.030	0.005	29.203	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.025	-0.015	25.639	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	64	ILE	0	-0.027	-0.001	24.989	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.029	-0.029	25.344	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	66	CYS	0	-0.013	0.023	22.500	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	67	ILE	0	-0.017	-0.003	20.065	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	68	GLN	0	-0.043	-0.051	20.747	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.012	-0.010	22.072	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	70	VAL	0	-0.015	0.026	16.280	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.019	-0.043	17.544	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.022	0.013	18.198	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.007	-0.009	18.641	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.787	0.888	10.859	0.782	0.782	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.003	0.014	14.875	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	76	ILE	0	-0.042	-0.019	17.219	0.000	0.000	0.000	0.000	0.000	0.000
44	A	77	SER	0	-0.085	-0.065	14.954	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	78	SER	0	-0.091	-0.046	14.309	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.847	-0.901	10.157	-1.112	-1.112	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.849	0.897	3.551	1.862	2.216	0.015	-0.149	-0.220	0.000
48	A	81	ASP	-1	-0.830	-0.902	7.412	-1.709	-1.709	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.083	-0.022	8.250	0.223	0.223	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.008	-0.009	10.518	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.038	0.016	13.982	0.057	0.057	0.000	0.000	0.000	0.000
52	A	85	VAL	0	-0.026	-0.003	16.698	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	86	VAL	0	-0.003	-0.003	19.684	0.021	0.021	0.000	0.000	0.000	0.000
54	A	87	PHE	0	0.031	0.018	22.420	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	88	TYR	0	0.007	-0.029	25.635	0.009	0.009	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.059	0.036	28.260	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.068	-0.033	30.044	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.931	-0.952	32.516	0.008	0.008	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.870	0.950	32.237	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.821	-0.895	29.441	0.029	0.029	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.815	0.887	23.038	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.029	-0.033	24.036	0.006	0.006	0.000	0.000	0.000	0.000
63	A	96	SER	0	0.011	-0.001	21.479	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.009	0.002	24.162	0.004	0.004	0.000	0.000	0.000	0.000
65	A	98	ASN	0	-0.057	-0.023	26.692	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	99	PHE	0	0.010	0.011	25.652	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	100	LYS	1	0.838	0.908	29.372	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	101	ASN	0	-0.009	-0.009	30.602	0.000	0.000	0.000	0.000	0.000	0.000
69	A	102	ILE	0	0.026	0.011	25.019	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	103	TYR	0	0.010	0.005	26.626	0.012	0.012	0.000	0.000	0.000	0.000
71	A	104	VAL	0	0.019	0.004	20.496	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.023	0.005	23.249	0.008	0.008	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.035	-0.016	19.134	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	GLU	-1	-0.773	-0.879	17.190	0.076	0.076	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.038	-0.018	11.190	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.817	-0.891	12.915	0.184	0.184	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.038	-0.033	11.156	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.031	0.033	13.130	0.042	0.042	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.025	-0.009	16.095	0.001	0.001	0.000	0.000	0.000	0.000
80	A	113	ALA	0	0.038	0.017	19.169	0.004	0.004	0.000	0.000	0.000	0.000
81	A	114	LYS	1	1.006	0.997	22.923	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	115	ARG	1	0.831	0.927	17.402	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	116	ILE	0	0.028	0.023	20.406	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.046	0.014	23.514	0.002	0.002	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.863	-0.931	24.248	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.018	0.008	21.731	0.002	0.002	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.792	-0.879	26.339	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	121	GLN	0	-0.095	-0.046	29.326	0.006	0.006	0.000	0.000	0.000	0.000
