FMO DATABASE

FMODB ID: 652ZZ

Calculation Name: 1JEY-A-Xray549

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: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	501
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9205093.161305
FMO2-HF: Nuclear repulsion	9003539.004479
FMO2-HF: Total energy	-201554.156826
FMO2-MP2: Total energy	-202141.162683

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.
-101.125	-95.408	13.026	-10.042	-8.701	-0.134

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 : 1 / q_Mulliken : 0.743 / q_NPA : 0.849

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	-0.783	-0.888	3.718	-61.601	-60.174	-0.005	-0.633	-0.789	-0.002
47	A	80	ARG	1	0.857	0.910	3.613	48.711	48.932	0.006	-0.073	-0.154	0.000
127	A	160	LYS	1	0.968	0.973	3.663	37.719	38.330	0.003	-0.334	-0.279	-0.001
128	A	161	MET	0	0.051	0.084	1.919	-41.632	-39.455	5.955	-4.808	-3.325	-0.076
129	A	162	SER	0	-0.078	-0.041	1.912	-37.888	-37.129	7.031	-3.957	-3.833	-0.052
130	A	163	HIS	0	0.003	0.009	3.311	8.904	9.426	0.036	-0.237	-0.321	-0.003
4	A	37	SER	0	-0.018	-0.051	5.804	1.504	1.504	0.000	0.000	0.000	0.000
5	A	38	LEU	0	-0.025	-0.009	8.795	0.618	0.618	0.000	0.000	0.000	0.000
6	A	39	ILE	0	0.003	0.010	12.421	0.690	0.690	0.000	0.000	0.000	0.000
7	A	40	PHE	0	0.023	0.000	15.518	0.416	0.416	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.011	-0.003	18.726	0.347	0.347	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.006	-0.009	21.314	0.294	0.294	0.000	0.000	0.000	0.000
10	A	43	ASP	-1	-0.730	-0.816	24.862	-10.469	-10.469	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.013	0.002	28.205	0.129	0.129	0.000	0.000	0.000	0.000
12	A	45	SER	0	0.012	-0.039	31.148	0.508	0.508	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.842	0.888	33.804	7.777	7.777	0.000	0.000	0.000	0.000
14	A	47	ALA	0	0.045	0.028	35.536	0.033	0.033	0.000	0.000	0.000	0.000
15	A	48	MET	0	0.003	0.045	28.413	0.004	0.004	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.062	-0.037	32.242	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	50	GLU	-1	-0.838	-0.900	35.938	-7.784	-7.784	0.000	0.000	0.000	0.000
18	A	51	SER	0	0.016	-0.002	37.446	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.033	-0.028	36.071	0.141	0.141	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.085	-0.032	40.863	0.232	0.232	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.805	-0.874	39.533	-8.192	-8.192	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.967	-0.979	41.712	-7.385	-7.385	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.868	-0.936	34.623	-9.510	-9.510	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.054	-0.034	31.806	0.085	0.085	0.000	0.000	0.000	0.000
25	A	58	THR	0	0.002	0.000	34.331	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	59	PRO	0	0.033	0.012	31.452	-0.306	-0.306	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.007	0.018	28.939	-0.508	-0.508	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.776	-0.879	28.977	-10.543	-10.543	0.000	0.000	0.000	0.000
29	A	62	MET	0	-0.030	-0.002	28.990	-0.515	-0.515	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.030	-0.009	25.338	-0.556	-0.556	0.000	0.000	0.000	0.000
31	A	64	ILE	0	-0.028	-0.005	24.742	-0.730	-0.730	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.049	-0.038	25.136	-0.570	-0.570	0.000	0.000	0.000	0.000
33	A	66	CYS	0	-0.001	0.027	22.160	-0.375	-0.375	0.000	0.000	0.000	0.000
34	A	67	ILE	0	-0.018	-0.001	19.802	-0.796	-0.796	0.000	0.000	0.000	0.000
35	A	68	GLN	0	-0.018	-0.027	20.501	-0.566	-0.566	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.013	-0.009	21.904	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	70	VAL	0	-0.006	0.030	16.065	-0.430	-0.430	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.025	-0.043	17.382	-1.145	-1.145	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.024	0.012	18.142	-0.524	-0.524	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.006	-0.012	18.638	0.050	0.050	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.809	0.912	11.060	26.713	26.713	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.008	0.009	15.039	-0.849	-0.849	0.000	0.000	0.000	0.000
43	A	76	ILE	0	-0.051	-0.026	17.423	0.113	0.113	0.000	0.000	0.000	0.000
44	A	77	SER	0	-0.074	-0.058	15.121	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	78	SER	0	-0.091	-0.044	14.340	-0.476	-0.476	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.850	-0.910	10.410	-32.708	-32.708	0.000	0.000	0.000	0.000
48	A	81	ASP	-1	-0.826	-0.906	7.473	-44.361	-44.361	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.085	-0.029	7.017	2.299	2.299	0.000	0.000	0.000	0.000
50	A	83	LEU	0	0.006	-0.004	10.011	0.088	0.088	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.023	0.008	13.609	0.316	0.316	0.000	0.000	0.000	0.000
