FMO DATABASE

FMODB ID: JQK89

Calculation Name: 1EPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EPU

Chain ID: A

ChEMBL ID:

UniProt ID: O62547

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	546
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11835887.820208
FMO2-HF: Nuclear repulsion	11612686.178606
FMO2-HF: Total energy	-223201.641602
FMO2-MP2: Total energy	-223844.452626

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(A:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.594	-1.39	1.779	-4.058	-4.925	-0.018

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.019

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	4	LYS	1	0.894	0.960	3.502	-1.214	1.116	0.023	-1.206	-1.146	0.001
4	A	5	THR	0	-0.026	-0.038	2.566	-1.155	0.319	1.518	-1.257	-1.735	-0.007
5	A	6	ALA	0	0.037	0.042	4.164	0.234	0.425	-0.001	-0.027	-0.163	0.000
6	A	7	VAL	0	0.032	0.009	5.693	0.023	0.023	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.790	0.858	7.284	0.149	0.149	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.872	-0.930	7.074	0.109	0.109	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.871	0.950	9.678	-0.301	-0.301	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.014	-0.002	12.028	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.010	0.009	12.330	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.036	-0.034	11.715	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.836	-0.912	14.875	0.158	0.158	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.051	-0.022	16.689	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.012	-0.009	17.378	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.002	-0.013	16.219	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.036	0.017	19.014	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.062	-0.033	20.648	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.815	0.899	22.170	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.960	0.978	24.440	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.025	-0.032	27.495	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.016	-0.006	27.474	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.858	-0.887	29.189	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	TRP	0	0.014	0.013	28.660	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.880	0.942	25.844	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.014	0.026	27.329	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.003	-0.004	20.221	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.006	0.004	24.758	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.032	0.008	20.958	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.722	-0.824	23.146	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.008	-0.030	22.827	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.017	0.017	18.879	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.048	-0.004	18.689	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.026	0.023	18.067	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.850	0.913	17.736	0.060	0.060	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.016	-0.004	13.528	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.023	-0.013	13.486	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.020	-0.021	14.226	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.028	0.006	11.060	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.021	0.007	9.011	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.046	-0.018	10.014	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.941	0.981	12.259	0.198	0.198	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.055	0.018	15.151	0.020	0.020	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.009	-0.014	15.782	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.821	-0.893	12.596	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.027	0.004	15.522	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.020	-0.007	18.685	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.023	0.009	19.501	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.903	-0.937	18.209	0.017	0.017	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.009	-0.005	21.508	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.052	-0.018	21.628	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.013	-0.012	24.314	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.019	-0.007	26.663	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.001	-0.007	22.478	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.891	-0.933	25.664	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.842	-0.910	26.826	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.011	-0.031	27.752	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.035	-0.025	28.521	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.927	0.969	31.264	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.859	0.917	33.865	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.850	0.913	31.857	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.893	-0.921	35.374	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.026	-0.012	35.790	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.021	-0.011	32.920	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.045	0.010	35.437	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.014	-0.009	36.960	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.017	-0.002	31.309	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.873	-0.909	29.989	0.025	0.025	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.044	0.015	28.623	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.031	-0.029	22.215	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.032	-0.049	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.006	0.013	17.682	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.035	-0.017	22.237	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.039	0.010	22.646	0.012	0.012	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.050	0.006	23.797	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.014	-0.020	26.683	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.775	-0.909	28.754	0.018	0.018	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.933	-0.981	30.657	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.020	0.009	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.009	0.004	29.507	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.838	0.933	31.633	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	83	CYS	0	-0.002	-0.010	32.197	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.011	0.006	29.241	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.044	-0.019	32.864	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.001	0.002	35.936	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.787	-0.866	33.000	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.043	-0.030	32.735	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.028	0.047	37.872	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.013	-0.030	40.536	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.022	-0.036	42.522	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.935	-0.966	43.444	0.008	0.008	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.032	-0.012	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.110	-0.017	38.120	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.050	0.041	34.338	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.002	-0.004	31.814	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.802	0.896	33.470	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.084	-0.056	33.072	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.006	0.018	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.739	0.847	25.531	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.042	0.019	25.935	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.028	-0.020	20.413	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.064	0.021	22.310	