89	A	122	PHE	0	-0.002	-0.018	27.121	0.005	0.005	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.861	0.951	28.809	0.074	0.074	0.000	0.000	0.000	0.000
91	A	124	GLY	0	0.037	0.013	31.720	0.005	0.005	0.000	0.000	0.000	0.000
92	A	125	GLN	0	-0.012	-0.008	35.146	0.002	0.002	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.019	-0.006	37.506	0.001	0.001	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.031	0.018	33.677	0.004	0.004	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.033	0.019	34.008	0.000	0.000	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.829	0.891	35.246	0.015	0.015	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.889	0.944	34.205	0.032	0.032	0.000	0.000	0.000	0.000
98	A	131	PHE	0	0.012	0.001	28.646	0.004	0.004	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.019	-0.012	33.340	0.005	0.005	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.811	-0.877	36.188	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.072	-0.015	31.166	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.072	-0.045	27.953	0.006	0.006	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.109	0.065	33.536	0.002	0.002	0.000	0.000	0.000	0.000
104	A	137	HIS	0	-0.054	-0.043	34.127	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.047	-0.021	35.226	0.002	0.002	0.000	0.000	0.000	0.000
106	A	139	SER	0	-0.033	0.000	34.917	0.002	0.002	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.813	-0.906	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	141	TYR	0	0.008	-0.002	30.263	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.032	-0.061	30.389	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	143	LEU	0	0.053	0.001	25.802	0.005	0.005	0.000	0.000	0.000	0.000
111	A	144	SER	0	-0.001	0.002	25.532	0.001	0.001	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.849	-0.884	25.220	0.033	0.033	0.000	0.000	0.000	0.000
113	A	146	VAL	0	0.018	0.016	23.308	0.009	0.009	0.000	0.000	0.000	0.000
114	A	147	LEU	0	0.022	0.009	20.664	0.004	0.004	0.000	0.000	0.000	0.000
115	A	148	TRP	0	0.010	-0.004	20.366	0.015	0.015	0.000	0.000	0.000	0.000
116	A	149	VAL	0	0.004	0.009	20.686	0.022	0.022	0.000	0.000	0.000	0.000
117	A	150	CYS	0	-0.050	-0.033	17.822	0.013	0.013	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.008	-0.004	16.294	0.016	0.016	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.058	-0.018	15.976	0.037	0.037	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.051	0.035	15.692	0.045	0.045	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.058	-0.041	10.814	0.041	0.041	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.061	-0.041	11.781	0.127	0.127	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.853	-0.921	14.336	0.281	0.281	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.069	-0.020	9.420	0.022	0.022	0.000	0.000	0.000	0.000
125	A	158	GLN	0	0.070	0.028	11.208	0.157	0.157	0.000	0.000	0.000	0.000
126	A	159	PHE	0	-0.032	-0.025	6.385	0.106	0.106	0.000	0.000	0.000	0.000
127	A	160	LYS	1	0.959	0.970	4.107	-2.133	-1.933	0.003	-0.051	-0.151	0.000
128	A	161	MET	0	0.031	0.032	3.806	1.902	2.233	0.035	-0.199	-0.168	0.001
129	A	162	SER	0	-0.079	-0.067	2.985	-3.705	-2.336	0.211	-0.677	-0.904	-0.006
130	A	163	HIS	0	-0.016	-0.006	3.835	0.796	0.920	0.005	-0.031	-0.098	0.000
131	A	164	LYS	1	0.898	0.945	6.527	-0.281	-0.281	0.000	0.000	0.000	0.000
132	A	165	ARG	1	0.806	0.901	9.990	0.386	0.386	0.000	0.000	0.000	0.000
133	A	166	ILE	0	0.028	0.023	12.872	0.012	0.012	0.000	0.000	0.000	0.000
134	A	167	MET	0	-0.025	-0.004	16.381	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.007	0.011	18.689	0.011	0.011	0.000	0.000	0.000	0.000
136	A	169	PHE	0	0.016	0.002	20.674	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	170	THR	0	0.008	-0.052	25.255	0.010	0.010	0.000	0.000	0.000	0.000
138	A	171	ASN	0	0.003	-0.009	28.750	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	172	GLU	-1	-0.807	-0.889	31.577	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.790	-0.901	31.347	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	174	ASN	0	0.019	-0.023	32.594	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	PRO	0	0.012	0.009	30.237	0.004	0.004	0.000	0.000	0.000	0.000
143	A	176	HIS	0	-0.010	-0.002	31.316	0.006	0.006	0.000	0.000	0.000	0.000