52	A	85	VAL	0	-0.017	0.000	16.094	0.168	0.168	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.003	-0.003	19.172	0.302	0.302	0.000	0.000	0.000	0.000
54	A	87	PHE	0	0.039	0.020	21.908	0.048	0.048	0.000	0.000	0.000	0.000
55	A	88	TYR	0	0.040	0.012	25.243	-0.252	-0.252	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.061	0.034	27.789	0.164	0.164	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.064	-0.032	29.465	0.180	0.180	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.949	-0.960	31.977	-8.432	-8.432	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.858	0.940	31.700	9.659	9.659	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.948	-0.962	28.803	-10.646	-10.646	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.972	0.970	24.042	13.038	13.038	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.015	-0.025	23.071	-0.674	-0.674	0.000	0.000	0.000	0.000
63	A	96	SER	0	0.017	0.006	20.456	0.652	0.652	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.007	0.001	23.098	0.283	0.283	0.000	0.000	0.000	0.000
65	A	98	ASN	0	-0.058	-0.023	25.603	0.517	0.517	0.000	0.000	0.000	0.000
66	A	99	PHE	0	0.010	0.010	24.903	0.334	0.334	0.000	0.000	0.000	0.000
67	A	100	LYS	1	0.976	0.997	28.408	9.198	9.198	0.000	0.000	0.000	0.000
68	A	101	ASN	0	-0.045	-0.030	29.980	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	102	ILE	0	0.033	0.020	24.322	-0.235	-0.235	0.000	0.000	0.000	0.000
70	A	103	TYR	0	0.007	0.001	25.916	0.065	0.065	0.000	0.000	0.000	0.000
71	A	104	VAL	0	-0.004	-0.006	19.585	-0.291	-0.291	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.054	-0.011	22.532	0.373	0.373	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.064	-0.039	18.378	-0.977	-0.977	0.000	0.000	0.000	0.000
74	A	107	GLU	-1	-0.858	-0.931	15.976	-17.523	-17.523	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.035	-0.017	10.221	-0.425	-0.425	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.845	-0.908	11.924	-23.448	-23.448	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.069	-0.040	10.851	-2.590	-2.590	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.024	0.032	13.008	1.526	1.526	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.026	-0.007	16.185	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	113	ALA	0	0.035	0.016	19.249	0.314	0.314	0.000	0.000	0.000	0.000
81	A	114	LYS	1	1.005	0.994	22.995	12.682	12.682	0.000	0.000	0.000	0.000
82	A	115	ARG	1	0.863	0.948	15.867	19.589	19.589	0.000	0.000	0.000	0.000
83	A	116	ILE	0	0.037	0.022	20.180	0.100	0.100	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.029	0.012	23.399	0.385	0.385	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.875	-0.937	23.531	-13.020	-13.020	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.004	-0.001	21.124	0.355	0.355	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.815	-0.893	25.733	-10.686	-10.686	0.000	0.000	0.000	0.000
88	A	121	GLN	0	-0.079	-0.034	28.783	0.831	0.831	0.000	0.000	0.000	0.000
89	A	122	PHE	0	-0.006	-0.014	26.541	0.416	0.416	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.870	0.949	28.220	11.368	11.368	0.000	0.000	0.000	0.000
91	A	124	GLY	0	0.037	0.017	31.641	0.314	0.314	0.000	0.000	0.000	0.000
92	A	125	GLN	0	-0.014	-0.008	34.999	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.010	-0.012	37.223	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.037	0.020	33.398	0.026	0.026	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.032	0.018	33.592	-0.274	-0.274	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.806	0.886	34.996	7.956	7.956	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.903	0.940	33.818	9.448	9.448	0.000	0.000	0.000	0.000
98	A	131	PHE	0	0.019	0.007	28.200	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.031	-0.015	32.818	0.166	0.166	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.802	-0.882	35.715	-8.116	-8.116	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.071	-0.012	30.254	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.070	-0.046	27.288	-0.199	-0.199	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.098	0.059	32.806	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	137	HIS	0	-0.041	-0.037	33.565	-0.448	-0.448	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.047	-0.022	34.860	0.254	0.254	0.000	0.000	0.000	0.000
106	A	139	SER	0	-0.047	-0.007	34.436	0.296	0.296	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.822	-0.917	34.518	-9.201	-9.201	0.000	0.000	0.000	0.000
108	A	141	TYR	0	0.005	-0.001	29.878	-0.340	-0.340	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.048	-0.058	30.121	0.117	0.117	0.000	0.000	0.000	0.000
110	A	143	LEU	0	0.067	0.008	25.452	-0.364	-0.364	0.000	0.000	0.000	0.000
111	A	144	SER	0	-0.046	-0.026	25.240	-0.584	-0.584	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.843	-0.896	24.664	-11.272	-11.272	0.000	0.000	0.000	0.000
113	A	146	VAL	0	0.026	0.018	23.012	-0.552	-0.552	0.000	0.000	0.000	0.000