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.008	-0.030	18.123	0.013	0.013	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.812	-0.883	18.794	0.074	0.074	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.091	0.055	21.203	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.040	-0.023	24.060	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.013	0.020	27.286	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.888	-0.961	30.402	0.053	0.053	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.976	-0.978	32.843	0.028	0.028	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.026	0.003	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.003	-0.001	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	LYN	0	0.022	0.028	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.826	-0.906	36.421	0.020	0.020	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.080	0.028	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.089	-0.048	33.708	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.781	0.869	36.139	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.037	0.038	37.616	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.109	-0.057	39.558	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.064	-0.003	34.035	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.026	0.023	35.464	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.898	0.958	35.823	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.015	-0.011	35.203	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.017	0.026	30.022	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.873	0.946	30.227	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.044	-0.021	24.214	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.037	0.033	26.466	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.848	0.934	19.480	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.807	-0.899	21.396	0.082	0.082	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.026	-0.018	15.899	0.013	0.013	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.018	0.010	15.770	0.022	0.022	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.020	-0.028	12.328	0.045	0.045	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.040	0.034	15.059	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.021	0.011	9.526	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.004	0.001	13.250	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.011	0.021	7.940	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.013	-0.057	9.189	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.807	-0.867	8.319	-0.449	-0.449	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.045	-0.051	3.109	-0.264	0.014	0.042	-0.107	-0.213	0.000
139	A	140	GLN	0	-0.038	-0.024	3.044	-4.202	-2.847	0.072	-0.679	-0.749	-0.006
140	A	141	ILE	0	-0.024	-0.008	5.359	0.338	0.368	-0.001	0.000	-0.029	0.000
141	A	142	PHE	0	-0.001	0.012	8.735	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.012	-0.016	10.548	0.023	0.023	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.014	0.004	14.305	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.820	-0.881	17.068	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.002	0.000	19.348	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.036	0.005	21.953	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.828	-0.881	23.884	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.024	-0.011	23.158	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.003	0.021	24.900	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.012	-0.011	26.410	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.065	-0.026	27.792	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.036	-0.038	25.204	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.025	-0.017	25.758	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.054	0.063	30.972	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.055	0.016	34.008	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.075	-0.048	36.465	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.784	0.855	30.846	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.049	0.015	33.591	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.005	0.009	33.611	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.005	0.005	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.074	0.031	31.456	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.029	-0.032	28.633	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.050	0.028	28.474	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.043	0.036	25.629	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.889	0.946	24.807	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.856	-0.935	23.672	0.073	0.073	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.836	0.906	21.079	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.052	-0.036	20.521	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.007	-0.014	19.200	0.014	0.014	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.771	-0.872	19.375	0.145	0.145	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.034	-0.032	17.076	0.016	0.016	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.022	-0.001	14.685	0.031	0.031	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.049	0.033	14.326	0.062	0.062	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.001	-0.003	15.274	0.047	0.047	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.019	-0.001	8.445	0.074	0.074	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.045	-0.032	10.342	0.189	0.189	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.073	0.032	11.748	0.117	0.117	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.109	-0.049	8.252	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.039	-0.016	5.189	0.263	0.314	-0.001	-0.005	-0.045	0.000
180	A	181	GLY	0	0.031	0.024	8.419	0.082	0.082	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.851	-0.907	9.458	0.966	0.966	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.016	-0.020	12.612	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.034	-0.008	13.688	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.023	0.014	15.895	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.028	0.005	18.107	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.801	0.881	19.209	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.019	0.009	20.470	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.783	0.866	22.687	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.014	-0.023	24.715	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.923	-0.950	28.256	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.010	0.026	27.460	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.881	-0.954	28.589	0.017	0.017	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.842	-0.892	28.077	0.031	0.031	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.010	-0.013	24.735	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.010	0.017	25.480	0.008	0.008	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.063	-0.058	26.839	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.028	0.013	19.934	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.001	-0.012	22.280	0.011	0.011	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.013	0.013	23.071	0.019	0.019	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.010	0.005	24.406	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.022	0.007	18.298	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.034	-0.024	20.717	0.019	0.019	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.020	-0.003	22.314	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.787	0.900	20.768	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.003	-0.010	17.201	0.014	0.014	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.845	-0.887	19.864	0.159	0.159	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.044	-0.024	22.956	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.032	-0.038	17.493	0.014	0.014	