144	A	177	GLY	0	0.038	0.031	35.089	0.002	0.002	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.035	-0.013	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.824	-0.917	36.743	0.003	0.003	0.000	0.000	0.000	0.000
147	A	180	SER	0	0.065	0.025	36.307	0.000	0.000	0.000	0.000	0.000	0.000
148	A	181	ALA	0	-0.005	0.018	36.021	0.001	0.001	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.830	0.910	32.827	0.002	0.002	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.016	0.004	31.679	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	SER	0	-0.044	-0.035	31.448	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.917	0.962	29.967	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	186	ALA	0	0.026	0.016	27.385	0.003	0.003	0.000	0.000	0.000	0.000
154	A	187	ARG	1	0.827	0.903	26.371	0.027	0.027	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.040	-0.030	26.474	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.792	0.900	20.309	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.038	0.012	22.147	0.002	0.002	0.000	0.000	0.000	0.000
158	A	191	GLY	0	-0.030	-0.010	21.665	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.811	-0.894	20.960	0.056	0.056	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.023	-0.002	17.237	0.011	0.011	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.879	0.943	16.871	0.056	0.056	0.000	0.000	0.000	0.000
162	A	195	ASP	-1	-0.931	-0.957	17.339	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.091	-0.051	14.656	0.019	0.019	0.000	0.000	0.000	0.000
164	A	197	GLY	0	-0.051	-0.020	13.180	0.025	0.025	0.000	0.000	0.000	0.000
165	A	198	ILE	0	-0.101	-0.048	12.251	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	199	PHE	0	0.003	-0.013	11.598	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	200	LEU	0	0.015	0.007	15.143	0.009	0.009	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.791	-0.877	16.478	-0.262	-0.262	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.027	-0.013	19.355	0.014	0.014	0.000	0.000	0.000	0.000
170	A	203	MET	0	-0.059	-0.026	20.119	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	204	HIS	0	0.014	0.021	24.339	0.005	0.005	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.032	-0.022	27.422	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.869	0.913	30.619	0.061	0.061	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.838	0.918	34.367	0.044	0.044	0.000	0.000	0.000	0.000
175	A	208	PRO	0	-0.024	-0.008	36.683	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	209	GLY	0	-0.018	-0.012	40.546	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	GLY	0	-0.022	0.007	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.037	-0.012	29.387	0.002	0.002	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.793	-0.878	33.533	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	213	ILE	0	0.000	-0.021	27.775	0.003	0.003	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.144	-0.097	31.135	0.003	0.003	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.003	0.015	33.443	0.003	0.003	0.000	0.000	0.000	0.000
183	A	216	PHE	0	-0.042	-0.032	28.969	0.006	0.006	0.000	0.000	0.000	0.000
184	A	217	TYR	0	0.040	0.018	26.056	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.967	0.994	26.717	0.049	0.049	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.837	-0.887	27.468	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.051	-0.019	23.719	0.005	0.005	0.000	0.000	0.000	0.000
188	A	221	ILE	0	0.015	0.013	22.087	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	222	SER	0	-0.061	-0.027	17.728	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	231	VAL	0	0.015	0.006	27.405	0.004	0.004	0.000	0.000	0.000	0.000
191	A	232	HIS	0	-0.092	-0.052	24.348	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	233	PHE	0	0.008	-0.003	21.722	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	234	GLU	-1	-0.766	-0.861	27.155	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.814	-0.902	28.944	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	236	SER	0	-0.051	-0.041	27.385	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	237	SER	0	0.039	0.017	30.520	0.004	0.004	0.000	0.000	0.000	0.000
197	A	238	LYS	1	0.860	0.917	32.304	0.094	0.094	0.000	0.000	0.000	0.000
198	A	239	LEU	0	0.043	0.020	27.955	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.802	-0.882	28.502	-0.106	-0.106	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.787	-0.884	27.957	-0.121	-0.121	0.000	0.000	0.000	0.000