114	A	147	LEU	0	0.020	0.009	20.309	-0.834	-0.834	0.000	0.000	0.000	0.000
115	A	148	TRP	0	-0.009	-0.014	19.912	-1.159	-1.159	0.000	0.000	0.000	0.000
116	A	149	VAL	0	0.000	0.009	19.937	-0.762	-0.762	0.000	0.000	0.000	0.000
117	A	150	CYS	0	-0.045	-0.026	17.455	-0.795	-0.795	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.013	-0.002	15.748	-1.432	-1.432	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.062	-0.019	15.167	-0.840	-0.840	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.048	0.033	14.934	-1.044	-1.044	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.055	-0.042	10.329	-2.529	-2.529	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.068	-0.045	10.610	-2.645	-2.645	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.843	-0.916	13.038	-18.863	-18.863	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.055	-0.017	7.920	-0.692	-0.692	0.000	0.000	0.000	0.000
125	A	158	GLN	0	0.075	0.029	10.130	-1.959	-1.959	0.000	0.000	0.000	0.000
126	A	159	PHE	0	-0.041	-0.024	5.682	-2.276	-2.276	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.964	0.991	6.933	33.758	33.758	0.000	0.000	0.000	0.000
132	A	165	ARG	1	0.854	0.926	9.672	23.552	23.552	0.000	0.000	0.000	0.000
133	A	166	ILE	0	0.014	0.009	12.641	-0.290	-0.290	0.000	0.000	0.000	0.000
134	A	167	MET	0	-0.017	0.006	16.097	0.324	0.324	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.002	0.004	18.484	0.142	0.142	0.000	0.000	0.000	0.000
136	A	169	PHE	0	0.019	0.005	20.315	0.240	0.240	0.000	0.000	0.000	0.000
137	A	170	THR	0	-0.001	-0.057	24.966	0.296	0.296	0.000	0.000	0.000	0.000
138	A	171	ASN	0	0.000	-0.007	28.447	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	172	GLU	-1	-0.867	-0.923	31.320	-8.830	-8.830	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.785	-0.887	30.868	-9.536	-9.536	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.007	-0.028	32.349	-0.286	-0.286	0.000	0.000	0.000	0.000
142	A	175	PRO	0	0.033	0.017	29.861	0.250	0.250	0.000	0.000	0.000	0.000
143	A	176	HIS	0	-0.014	-0.006	30.991	-0.252	-0.252	0.000	0.000	0.000	0.000
144	A	177	GLY	0	0.048	0.036	34.707	0.112	0.112	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.049	-0.020	37.447	0.104	0.104	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.832	-0.926	36.408	-8.658	-8.658	0.000	0.000	0.000	0.000
147	A	180	SER	0	0.057	0.022	35.928	-0.302	-0.302	0.000	0.000	0.000	0.000
148	A	181	ALA	0	-0.010	0.017	35.550	-0.242	-0.242	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.860	0.938	32.471	8.813	8.813	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.040	0.013	31.224	-0.402	-0.402	0.000	0.000	0.000	0.000
151	A	184	SER	0	-0.064	-0.046	31.148	-0.324	-0.324	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.931	0.966	29.497	9.286	9.286	0.000	0.000	0.000	0.000
153	A	186	ALA	0	0.025	0.030	26.978	-0.505	-0.505	0.000	0.000	0.000	0.000
154	A	187	ARG	1	0.940	0.976	25.921	9.547	9.547	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.043	-0.034	25.937	-0.301	-0.301	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.818	0.916	19.903	15.089	15.089	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.043	0.018	21.625	-0.757	-0.757	0.000	0.000	0.000	0.000
158	A	191	GLY	0	-0.025	-0.010	21.206	-0.538	-0.538	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.803	-0.895	20.846	-15.855	-15.855	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.038	-0.015	16.763	-0.943	-0.943	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.907	0.952	16.481	12.902	12.902	0.000	0.000	0.000	0.000
162	A	195	ASP	-1	-0.938	-0.961	17.019	-15.555	-15.555	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.086	-0.044	14.242	-0.654	-0.654	0.000	0.000	0.000	0.000
164	A	197	GLY	0	-0.061	-0.022	12.796	-1.922	-1.922	0.000	0.000	0.000	0.000
165	A	198	ILE	0	-0.120	-0.062	11.715	-2.772	-2.772	0.000	0.000	0.000	0.000
166	A	199	PHE	0	0.004	-0.003	11.303	1.283	1.283	0.000	0.000	0.000	0.000
167	A	200	LEU	0	0.006	-0.002	14.879	-0.371	-0.371	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.767	-0.871	16.573	-17.690	-17.690	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.020	-0.014	19.375	0.006	0.006	0.000	0.000	0.000	0.000
170	A	203	MET	0	-0.034	-0.020	19.959	0.131	0.131	0.000	0.000	0.000	0.000
171	A	204	HIS	0	0.000	0.012	24.233	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.021	-0.018	27.175	0.131	0.131	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.858	0.907	30.342	8.534	8.534	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.879	0.942	34.070	8.816	8.816	0.000	0.000	0.000	0.000
175	A	208	PRO	0	-0.022	-0.003	36.410	0.129	0.129	0.000	0.000	0.000	0.000
176	A	209	GLY	0	-0.035	-0.030	40.177	0.028	0.028	0.000	0.000	0.000	0.000
177	A	210	GLY	0	-0.009	0.015	36.897	0.050	0.050	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.034	-0.017	29.238	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.830	-0.899	33.452	-9.255	-9.255	0.000	0.000	0.000	0.000