201	A	242	LEU	0	0.006	0.015	25.134	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	243	LEU	0	0.045	0.006	23.040	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.741	0.849	23.085	0.111	0.111	0.000	0.000	0.000	0.000
204	A	245	LYS	1	0.819	0.899	22.882	0.099	0.099	0.000	0.000	0.000	0.000
205	A	246	VAL	0	0.030	-0.003	19.097	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	247	ARG	1	0.898	0.931	18.513	0.156	0.156	0.000	0.000	0.000	0.000
207	A	248	ALA	0	-0.059	-0.015	18.084	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	249	LYS	1	0.829	0.903	15.703	0.207	0.207	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.877	-0.942	14.235	-0.391	-0.391	0.000	0.000	0.000	0.000
210	A	251	THR	0	0.010	0.005	11.092	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.823	0.903	8.824	0.852	0.852	0.000	0.000	0.000	0.000
212	A	253	LYS	1	0.929	0.970	11.535	0.323	0.323	0.000	0.000	0.000	0.000
213	A	254	ARG	1	0.986	0.988	8.295	0.883	0.883	0.000	0.000	0.000	0.000
214	A	255	ALA	0	-0.023	0.002	11.067	0.078	0.078	0.000	0.000	0.000	0.000
215	A	256	LEU	0	-0.033	-0.011	12.382	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	257	SER	0	-0.025	-0.024	14.950	0.039	0.039	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.863	0.929	12.805	0.349	0.349	0.000	0.000	0.000	0.000
218	A	259	LEU	0	-0.034	-0.016	16.654	0.027	0.027	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.984	0.995	20.352	0.087	0.087	0.000	0.000	0.000	0.000
220	A	261	LEU	0	0.019	0.012	23.639	0.004	0.004	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.836	0.917	26.347	0.091	0.091	0.000	0.000	0.000	0.000
222	A	263	LEU	0	0.038	0.009	29.585	0.001	0.001	0.000	0.000	0.000	0.000
223	A	264	ASN	0	0.005	-0.015	32.670	0.002	0.002	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.927	0.957	32.331	0.039	0.039	0.000	0.000	0.000	0.000
225	A	266	ASP	-1	-0.849	-0.900	32.067	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	267	ILE	0	0.002	0.004	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	268	VAL	0	-0.051	-0.035	26.235	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	269	ILE	0	0.038	0.028	25.790	0.001	0.001	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.045	-0.044	20.181	0.007	0.007	0.000	0.000	0.000	0.000
230	A	271	VAL	0	0.004	-0.002	20.777	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	272	GLY	0	-0.008	-0.002	17.124	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.031	-0.016	17.586	0.017	0.017	0.000	0.000	0.000	0.000
233	A	274	TYR	0	0.037	0.000	14.188	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	275	ASN	0	0.001	-0.018	16.260	0.009	0.009	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.018	0.011	18.602	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	277	VAL	0	0.021	0.029	20.316	0.008	0.008	0.000	0.000	0.000	0.000
237	A	278	GLN	0	0.022	0.006	17.678	0.000	0.000	0.000	0.000	0.000	0.000
238	A	279	LYS	1	0.923	0.966	20.818	0.131	0.131	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.075	0.044	20.405	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.054	-0.044	20.766	0.027	0.027	0.000	0.000	0.000	0.000
241	A	282	LYS	1	0.996	1.008	21.316	0.072	0.072	0.000	0.000	0.000	0.000
242	A	283	PRO	0	0.022	0.019	19.202	0.004	0.004	0.000	0.000	0.000	0.000
243	A	284	PRO	0	-0.036	-0.010	19.248	0.017	0.017	0.000	0.000	0.000	0.000
244	A	285	PRO	0	0.016	-0.006	21.526	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.004	0.005	18.084	0.000	0.000	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.884	0.935	22.153	0.008	0.008	0.000	0.000	0.000	0.000
247	A	288	LEU	0	0.029	0.019	21.999	0.005	0.005	0.000	0.000	0.000	0.000
248	A	289	TYR	0	-0.053	-0.050	25.077	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.973	0.971	27.425	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.892	-0.921	30.401	0.033	0.033	0.000	0.000	0.000	0.000
251	A	292	THR	0	-0.004	-0.028	26.031	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.052	-0.019	25.608	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	294	GLU	-1	-0.841	-0.882	21.946	0.076	0.076	0.000	0.000	0.000	0.000
254	A	295	PRO	0	-0.007	-0.019	18.277	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	296	VAL	0	0.022	0.028	20.905	0.014	0.014	0.000	0.000	0.000	0.000
256	A	297	LYS	1	0.913	0.961	17.621	-0.068	-0.068	0.000	0.000	0.000	0.000
257	A	298	THR	0	0.015	0.010	21.181	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.937	0.949	22.322	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	300	THR	0	0.036	0.018	24.827	0.001	0.001	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.943	0.974	26.852	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	302	THR	0	0.047	0.027	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.001	0.007	32.768	0.003	0.003	0.000	0.000	0.000	0.000
263	A	304	ASN	0	0.065	0.052	36.024	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	305	THR	0	0.021	-0.006	39.684	0.001	0.001	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.029	-0.018	41.723	0.000	0.000	0.000	0.000	0.000	0.000
266	A	307	THR	0	0.017	0.001	42.147	0.001	0.001	0.000	0.000	0.000	0.000
267	A	308	GLY	0	0.005	0.015	39.581	0.002	0.002	0.000	0.000	0.000	0.000
268	A	309	GLY	0	-0.003	0.005	37.834	0.002	0.002	0.000	0.000	0.000	0.000
269	A	310	LEU	0	-0.055	-0.043	30.381	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	311	LEU	0	-0.019	-0.001	34.088	0.000	0.000	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.006	0.000	31.232	0.001	0.001	0.000	0.000	0.000	0.000
272	A	313	PRO	0	-0.038	-0.039	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	314	SER	0	-0.013	-0.021	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	315	ASP	-1	-0.816	-0.883	34.563	0.015	0.015	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.040	-0.014	33.606	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	317	LYS	1	0.883	0.924	35.346	0.001	0.001	0.000	0.000	0.000	0.000
277	A	318	ARG	1	0.808	0.902	32.033	0.010	0.010	0.000	0.000	0.000	0.000
278	A	319	SER	0	0.012	-0.009	37.394	0.000	0.000	0.000	0.000	0.000	0.000
279	A	320	GLN	0	0.029	0.031	38.726	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	321	ILE	0	0.005	-0.004	41.909	0.002	0.002	0.000	0.000	0.000	0.000
281	A	322	TYR	0	-0.001	-0.011	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	323	GLY	0	0.011	0.002	47.863	0.001	0.001	0.000	0.000	0.000	0.000
283	A	324	SER	0	0.013	0.009	51.269	0.000	0.000	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.945	0.978	49.496	0.015	0.015	0.000	0.000	0.000	0.000
285	A	326	GLN	0	0.038	0.029	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	327	ILE	0	-0.030	-0.013	43.077	0.001	0.001	0.000	0.000	0.000	0.000
287	A	328	ILE	0	-0.020	-0.017	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	329	LEU	0	0.022	0.022	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.780	-0.875	35.939	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	331	LYS	1	0.876	0.926	27.272	0.009	0.009	0.000	0.000	0.000	0.000
291	A	332	GLU	-1	-0.838	-0.928	30.415	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	333	GLU	-1	-0.802	-0.890	32.491	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.032	-0.027	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	335	GLU	-1	-0.841	-0.908	27.938	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.806	-0.890	30.592	-0.037	-0.037	0.000	0.000	0.000	0.000
296	A	337	LEU	0	-0.032	-0.003	32.544	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.778	0.870	28.715	0.045	0.045	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.794	0.890	29.814	0.030	0.030	0.000	0.000	0.000	0.000
299	A	340	PHE	0	0.047	0.012	30.731	0.002	0.002	0.000	0.000	0.000	0.000
300	A	341	ASP	-1	-0.823	-0.855	29.798	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	342	ASP	-1	-0.813	-0.895	26.795	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	343	PRO	0	-0.029	-0.031	22.437	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	344	GLY	0	-0.032	-0.007	23.612	0.002	0.002	0.000	0.000	0.000	0.000
304	A	345	LEU	0	-0.002	0.004	24.589	0.001	0.001	0.000	0.000	0.000	0.000
305	A	346	MET	0	-0.029	-0.012	27.115	0.003	0.003	0.000	0.000	0.000	0.000
306	A	347	LEU	0	0.022	0.018	30.764	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	348	MET	0	-0.057	-0.020	33.293	0.005	0.005	0.000	0.000	0.000	0.000
308	A	349	GLY	0	0.014	0.007	36.098	0.005	0.005	0.000	0.000	0.000	0.000
309	A	350	PHE	0	0.008	0.003	34.823	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.929	0.968	38.083	0.072	0.072	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.068	0.042	38.798	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.062	0.013	35.539	0.001	0.001	0.000	0.000	0.000	0.000
313	A	354	VAL	0	0.032	0.020	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	355	LEU	0	-0.043	-0.018	41.824	0.002	0.002	0.000	0.000	0.000	0.000
315	A	356	LEU	0	-0.021	0.008	35.343	0.001	0.001	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.877	0.920	38.386	0.064	0.064	0.000	0.000	0.000	0.000
317	A	358	LYS	1	1.029	1.019	37.219	0.078	0.078	0.000	0.000	0.000	0.000