180	A	213	ILE	0	0.016	-0.012	27.582	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.145	-0.097	30.785	-0.149	-0.149	0.000	0.000	0.000	0.000
182	A	215	LEU	0	-0.006	0.009	33.036	0.072	0.072	0.000	0.000	0.000	0.000
183	A	216	PHE	0	-0.065	-0.035	28.857	0.053	0.053	0.000	0.000	0.000	0.000
184	A	217	TYR	0	0.071	0.021	25.822	-0.420	-0.420	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.954	0.991	26.389	9.480	9.480	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.879	-0.932	26.893	-10.828	-10.828	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.073	-0.040	23.506	-0.353	-0.353	0.000	0.000	0.000	0.000
188	A	221	ILE	0	-0.008	0.003	21.769	-0.685	-0.685	0.000	0.000	0.000	0.000
189	A	222	SER	0	-0.047	-0.023	17.289	0.246	0.246	0.000	0.000	0.000	0.000
190	A	223	ILE	0	-0.034	0.006	17.823	-1.084	-1.084	0.000	0.000	0.000	0.000
191	A	224	ALA	0	-0.004	0.000	15.139	-0.409	-0.409	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.883	-0.942	14.282	-19.834	-19.834	0.000	0.000	0.000	0.000
193	A	226	ASP	-1	-0.894	-0.958	16.259	-18.390	-18.390	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.857	-0.935	19.159	-13.083	-13.083	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.813	-0.914	21.921	-12.049	-12.049	0.000	0.000	0.000	0.000
196	A	229	LEU	0	-0.061	-0.026	24.469	0.147	0.147	0.000	0.000	0.000	0.000
197	A	230	ARG	1	0.824	0.907	26.534	10.303	10.303	0.000	0.000	0.000	0.000
198	A	231	VAL	0	-0.047	-0.030	26.752	0.437	0.437	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.056	0.038	22.993	-1.064	-1.064	0.000	0.000	0.000	0.000
200	A	233	PHE	0	0.028	-0.008	21.507	0.377	0.377	0.000	0.000	0.000	0.000
201	A	234	GLU	-1	-0.873	-0.930	27.229	-9.596	-9.596	0.000	0.000	0.000	0.000
202	A	235	GLU	-1	-0.839	-0.923	29.138	-9.677	-9.677	0.000	0.000	0.000	0.000
203	A	236	SER	0	-0.051	-0.037	27.285	0.085	0.085	0.000	0.000	0.000	0.000
204	A	237	SER	0	0.006	0.007	30.438	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	LYS	1	0.898	0.940	32.770	9.629	9.629	0.000	0.000	0.000	0.000
206	A	239	LEU	0	0.045	0.014	27.794	-0.371	-0.371	0.000	0.000	0.000	0.000
207	A	240	GLU	-1	-0.896	-0.953	28.458	-10.043	-10.043	0.000	0.000	0.000	0.000
208	A	241	ASP	-1	-0.818	-0.890	28.153	-10.595	-10.595	0.000	0.000	0.000	0.000
209	A	242	LEU	0	0.003	0.007	24.856	-0.441	-0.441	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.018	-0.005	23.073	-0.705	-0.705	0.000	0.000	0.000	0.000
211	A	244	ARG	1	0.789	0.876	23.045	10.381	10.381	0.000	0.000	0.000	0.000
212	A	245	LYS	1	0.828	0.914	22.742	10.791	10.791	0.000	0.000	0.000	0.000
213	A	246	VAL	0	0.027	0.000	18.856	-0.776	-0.776	0.000	0.000	0.000	0.000
214	A	247	ARG	1	0.881	0.937	18.428	12.394	12.394	0.000	0.000	0.000	0.000
215	A	248	ALA	0	-0.034	-0.005	18.217	-0.865	-0.865	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.814	0.920	15.778	15.274	15.274	0.000	0.000	0.000	0.000
217	A	250	GLU	-1	-0.918	-0.951	14.373	-20.244	-20.244	0.000	0.000	0.000	0.000
218	A	251	THR	0	-0.028	-0.027	10.989	-2.965	-2.965	0.000	0.000	0.000	0.000
219	A	252	ARG	1	0.907	0.972	8.945	32.686	32.686	0.000	0.000	0.000	0.000
220	A	253	LYS	1	0.899	0.937	11.342	18.737	18.737	0.000	0.000	0.000	0.000
221	A	254	ARG	1	0.956	0.964	7.358	30.619	30.619	0.000	0.000	0.000	0.000
222	A	255	ALA	0	-0.015	0.007	11.110	1.530	1.530	0.000	0.000	0.000	0.000
223	A	256	LEU	0	-0.049	-0.018	12.463	-1.084	-1.084	0.000	0.000	0.000	0.000
224	A	257	SER	0	-0.030	-0.030	15.091	0.398	0.398	0.000	0.000	0.000	0.000
225	A	258	ARG	1	0.915	0.973	11.787	22.937	22.937	0.000	0.000	0.000	0.000
226	A	259	LEU	0	-0.045	-0.018	16.873	0.415	0.415	0.000	0.000	0.000	0.000
227	A	260	LYS	1	0.970	0.987	20.623	12.957	12.957	0.000	0.000	0.000	0.000
228	A	261	LEU	0	0.028	0.018	23.804	0.272	0.272	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.879	0.945	26.453	11.288	11.288	0.000	0.000	0.000	0.000
230	A	263	LEU	0	0.038	0.009	29.700	0.208	0.208	0.000	0.000	0.000	0.000
231	A	264	ASN	0	0.006	-0.004	32.858	0.117	0.117	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.925	0.952	32.486	8.426	8.426	0.000	0.000	0.000	0.000
233	A	266	ASP	-1	-0.855	-0.909	32.038	-9.031	-9.031	0.000	0.000	0.000	0.000
234	A	267	ILE	0	-0.007	0.001	31.786	-0.290	-0.290	0.000	0.000	0.000	0.000
235	A	268	VAL	0	-0.046	-0.035	26.109	-0.063	-0.063	0.000	0.000	0.000	0.000
236	A	269	ILE	0	0.052	0.033	25.611	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	270	SER	0	-0.044	-0.042	20.076	0.181	0.181	0.000	0.000	0.000	0.000
238	A	271	VAL	0	0.001	0.002	20.808	0.092	0.092	0.000	0.000	0.000	0.000
239	A	272	GLY	0	0.006	0.009	17.192	-0.552	-0.552	0.000	0.000	0.000	0.000
240	A	273	ILE	0	-0.031	-0.017	17.744	0.817	0.817	0.000	0.000	0.000	0.000
241	A	274	TYR	0	0.061	0.014	13.943	-1.596	-1.596	0.000	0.000	0.000	0.000