318	A	359	HIS	0	0.033	0.015	37.213	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	360	HIS	0	-0.026	-0.032	37.517	0.007	0.007	0.000	0.000	0.000	0.000
320	A	361	TYR	0	0.041	0.029	29.485	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.004	0.020	31.590	0.003	0.003	0.000	0.000	0.000	0.000
322	A	363	ARG	1	0.887	0.939	23.572	0.150	0.150	0.000	0.000	0.000	0.000
323	A	364	PRO	0	-0.016	0.004	24.882	0.001	0.001	0.000	0.000	0.000	0.000
324	A	365	SER	0	-0.005	-0.021	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	366	LEU	0	-0.047	-0.006	20.345	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	367	PHE	0	0.011	0.014	20.398	0.012	0.012	0.000	0.000	0.000	0.000
327	A	368	VAL	0	-0.010	-0.008	21.066	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	369	TYR	0	0.054	0.025	19.237	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	370	PRO	0	0.032	0.025	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	371	GLU	-1	-0.813	-0.881	15.093	-0.384	-0.384	0.000	0.000	0.000	0.000
331	A	372	GLU	-1	-0.702	-0.816	19.005	-0.131	-0.131	0.000	0.000	0.000	0.000
332	A	373	SER	0	-0.068	-0.048	15.601	0.010	0.010	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.053	-0.027	15.732	0.011	0.011	0.000	0.000	0.000	0.000
334	A	375	VAL	0	-0.017	-0.008	19.270	0.021	0.021	0.000	0.000	0.000	0.000
335	A	376	ILE	0	0.057	0.048	22.308	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.030	0.013	24.238	0.011	0.011	0.000	0.000	0.000	0.000
337	A	378	SER	0	-0.028	-0.036	23.484	0.006	0.006	0.000	0.000	0.000	0.000
338	A	379	SER	0	-0.011	-0.051	23.144	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	380	THR	0	-0.003	0.026	25.440	0.003	0.003	0.000	0.000	0.000	0.000
340	A	381	LEU	0	0.009	0.002	29.084	0.004	0.004	0.000	0.000	0.000	0.000
341	A	382	PHE	0	-0.007	-0.001	24.825	0.002	0.002	0.000	0.000	0.000	0.000
342	A	383	SER	0	0.032	0.000	27.917	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	384	ALA	0	-0.012	0.002	29.961	0.005	0.005	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.026	-0.020	30.111	0.005	0.005	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.022	0.016	28.412	0.004	0.004	0.000	0.000	0.000	0.000
346	A	387	ILE	0	0.042	0.020	31.881	0.004	0.004	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.767	0.858	34.856	0.073	0.073	0.000	0.000	0.000	0.000
348	A	389	CYS	0	-0.091	-0.041	34.022	0.004	0.004	0.000	0.000	0.000	0.000
349	A	390	LEU	0	0.002	0.004	32.861	0.003	0.003	0.000	0.000	0.000	0.000
350	A	391	GLU	-1	-0.794	-0.884	36.727	-0.065	-0.065	0.000	0.000	0.000	0.000
351	A	392	LYS	1	0.891	0.952	39.483	0.066	0.066	0.000	0.000	0.000	0.000
352	A	393	GLU	-1	-0.903	-0.933	39.079	-0.066	-0.066	0.000	0.000	0.000	0.000
353	A	394	VAL	0	-0.048	-0.022	37.069	0.002	0.002	0.000	0.000	0.000	0.000
354	A	395	ALA	0	0.022	0.009	33.965	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	396	ALA	0	0.040	0.016	31.900	0.006	0.006	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.048	-0.009	32.519	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	398	CYS	0	-0.018	-0.017	30.302	0.002	0.002	0.000	0.000	0.000	0.000
358	A	399	ARG	1	0.824	0.874	31.591	0.067	0.067	0.000	0.000	0.000	0.000
359	A	400	TYR	0	0.005	-0.008	21.541	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	401	THR	0	0.055	0.022	25.765	0.003	0.003	0.000	0.000	0.000	0.000
361	A	402	PRO	0	0.004	-0.001	21.560	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	403	ARG	1	0.895	0.951	20.242	0.077	0.077	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.891	0.914	21.870	0.062	0.062	0.000	0.000	0.000	0.000
364	A	405	ASN	0	-0.049	-0.032	24.171	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	406	ILE	0	-0.010	0.007	24.675	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	407	PRO	0	0.061	0.031	27.656	0.000	0.000	0.000	0.000	0.000	0.000
367	A	408	PRO	0	-0.029	0.014	29.367	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	409	TYR	0	-0.015	-0.040	29.201	0.002	0.002	0.000	0.000	0.000	0.000
369	A	410	PHE	0	-0.024	-0.009	30.937	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	411	VAL	0	-0.007	-0.016	27.974	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	412	ALA	0	-0.006	-0.005	31.289	0.006	0.006	0.000	0.000	0.000	0.000
372	A	413	LEU	0	-0.005	0.003	27.085	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	414	VAL	0	0.016	-0.002	30.211	0.008	0.008	0.000	0.000	0.000	0.000
374	A	415	PRO	0	-0.004	0.009	30.143	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	416	GLN	0	-0.066	-0.043	25.613	0.008	0.008	0.000	0.000	0.000	0.000
376	A	417	GLU	-1	-0.859	-0.940	29.187	-0.106	-0.106	0.000	0.000	0.000	0.000
377	A	418	GLU	-1	-0.907	-0.949	26.074	-0.170	-0.170	0.000	0.000	0.000	0.000
378	A	419	GLU	-1	-0.882	-0.919	28.833	-0.114	-0.114	0.000	0.000	0.000	0.000
379	A	420	LEU	0	-0.026	-0.015	27.310	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	421	ASP	-1	-0.735	-0.852	30.014	-0.121	-0.121	0.000	0.000	0.000	0.000
381	A	422	ASP	-1	-0.852	-0.927	32.025	-0.096	-0.096	0.000	0.000	0.000	0.000
382	A	423	GLN	0	-0.002	-0.006	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	424	LYS	1	0.789	0.867	28.784	0.090	0.090	0.000	0.000	0.000	0.000
384	A	425	ILE	0	-0.028	-0.010	24.486	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	426	GLN	0	-0.057	-0.059	22.310	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.041	-0.001	24.974	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.023	-0.027	26.822	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	429	PRO	0	-0.041	-0.009	22.624	0.005	0.005	0.000	0.000	0.000	0.000
389	A	430	PRO	0	0.045	0.035	24.487	0.006	0.006	0.000	0.000	0.000	0.000
390	A	431	GLY	0	-0.038	-0.052	24.813	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	432	PHE	0	-0.013	-0.003	25.416	0.015	0.015	0.000	0.000	0.000	0.000
392	A	433	GLN	0	0.046	0.029	25.463	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	434	LEU	0	-0.037	-0.015	24.026	0.012	0.012	0.000	0.000	0.000	0.000
394	A	435	VAL	0	0.014	0.009	27.009	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.025	-0.012	24.489	0.005	0.005	0.000	0.000	0.000	0.000
396	A	437	LEU	0	-0.050	-0.020	30.382	0.004	0.004	0.000	0.000	0.000	0.000
397	A	438	PRO	0	-0.037	-0.006	34.067	0.001	0.001	0.000	0.000	0.000	0.000
398	A	439	PHE	0	0.006	0.001	33.414	0.003	0.003	0.000	0.000	0.000	0.000
399	A	440	ALA	0	-0.021	-0.026	38.024	0.000	0.000	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.862	-0.935	38.649	-0.051	-0.051	0.000	0.000	0.000	0.000
401	A	442	ASP	-1	-0.815	-0.890	35.211	-0.075	-0.075	0.000	0.000	0.000	0.000
402	A	443	LYS	1	0.785	0.908	37.980	0.061	0.061	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.975	0.978	38.974	0.058	0.058	0.000	0.000	0.000	0.000
404	A	445	LYS	1	0.896	0.963	43.844	0.040	0.040	0.000	0.000	0.000	0.000
405	A	446	MET	0	0.038	0.020	45.031	0.000	0.000	0.000	0.000	0.000	0.000
406	A	447	PRO	0	0.018	0.004	49.488	0.000	0.000	0.000	0.000	0.000	0.000
407	A	448	PHE	0	-0.039	-0.025	52.397	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	449	THR	0	0.053	0.030	54.725	0.001	0.001	0.000	0.000	0.000	0.000
409	A	450	GLU	-1	-0.900	-0.952	57.849	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	451	LYS	1	0.872	0.930	55.309	0.037	0.037	0.000	0.000	0.000	0.000
411	A	452	ILE	0	0.055	0.028	58.546	0.000	0.000	0.000	0.000	0.000	0.000
412	A	453	MET	0	-0.039	-0.022	57.308	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	454	ALA	0	0.013	0.022	57.803	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	THR	0	0.030	-0.006	59.618	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	PRO	0	0.013	-0.019	60.633	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	GLU	-1	-0.883	-0.930	60.956	-0.029	-0.029	0.000	0.000	0.000	0.000
417	A	458	GLN	0	0.055	0.035	59.543	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	459	VAL	0	-0.023	-0.017	55.604	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	460	GLY	0	-0.005	0.003	56.485	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.911	0.941	57.681	0.030	0.030	0.000	0.000	0.000	0.000
421	A	462	MET	0	0.002	0.010	52.472	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	463	LYS	1	0.943	0.963	52.979	0.040	0.040	0.000	0.000	0.000	0.000
423	A	464	ALA	0	0.021	0.020	53.085	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	465	ILE	0	0.008	0.000	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	VAL	0	-0.017	-0.018	47.699	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.857	-0.921	48.777	-0.052	-0.052	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.835	0.928	49.999	0.038	0.038	0.000	0.000	0.000	0.000
428	A	469	LEU	0	-0.040	-0.014	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	470	ARG	1	0.868	0.933	45.457	0.052	0.052	0.000	0.000	0.000	0.000
430	A	471	PHE	0	-0.033	-0.022	37.999	0.001	0.001	0.000	0.000	0.000	0.000
431	A	472	THR	0	0.021	0.013	37.684	0.001	0.001	0.000	0.000	0.000	0.000
432	A	473	TYR	0	-0.020	-0.006	32.059	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	474	ARG	1	0.908	0.940	31.904	0.101	0.101	0.000	0.000	0.000	0.000
434	A	475	SER	0	0.013	0.010	27.992	0.004	0.004	0.000	0.000	0.000	0.000