242	A	275	ASN	0	-0.027	-0.035	16.250	0.427	0.427	0.000	0.000	0.000	0.000
243	A	276	LEU	0	0.046	0.028	18.630	-0.437	-0.437	0.000	0.000	0.000	0.000
244	A	277	VAL	0	0.010	0.023	20.351	0.296	0.296	0.000	0.000	0.000	0.000
245	A	278	GLN	0	0.034	0.013	17.773	-0.125	-0.125	0.000	0.000	0.000	0.000
246	A	279	LYS	1	0.917	0.962	20.803	11.450	11.450	0.000	0.000	0.000	0.000
247	A	280	ALA	0	0.073	0.043	20.676	-0.380	-0.380	0.000	0.000	0.000	0.000
248	A	281	LEU	0	-0.055	-0.041	21.049	0.905	0.905	0.000	0.000	0.000	0.000
249	A	282	LYS	1	0.985	1.002	21.667	10.806	10.806	0.000	0.000	0.000	0.000
250	A	283	PRO	0	0.029	0.021	19.393	0.091	0.091	0.000	0.000	0.000	0.000
251	A	284	PRO	0	-0.035	-0.010	19.438	0.725	0.725	0.000	0.000	0.000	0.000
252	A	285	PRO	0	0.012	-0.007	21.598	-0.334	-0.334	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.007	0.007	18.034	-0.278	-0.278	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.905	0.956	22.257	12.230	12.230	0.000	0.000	0.000	0.000
255	A	288	LEU	0	0.034	0.022	22.377	-0.515	-0.515	0.000	0.000	0.000	0.000
256	A	289	TYR	0	-0.042	-0.033	25.391	0.419	0.419	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.967	0.973	27.725	8.938	8.938	0.000	0.000	0.000	0.000
258	A	291	GLU	-1	-0.894	-0.937	30.728	-9.225	-9.225	0.000	0.000	0.000	0.000
259	A	292	THR	0	0.023	0.011	26.444	0.073	0.073	0.000	0.000	0.000	0.000
260	A	293	ASN	0	-0.041	-0.015	25.583	-0.233	-0.233	0.000	0.000	0.000	0.000
261	A	294	GLU	-1	-0.895	-0.933	21.865	-13.726	-13.726	0.000	0.000	0.000	0.000
262	A	295	PRO	0	-0.008	-0.016	18.612	0.405	0.405	0.000	0.000	0.000	0.000
263	A	296	VAL	0	0.020	0.024	21.295	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.911	0.962	18.005	15.312	15.312	0.000	0.000	0.000	0.000
265	A	298	THR	0	0.018	-0.004	21.663	0.750	0.750	0.000	0.000	0.000	0.000
266	A	299	LYS	1	0.928	0.948	22.726	11.938	11.938	0.000	0.000	0.000	0.000
267	A	300	THR	0	0.034	0.021	25.157	0.334	0.334	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.944	0.971	27.312	10.072	10.072	0.000	0.000	0.000	0.000
269	A	302	THR	0	0.046	0.028	30.116	0.127	0.127	0.000	0.000	0.000	0.000
270	A	303	PHE	0	-0.005	0.002	33.199	-0.125	-0.125	0.000	0.000	0.000	0.000
271	A	304	ASN	0	0.058	0.047	36.436	0.176	0.176	0.000	0.000	0.000	0.000
272	A	305	THR	0	0.017	-0.006	40.087	0.017	0.017	0.000	0.000	0.000	0.000
273	A	306	SER	0	-0.034	-0.019	42.163	0.109	0.109	0.000	0.000	0.000	0.000
274	A	307	THR	0	0.030	0.007	42.375	0.030	0.030	0.000	0.000	0.000	0.000
275	A	308	GLY	0	0.018	0.022	39.968	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	309	GLY	0	-0.010	-0.001	38.222	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.059	-0.045	30.806	-0.076	-0.076	0.000	0.000	0.000	0.000
278	A	311	LEU	0	-0.009	0.002	34.519	0.111	0.111	0.000	0.000	0.000	0.000
279	A	312	LEU	0	-0.007	0.003	31.934	-0.438	-0.438	0.000	0.000	0.000	0.000
280	A	313	PRO	0	-0.072	-0.053	29.034	0.119	0.119	0.000	0.000	0.000	0.000
281	A	314	SER	0	0.023	0.010	31.772	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	315	ASP	-1	-0.837	-0.905	34.950	-8.271	-8.271	0.000	0.000	0.000	0.000
283	A	316	THR	0	-0.058	-0.029	34.160	0.206	0.206	0.000	0.000	0.000	0.000
284	A	317	LYS	1	0.920	0.959	35.963	7.460	7.460	0.000	0.000	0.000	0.000
285	A	318	ARG	1	0.808	0.897	31.665	9.044	9.044	0.000	0.000	0.000	0.000
286	A	319	SER	0	0.016	-0.005	37.859	0.194	0.194	0.000	0.000	0.000	0.000
287	A	320	GLN	0	0.025	0.030	38.399	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	321	ILE	0	0.010	0.002	42.426	0.127	0.127	0.000	0.000	0.000	0.000
289	A	322	TYR	0	-0.004	-0.011	42.070	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	323	GLY	0	0.008	0.005	48.262	0.117	0.117	0.000	0.000	0.000	0.000
291	A	324	SER	0	0.014	0.006	51.160	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	325	ARG	1	0.946	0.976	49.974	6.173	6.173	0.000	0.000	0.000	0.000
293	A	326	GLN	0	0.039	0.025	45.235	-0.201	-0.201	0.000	0.000	0.000	0.000
294	A	327	ILE	0	-0.025	-0.011	43.440	0.119	0.119	0.000	0.000	0.000	0.000
295	A	328	ILE	0	-0.031	-0.023	41.654	-0.127	-0.127	0.000	0.000	0.000	0.000
296	A	329	LEU	0	0.014	0.019	38.371	0.063	0.063	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.764	-0.880	36.462	-8.099	-8.099	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.929	0.958	26.877	10.878	10.878	0.000	0.000	0.000	0.000
299	A	332	GLU	-1	-0.893	-0.953	31.759	-9.443	-9.443	0.000	0.000	0.000	0.000
300	A	333	GLU	-1	-0.806	-0.894	32.834	-8.104	-8.104	0.000	0.000	0.000	0.000
301	A	334	THR	0	-0.060	-0.045	33.013	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	335	GLU	-1	-0.922	-0.953	28.314	-10.919	-10.919	0.000	0.000	0.000	0.000
303	A	336	GLU	-1	-0.823	-0.905	30.963	-9.559	-9.559	0.000	0.000	0.000	0.000
304	A	337	LEU	0	-0.021	-0.004	32.955	0.021	0.021	0.000	0.000	0.000	0.000
305	A	338	LYS	1	0.814	0.891	28.953	10.442	10.442	0.000	0.000	0.000	0.000
306	A	339	ARG	1	0.810	0.907	30.217	9.602	9.602	0.000	0.000	0.000	0.000
307	A	340	PHE	0	0.029	0.008	31.259	0.296	0.296	0.000	0.000	0.000	0.000
308	A	341	ASP	-1	-0.810	-0.847	30.009	-9.462	-9.462	0.000	0.000	0.000	0.000
309	A	342	ASP	-1	-0.852	-0.919	27.041	-11.145	-11.145	0.000	0.000	0.000	0.000
310	A	343	PRO	0	-0.068	-0.052	22.722	0.072	0.072	0.000	0.000	0.000	0.000
311	A	344	GLY	0	-0.039	-0.019	23.855	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	345	LEU	0	0.001	0.007	24.692	0.148	0.148	0.000	0.000	0.000	0.000
313	A	346	MET	0	-0.030	-0.011	27.334	-0.049	-0.049	0.000	0.000	0.000	0.000
314	A	347	LEU	0	0.031	0.020	30.945	0.085	0.085	0.000	0.000	0.000	0.000
315	A	348	MET	0	-0.063	-0.025	33.371	0.152	0.152	0.000	0.000	0.000	0.000
316	A	349	GLY	0	0.010	0.006	36.193	0.295	0.295	0.000	0.000	0.000	0.000
317	A	350	PHE	0	0.009	0.005	34.908	-0.237	-0.237	0.000	0.000	0.000	0.000
318	A	351	LYS	1	0.929	0.968	38.121	8.169	8.169	0.000	0.000	0.000	0.000
319	A	352	PRO	0	0.061	0.039	38.868	-0.193	-0.193	0.000	0.000	0.000	0.000
320	A	353	LEU	0	0.059	0.011	35.699	0.028	0.028	0.000	0.000	0.000	0.000
321	A	354	VAL	0	0.027	0.018	39.484	-0.048	-0.048	0.000	0.000	0.000	0.000
322	A	355	LEU	0	-0.081	-0.038	41.847	0.136	0.136	0.000	0.000	0.000	0.000
323	A	356	LEU	0	-0.063	-0.022	35.331	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	357	LYS	1	0.950	0.976	38.941	7.259	7.259	0.000	0.000	0.000	0.000
325	A	358	LYS	1	1.042	1.016	37.487	7.903	7.903	0.000	0.000	0.000	0.000
326	A	359	HIS	0	0.033	0.016	37.506	-0.290	-0.290	0.000	0.000	0.000	0.000
327	A	360	HIS	0	-0.067	-0.055	37.887	0.306	0.306	0.000	0.000	0.000	0.000
328	A	361	TYR	0	0.059	0.038	29.016	-0.146	-0.146	0.000	0.000	0.000	0.000
329	A	362	LEU	0	0.001	0.017	31.846	0.144	0.144	0.000	0.000	0.000	0.000
330	A	363	ARG	1	0.889	0.932	23.830	11.943	11.943	0.000	0.000	0.000	0.000
331	A	364	PRO	0	-0.033	-0.007	24.955	0.103	0.103	0.000	0.000	0.000	0.000
332	A	365	SER	0	-0.001	-0.008	25.603	-0.265	-0.265	0.000	0.000	0.000	0.000
333	A	366	LEU	0	-0.050	-0.009	20.524	-0.422	-0.422	0.000	0.000	0.000	0.000
334	A	367	PHE	0	0.025	0.022	20.305	0.489	0.489	0.000	0.000	0.000	0.000
335	A	368	VAL	0	-0.025	-0.017	21.074	-0.655	-0.655	0.000	0.000	0.000	0.000
336	A	369	TYR	0	0.073	0.041	19.215	0.548	0.548	0.000	0.000	0.000	0.000
337	A	370	PRO	0	0.008	0.015	20.662	-0.371	-0.371	0.000	0.000	0.000	0.000
338	A	371	GLU	-1	-0.807	-0.907	14.615	-21.324	-21.324	0.000	0.000	0.000	0.000
339	A	372	GLU	-1	-0.734	-0.838	18.810	-13.232	-13.232	0.000	0.000	0.000	0.000
340	A	373	SER	0	-0.074	-0.045	15.160	0.357	0.357	0.000	0.000	0.000	0.000
341	A	374	LEU	0	-0.069	-0.030	15.872	-0.250	-0.250	0.000	0.000	0.000	0.000
342	A	375	VAL	0	-0.022	-0.009	19.190	0.521	0.521	0.000	0.000	0.000	0.000
343	A	376	ILE	0	0.060	0.047	22.620	0.010	0.010	0.000	0.000	0.000	0.000
344	A	377	GLY	0	0.015	0.004	24.448	0.504	0.504	0.000	0.000	0.000	0.000
345	A	378	SER	0	-0.028	-0.036	23.339	0.546	0.546	0.000	0.000	0.000	0.000
346	A	379	SER	0	0.006	-0.040	23.261	0.173	0.173	0.000	0.000	0.000	0.000
347	A	380	THR	0	-0.006	0.018	25.480	0.205	0.205	0.000	0.000	0.000	0.000
348	A	381	LEU	0	0.009	0.004	28.978	0.353	0.353	0.000	0.000	0.000	0.000
349	A	382	PHE	0	-0.004	0.003	24.826	0.254	0.254	0.000	0.000	0.000	0.000
350	A	383	SER	0	0.037	0.003	27.986	0.145	0.145	0.000	0.000	0.000	0.000
351	A	384	ALA	0	-0.016	-0.001	29.955	0.306	0.306	0.000	0.000	0.000	0.000
352	A	385	LEU	0	-0.038	-0.025	30.222	0.310	0.310	0.000	0.000	0.000	0.000
353	A	386	LEU	0	0.023	0.019	28.320	0.279	0.279	0.000	0.000	0.000	0.000
354	A	387	ILE	0	0.042	0.023	31.835	0.242	0.242	0.000	0.000	0.000	0.000
355	A	388	LYS	1	0.781	0.867	34.798	8.271	8.271	0.000	0.000	0.000	0.000
356	A	389	CYS	0	-0.091	-0.044	33.863	0.222	0.222	0.000	0.000	0.000	0.000
357	A	390	LEU	0	0.018	0.013	32.805	0.166	0.166	0.000	0.000	0.000	0.000
358	A	391	GLU	-1	-0.788	-0.882	36.571	-7.753	-7.753	0.000	0.000	0.000	0.000
359	A	392	LYS	1	0.885	0.947	39.459	7.838	7.838	0.000	0.000	0.000	0.000
360	A	393	GLU	-1	-0.901	-0.932	39.172	-7.400	-7.400	0.000	0.000	0.000	0.000
361	A	394	VAL	0	-0.061	-0.035	37.069	0.121	0.121	0.000	0.000	0.000	0.000
362	A	395	ALA	0	0.029	0.014	34.074	-0.254	-0.254	0.000	0.000	0.000	0.000
363	A	396	ALA	0	0.036	0.015	31.980	0.279	0.279	0.000	0.000	0.000	0.000
364	A	397	LEU	0	-0.065	-0.021	32.628	-0.225	-0.225	0.000	0.000	0.000	0.000
365	A	398	CYS	0	0.001	-0.009	30.268	0.001	0.001	0.000	0.000	0.000	0.000
366	A	399	ARG	1	0.817	0.871	31.806	9.224	9.224	0.000	0.000	0.000	0.000
367	A	400	TYR	0	0.013	-0.002	22.595	-0.410	-0.410	0.000	0.000	0.000	0.000
368	A	401	THR	0	0.052	0.018	25.926	0.218	0.218	0.000	0.000	0.000	0.000
369	A	402	PRO	0	0.012	0.004	21.897	-0.372	-0.372	0.000	0.000	0.000	0.000
370	A	403	ARG	1	0.958	0.982	20.703	12.401	12.401	0.000	0.000	0.000	0.000
371	A	404	ARG	1	0.900	0.922	22.295	12.644	12.644	0.000	0.000	0.000	0.000