435	A	476	ASP	-1	-0.887	-0.926	26.975	-0.153	-0.153	0.000	0.000	0.000	0.000
436	A	477	SER	0	-0.053	-0.035	28.704	0.004	0.004	0.000	0.000	0.000	0.000
437	A	478	PHE	0	-0.048	-0.024	30.430	0.008	0.008	0.000	0.000	0.000	0.000
438	A	479	GLU	-1	-0.811	-0.877	27.731	-0.137	-0.137	0.000	0.000	0.000	0.000
439	A	480	ASN	0	-0.042	-0.033	26.164	0.017	0.017	0.000	0.000	0.000	0.000
440	A	481	PRO	0	0.083	0.044	28.372	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	482	VAL	0	-0.013	-0.002	29.073	0.002	0.002	0.000	0.000	0.000	0.000
442	A	483	LEU	0	-0.066	-0.041	22.464	0.003	0.003	0.000	0.000	0.000	0.000
443	A	484	GLN	0	0.043	0.020	25.910	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	485	GLN	0	0.028	0.010	27.547	0.002	0.002	0.000	0.000	0.000	0.000
445	A	486	HIS	0	-0.043	-0.027	23.353	0.014	0.014	0.000	0.000	0.000	0.000
446	A	487	PHE	0	0.020	-0.009	19.795	0.001	0.001	0.000	0.000	0.000	0.000
447	A	488	ARG	1	0.834	0.889	24.946	0.113	0.113	0.000	0.000	0.000	0.000
448	A	489	ASN	0	-0.004	0.001	28.589	0.009	0.009	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.060	-0.029	22.796	0.006	0.006	0.000	0.000	0.000	0.000
450	A	491	GLU	-1	-0.809	-0.879	24.593	-0.098	-0.098	0.000	0.000	0.000	0.000
451	A	492	ALA	0	0.025	0.008	26.662	0.007	0.007	0.000	0.000	0.000	0.000
452	A	493	LEU	0	-0.019	-0.007	28.139	0.006	0.006	0.000	0.000	0.000	0.000
453	A	494	ALA	0	-0.065	-0.028	24.607	0.007	0.007	0.000	0.000	0.000	0.000
454	A	495	LEU	0	-0.108	-0.067	26.063	0.006	0.006	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.948	-0.956	29.086	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	497	LEU	0	-0.042	-0.005	30.437	0.001	0.001	0.000	0.000	0.000	0.000
457	A	498	MET	0	-0.021	-0.020	33.898	0.001	0.001	0.000	0.000	0.000	0.000
458	A	499	GLU	-1	-0.934	-0.957	36.295	-0.035	-0.035	0.000	0.000	0.000	0.000
459	A	500	PRO	0	-0.031	-0.029	32.459	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	501	GLU	-1	-0.878	-0.925	31.360	-0.076	-0.076	0.000	0.000	0.000	0.000
461	A	502	GLN	0	-0.057	-0.033	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	503	ALA	0	0.025	0.009	31.527	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	504	VAL	0	0.007	-0.003	33.495	0.003	0.003	0.000	0.000	0.000	0.000
464	A	505	ASP	-1	-0.815	-0.898	34.131	-0.085	-0.085	0.000	0.000	0.000	0.000
465	A	506	LEU	0	-0.023	-0.016	31.855	0.004	0.004	0.000	0.000	0.000	0.000
466	A	507	THR	0	-0.124	-0.084	33.846	0.001	0.001	0.000	0.000	0.000	0.000
467	A	508	LEU	0	0.004	0.019	36.498	0.003	0.003	0.000	0.000	0.000	0.000
468	A	509	PRO	0	-0.003	-0.010	39.976	0.000	0.000	0.000	0.000	0.000	0.000
469	A	510	LYS	1	0.996	0.996	38.849	0.071	0.071	0.000	0.000	0.000	0.000
470	A	511	VAL	0	0.027	0.006	44.697	0.001	0.001	0.000	0.000	0.000	0.000
471	A	512	GLU	-1	-0.799	-0.906	47.990	-0.039	-0.039	0.000	0.000	0.000	0.000
472	A	513	ALA	0	-0.031	-0.007	47.243	0.001	0.001	0.000	0.000	0.000	0.000
473	A	514	MET	0	-0.042	-0.025	45.542	0.000	0.000	0.000	0.000	0.000	0.000
474	A	515	ASN	0	0.016	0.007	49.330	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	LYS	1	0.959	0.979	52.815	0.036	0.036	0.000	0.000	0.000	0.000
476	A	517	ARG	1	0.833	0.919	45.524	0.053	0.053	0.000	0.000	0.000	0.000
477	A	518	LEU	0	-0.008	0.011	51.433	0.000	0.000	0.000	0.000	0.000	0.000
478	A	519	GLY	0	0.018	0.006	54.208	0.001	0.001	0.000	0.000	0.000	0.000
479	A	520	SER	0	0.004	-0.032	57.704	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	LEU	0	0.000	0.004	55.808	0.000	0.000	0.000	0.000	0.000	0.000
481	A	522	VAL	0	0.005	-0.001	55.065	0.000	0.000	0.000	0.000	0.000	0.000
482	A	523	ASP	-1	-0.820	-0.904	57.597	-0.030	-0.030	0.000	0.000	0.000	0.000
483	A	524	GLU	-1	-0.776	-0.863	61.127	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	525	PHE	0	-0.036	-0.024	56.087	0.000	0.000	0.000	0.000	0.000	0.000
485	A	526	LYS	1	0.815	0.895	58.476	0.031	0.031	0.000	0.000	0.000	0.000
486	A	527	GLU	-1	-0.891	-0.937	61.355	-0.025	-0.025	0.000	0.000	0.000	0.000
487	A	528	LEU	0	-0.043	-0.005	62.453	0.000	0.000	0.000	0.000	0.000	0.000
488	A	529	VAL	0	-0.089	-0.040	58.481	0.000	0.000	0.000	0.000	0.000	0.000
489	A	530	TYR	0	-0.054	-0.026	56.246	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	531	PRO	0	0.015	0.014	62.828	0.000	0.000	0.000	0.000	0.000	0.000
491	A	532	PRO	0	0.003	-0.003	65.389	0.000	0.000	0.000	0.000	0.000	0.000
492	A	533	ASP	-1	-0.953	-0.962	67.295	-0.022	-0.022	0.000	0.000	0.000	0.000
493	A	534	TYR	0	-0.028	-0.017	57.863	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)