372	A	405	ASN	0	-0.012	-0.008	24.682	-0.142	-0.142	0.000	0.000	0.000	0.000
373	A	406	ILE	0	-0.043	-0.012	24.991	-0.185	-0.185	0.000	0.000	0.000	0.000
374	A	407	PRO	0	0.059	0.030	28.016	0.026	0.026	0.000	0.000	0.000	0.000
375	A	408	PRO	0	-0.029	0.013	29.749	-0.280	-0.280	0.000	0.000	0.000	0.000
376	A	409	TYR	0	-0.011	-0.038	29.399	0.152	0.152	0.000	0.000	0.000	0.000
377	A	410	PHE	0	-0.024	-0.010	31.139	-0.100	-0.100	0.000	0.000	0.000	0.000
378	A	411	VAL	0	-0.002	-0.013	28.135	-0.109	-0.109	0.000	0.000	0.000	0.000
379	A	412	ALA	0	-0.006	0.002	31.353	0.206	0.206	0.000	0.000	0.000	0.000
380	A	413	LEU	0	-0.003	0.003	27.147	-0.277	-0.277	0.000	0.000	0.000	0.000
381	A	414	VAL	0	0.009	-0.007	30.281	0.341	0.341	0.000	0.000	0.000	0.000
382	A	415	PRO	0	-0.013	0.006	30.173	-0.430	-0.430	0.000	0.000	0.000	0.000
383	A	416	GLN	0	-0.078	-0.051	25.663	0.408	0.408	0.000	0.000	0.000	0.000
384	A	417	GLU	-1	-0.884	-0.950	29.227	-9.519	-9.519	0.000	0.000	0.000	0.000
385	A	418	GLU	-1	-0.898	-0.947	26.359	-12.149	-12.149	0.000	0.000	0.000	0.000
386	A	419	GLU	-1	-0.930	-0.960	28.957	-9.514	-9.514	0.000	0.000	0.000	0.000
387	A	420	LEU	0	-0.011	-0.003	27.064	-0.421	-0.421	0.000	0.000	0.000	0.000
388	A	421	ASP	-1	-0.784	-0.887	29.765	-10.473	-10.473	0.000	0.000	0.000	0.000
389	A	422	ASP	-1	-0.919	-0.963	31.781	-9.511	-9.511	0.000	0.000	0.000	0.000
390	A	423	GLN	0	-0.015	-0.013	29.167	-0.220	-0.220	0.000	0.000	0.000	0.000
391	A	424	LYS	1	0.913	0.958	28.213	9.440	9.440	0.000	0.000	0.000	0.000
392	A	425	ILE	0	0.012	0.018	24.338	-0.477	-0.477	0.000	0.000	0.000	0.000
393	A	426	GLN	0	-0.044	-0.046	22.804	-0.061	-0.061	0.000	0.000	0.000	0.000
394	A	427	VAL	0	-0.040	-0.005	24.976	-0.433	-0.433	0.000	0.000	0.000	0.000
395	A	428	THR	0	-0.046	-0.022	26.669	-0.301	-0.301	0.000	0.000	0.000	0.000
396	A	429	PRO	0	0.005	0.016	22.791	0.122	0.122	0.000	0.000	0.000	0.000
397	A	430	PRO	0	0.052	0.040	24.549	0.304	0.304	0.000	0.000	0.000	0.000
398	A	431	GLY	0	-0.020	-0.040	24.747	-0.658	-0.658	0.000	0.000	0.000	0.000
399	A	432	PHE	0	-0.026	-0.012	25.411	0.582	0.582	0.000	0.000	0.000	0.000
400	A	433	GLN	0	0.061	0.041	25.462	-0.491	-0.491	0.000	0.000	0.000	0.000
401	A	434	LEU	0	-0.040	-0.017	24.164	0.418	0.418	0.000	0.000	0.000	0.000
402	A	435	VAL	0	0.013	0.002	27.159	-0.196	-0.196	0.000	0.000	0.000	0.000
403	A	436	PHE	0	0.016	-0.016	24.839	0.093	0.093	0.000	0.000	0.000	0.000
404	A	437	LEU	0	-0.044	-0.020	30.624	0.263	0.263	0.000	0.000	0.000	0.000
405	A	438	PRO	0	-0.044	-0.011	34.321	-0.047	-0.047	0.000	0.000	0.000	0.000
406	A	439	PHE	0	-0.003	-0.002	33.663	0.238	0.238	0.000	0.000	0.000	0.000
407	A	440	ALA	0	-0.036	-0.036	38.272	0.072	0.072	0.000	0.000	0.000	0.000
408	A	441	ASP	-1	-0.873	-0.940	38.926	-7.624	-7.624	0.000	0.000	0.000	0.000
409	A	442	ASP	-1	-0.805	-0.881	35.511	-8.908	-8.908	0.000	0.000	0.000	0.000
410	A	443	LYS	1	0.839	0.934	38.274	7.555	7.555	0.000	0.000	0.000	0.000
411	A	444	ARG	1	0.983	0.984	39.983	7.775	7.775	0.000	0.000	0.000	0.000
412	A	445	LYS	1	0.922	0.974	44.119	6.221	6.221	0.000	0.000	0.000	0.000
413	A	446	MET	0	0.026	0.009	45.104	-0.033	-0.033	0.000	0.000	0.000	0.000
414	A	447	PRO	0	-0.001	-0.005	49.843	0.024	0.024	0.000	0.000	0.000	0.000
415	A	448	PHE	0	-0.035	-0.019	52.841	-0.123	-0.123	0.000	0.000	0.000	0.000
416	A	449	THR	0	0.039	0.026	55.059	0.050	0.050	0.000	0.000	0.000	0.000
417	A	450	GLU	-1	-0.910	-0.959	58.102	-5.052	-5.052	0.000	0.000	0.000	0.000
418	A	451	LYS	1	0.905	0.947	55.612	5.633	5.633	0.000	0.000	0.000	0.000
419	A	452	ILE	0	0.072	0.044	58.774	0.067	0.067	0.000	0.000	0.000	0.000
420	A	453	MET	0	-0.079	-0.049	57.600	-0.170	-0.170	0.000	0.000	0.000	0.000
421	A	454	ALA	0	0.016	0.023	57.863	0.076	0.076	0.000	0.000	0.000	0.000
422	A	455	THR	0	0.034	-0.005	59.703	0.004	0.004	0.000	0.000	0.000	0.000
423	A	456	PRO	0	0.003	-0.022	60.728	-0.084	-0.084	0.000	0.000	0.000	0.000
424	A	457	GLU	-1	-0.893	-0.935	61.061	-4.965	-4.965	0.000	0.000	0.000	0.000
425	A	458	GLN	0	0.060	0.035	59.552	-0.100	-0.100	0.000	0.000	0.000	0.000
426	A	459	VAL	0	-0.023	-0.019	55.665	-0.121	-0.121	0.000	0.000	0.000	0.000
427	A	460	GLY	0	-0.013	-0.003	56.541	-0.112	-0.112	0.000	0.000	0.000	0.000
428	A	461	LYS	1	0.912	0.944	57.768	5.193	5.193	0.000	0.000	0.000	0.000
429	A	462	MET	0	0.002	0.010	52.504	-0.137	-0.137	0.000	0.000	0.000	0.000
430	A	463	LYS	1	0.936	0.962	53.004	5.691	5.691	0.000	0.000	0.000	0.000
431	A	464	ALA	0	0.037	0.029	53.022	-0.105	-0.105	0.000	0.000	0.000	0.000
432	A	465	ILE	0	0.021	0.008	51.252	-0.087	-0.087	0.000	0.000	0.000	0.000
433	A	466	VAL	0	-0.015	-0.014	47.728	-0.142	-0.142	0.000	0.000	0.000	0.000
434	A	467	GLU	-1	-0.971	-0.998	48.653	-6.356	-6.356	0.000	0.000	0.000	0.000
435	A	468	LYS	1	0.923	0.983	50.031	5.865	5.865	0.000	0.000	0.000	0.000
436	A	469	LEU	0	-0.024	-0.013	46.869	-0.103	-0.103	0.000	0.000	0.000	0.000
437	A	470	ARG	1	0.956	0.995	45.446	6.628	6.628	0.000	0.000	0.000	0.000
438	A	471	PHE	0	-0.028	-0.025	37.790	0.021	0.021	0.000	0.000	0.000	0.000
439	A	472	THR	0	-0.005	0.001	37.343	0.036	0.036	0.000	0.000	0.000	0.000
440	A	473	TYR	0	-0.004	0.002	31.996	-0.148	-0.148	0.000	0.000	0.000	0.000
441	A	474	ARG	1	1.029	1.008	31.968	9.251	9.251	0.000	0.000	0.000	0.000
442	A	475	SER	0	0.005	0.010	28.019	0.117	0.117	0.000	0.000	0.000	0.000
443	A	476	ASP	-1	-0.893	-0.941	26.770	-11.625	-11.625	0.000	0.000	0.000	0.000
444	A	477	SER	0	-0.053	-0.038	28.567	0.101	0.101	0.000	0.000	0.000	0.000
445	A	478	PHE	0	-0.062	-0.029	30.547	0.306	0.306	0.000	0.000	0.000	0.000
446	A	479	GLU	-1	-0.824	-0.895	27.660	-11.854	-11.854	0.000	0.000	0.000	0.000
447	A	480	ASN	0	-0.041	-0.033	26.431	0.653	0.653	0.000	0.000	0.000	0.000
448	A	481	PRO	0	0.095	0.045	28.657	-0.328	-0.328	0.000	0.000	0.000	0.000
449	A	482	VAL	0	-0.026	-0.008	29.130	-0.046	-0.046	0.000	0.000	0.000	0.000
450	A	483	LEU	0	-0.058	-0.034	23.184	-0.117	-0.117	0.000	0.000	0.000	0.000
451	A	484	GLN	0	0.037	0.024	25.797	-0.438	-0.438	0.000	0.000	0.000	0.000
452	A	485	GLN	0	0.026	0.009	28.053	0.019	0.019	0.000	0.000	0.000	0.000
453	A	486	HIS	0	-0.041	-0.021	23.543	0.457	0.457	0.000	0.000	0.000	0.000
454	A	487	PHE	0	0.018	-0.014	20.288	-0.194	-0.194	0.000	0.000	0.000	0.000
455	A	488	ARG	1	0.858	0.905	25.327	11.752	11.752	0.000	0.000	0.000	0.000
456	A	489	ASN	0	-0.004	0.000	28.862	0.326	0.326	0.000	0.000	0.000	0.000
457	A	490	LEU	0	-0.062	-0.031	22.922	0.014	0.014	0.000	0.000	0.000	0.000
458	A	491	GLU	-1	-0.808	-0.873	24.924	-12.693	-12.693	0.000	0.000	0.000	0.000
459	A	492	ALA	0	0.015	0.003	26.866	0.081	0.081	0.000	0.000	0.000	0.000
460	A	493	LEU	0	-0.026	-0.012	28.181	0.186	0.186	0.000	0.000	0.000	0.000
461	A	494	ALA	0	-0.056	-0.021	24.673	-0.041	-0.041	0.000	0.000	0.000	0.000
462	A	495	LEU	0	-0.106	-0.065	26.105	-0.277	-0.277	0.000	0.000	0.000	0.000
463	A	496	ASP	-1	-0.940	-0.954	29.045	-9.320	-9.320	0.000	0.000	0.000	0.000
464	A	497	LEU	0	-0.048	-0.009	30.459	0.249	0.249	0.000	0.000	0.000	0.000
465	A	498	MET	0	-0.028	-0.022	33.902	0.200	0.200	0.000	0.000	0.000	0.000
466	A	499	GLU	-1	-0.927	-0.956	36.443	-8.011	-8.011	0.000	0.000	0.000	0.000
467	A	500	PRO	0	-0.041	-0.032	32.752	-0.263	-0.263	0.000	0.000	0.000	0.000
468	A	501	GLU	-1	-0.879	-0.923	31.416	-10.040	-10.040	0.000	0.000	0.000	0.000
469	A	502	GLN	0	-0.055	-0.037	33.357	-0.101	-0.101	0.000	0.000	0.000	0.000
470	A	503	ALA	0	0.006	-0.001	31.662	0.026	0.026	0.000	0.000	0.000	0.000
471	A	504	VAL	0	0.006	-0.001	33.616	0.274	0.274	0.000	0.000	0.000	0.000
472	A	505	ASP	-1	-0.820	-0.897	34.165	-9.274	-9.274	0.000	0.000	0.000	0.000
473	A	506	LEU	0	-0.013	-0.012	31.804	0.287	0.287	0.000	0.000	0.000	0.000
474	A	507	THR	0	-0.116	-0.085	34.144	0.152	0.152	0.000	0.000	0.000	0.000
475	A	508	LEU	0	0.006	0.018	36.717	0.232	0.232	0.000	0.000	0.000	0.000
476	A	509	PRO	0	-0.005	-0.009	40.246	0.034	0.034	0.000	0.000	0.000	0.000
477	A	510	LYS	1	1.000	0.995	39.464	8.104	8.104	0.000	0.000	0.000	0.000
478	A	511	VAL	0	0.033	0.013	44.982	0.111	0.111	0.000	0.000	0.000	0.000
479	A	512	GLU	-1	-0.823	-0.916	48.296	-6.355	-6.355	0.000	0.000	0.000	0.000
480	A	513	ALA	0	-0.036	-0.012	47.491	0.116	0.116	0.000	0.000	0.000	0.000
481	A	514	MET	0	-0.055	-0.035	45.805	0.023	0.023	0.000	0.000	0.000	0.000
482	A	515	ASN	0	0.034	0.016	49.596	0.092	0.092	0.000	0.000	0.000	0.000
483	A	516	LYS	1	0.957	0.979	53.058	6.076	6.076	0.000	0.000	0.000	0.000
484	A	517	ARG	1	0.804	0.905	45.545	6.966	6.966	0.000	0.000	0.000	0.000
485	A	518	LEU	0	-0.029	-0.005	51.724	0.023	0.023	0.000	0.000	0.000	0.000
486	A	519	GLY	0	0.014	0.005	54.704	0.100	0.100	0.000	0.000	0.000	0.000
487	A	520	SER	0	0.004	-0.027	58.038	-0.038	-0.038	0.000	0.000	0.000	0.000
488	A	521	LEU	0	-0.030	-0.009	55.899	0.025	0.025	0.000	0.000	0.000	0.000
489	A	522	VAL	0	-0.003	-0.008	55.145	-0.009	-0.009	0.000	0.000	0.000	0.000
490	A	523	ASP	-1	-0.836	-0.915	57.790	-5.331	-5.331	0.000	0.000	0.000	0.000
491	A	524	GLU	-1	-0.787	-0.874	61.240	-5.212	-5.212	0.000	0.000	0.000	0.000
492	A	525	PHE	0	-0.040	-0.028	56.191	0.023	0.023	0.000	0.000	0.000	0.000
493	A	526	LYS	1	0.862	0.930	58.520	5.467	5.467	0.000	0.000	0.000	0.000
494	A	527	GLU	-1	-0.887	-0.936	61.439	-4.746	-4.746	0.000	0.000	0.000	0.000
495	A	528	LEU	0	-0.050	-0.010	62.249	0.036	0.036	0.000	0.000	0.000	0.000
496	A	529	VAL	0	-0.092	-0.039	58.683	-0.010	-0.010	0.000	0.000	0.000	0.000
497	A	530	TYR	0	-0.038	-0.024	56.337	-0.058	-0.058	0.000	0.000	0.000	0.000
498	A	531	PRO	0	0.011	0.013	63.039	0.043	0.043	0.000	0.000	0.000	0.000
499	A	532	PRO	0	-0.033	-0.020	65.554	-0.055	-0.055	0.000	0.000	0.000	0.000
500	A	533	ASP	-1	-0.984	-0.984	67.809	-4.649	-4.649	0.000	0.000	0.000	0.000
501	A	534	TYR	-1	-0.952	-0.972	57.955	-5.195	-5.195	0.000	0.000	0.000	0.000

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