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.863	0.950	19.635	-0.227	-0.227	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.064	-0.021	20.698	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.958	-0.963	22.117	0.123	0.123	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.830	-0.919	16.803	0.300	0.300	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.013	-0.014	19.457	0.021	0.021	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.081	-0.047	16.951	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.015	0.006	14.646	0.060	0.060	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.028	-0.016	14.370	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.950	-0.975	15.049	0.202	0.202	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.035	0.002	15.405	0.032	0.032	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.013	-0.014	13.507	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.019	0.004	12.881	0.046	0.046	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.795	0.869	9.343	-0.928	-0.928	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.924	-0.943	13.654	0.203	0.203	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.862	0.929	15.520	-0.132	-0.132	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.049	-0.033	11.727	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.006	0.027	13.628	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.014	0.005	13.563	0.024	0.024	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.032	-0.022	15.215	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.012	-0.003	16.829	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.017	-0.022	18.107	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.726	-0.823	20.734	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.844	0.872	19.735	0.058	0.058	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.012	0.001	23.868	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.084	-0.040	20.004	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.735	-0.874	22.990	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.013	0.009	24.556	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.003	0.005	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.006	-0.036	22.060	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.059	-0.019	22.676	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.009	-0.002	23.942	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.022	-0.003	26.045	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	HIS	1	0.782	0.893	25.895	0.059	0.059	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.849	-0.903	21.199	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.021	-0.024	24.539	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.026	0.006	19.542	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.035	-0.042	19.384	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.008	-0.012	13.821	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.009	-0.023	19.024	0.012	0.012	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.018	0.015	20.458	0.016	0.016	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.031	0.001	21.830	0.011	0.011	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.042	-0.062	17.929	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.804	-0.874	23.067	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.070	-0.034	25.625	0.010	0.010	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.013	-0.013	25.931	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.013	0.004	26.905	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.027	-0.002	21.541	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.927	-0.954	23.878	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.064	-0.038	21.354	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.782	-0.849	17.588	-0.175	-0.175	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.001	-0.006	20.125	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.029	-0.050	22.816	0.006	0.006	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.903	0.917	24.704	0.064	0.064	0.000	0.000	0.000	0.000
262	A	263	TYR	0	-0.013	0.005	27.912	0.002	0.002	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.891	-0.935	26.250	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	276	VAL	0	-0.081	-0.049	20.820	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	LEU	0	0.008	0.029	17.392	0.002	0.002	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.032	-0.005	17.413	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.733	-0.866	12.036	-0.326	-0.326	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.726	-0.872	7.063	-0.910	-0.910	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.699	0.837	10.840	0.238	0.238	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.763	-0.893	12.497	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	283	ASP	-1	-0.972	-0.966	12.394	-0.167	-0.167	0.000	0.000	0.000	0.000
272	A	284	LEU	0	-0.009	-0.009	13.409	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.001	-0.012	14.212	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	286	VAL	0	-0.030	-0.003	9.604	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	287	GLU	-1	-0.822	-0.900	12.603	-0.205	-0.205	0.000	0.000	0.000	0.000
276	A	288	MET	0	-0.059	-0.025	14.984	0.023	0.023	0.000	0.000	0.000	0.000
277	A	289	ARG	1	0.797	0.902	8.641	0.565	0.565	0.000	0.000	0.000	0.000
278	A	290	HIS	0	0.052	0.019	11.559	0.066	0.066	0.000	0.000	0.000	0.000
279	A	291	GLN	0	-0.041	-0.010	16.906	0.036	0.036	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.066	0.033	19.898	0.003	0.003	0.000	0.000	0.000	0.000
281	A	293	ILE	0	0.050	0.022	23.286	0.002	0.002	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.045	-0.016	25.508	0.006	0.006	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.100	-0.062	23.635	0.007	0.007	0.000	0.000	0.000	0.000
284	A	296	VAL	0	0.046	0.047	22.050	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	297	SER	0	0.037	0.014	24.346	0.002	0.002	0.000	0.000	0.000	0.000
286	A	298	GLN	0	0.029	0.010	27.420	0.002	0.002	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.031	-0.014	22.605	0.014	0.014	0.000	0.000	0.000	0.000
288	A	300	VAL	0	0.051	0.045	23.703	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.059	-0.030	25.280	0.005	0.005	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.863	0.934	26.184	0.088	0.088	0.000	0.000	0.000	0.000
291	A	303	LYS	1	0.899	0.945	18.933	0.157	0.157	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.037	0.029	25.342	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	LYS	1	0.771	0.858	27.382	0.064	0.064	0.000	0.000	0.000	0.000
294	A	306	GLN	0	-0.005	-0.009	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	307	PHE	0	0.050	0.034	25.799	0.004	0.004	0.000	0.000	0.000	0.000
296	A	308	ALA	0	-0.077	-0.044	27.965	0.005	0.005	0.000	0.000	0.000	0.000
297	A	309	ASP	-1	-0.772	-0.872	30.657	-0.052	-0.052	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.827	-0.899	25.717	-0.074	-0.074	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.812	0.932	26.428	0.070	0.070	0.000	0.000	0.000	0.000
300	A	312	ARG	1	0.870	0.924	32.545	0.050	0.050	0.000	0.000	0.000	0.000
301	A	321	GLY	0	0.018	-0.002	51.449	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	ILE	0	-0.003	0.003	50.567	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	323	LYS	1	0.966	0.985	41.762	0.037	0.037	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.763	-0.864	45.401	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	325	LEU	0	-0.047	-0.036	43.095	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	326	SER	0	0.026	-0.002	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.012	-0.011	39.071	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	328	MET	0	-0.005	-0.006	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.041	0.025	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.923	0.948	40.116	0.028	0.028	0.000	0.000	0.000	0.000
311	A	331	LYS	1	0.871	0.925	34.737	0.044	0.044	0.000	0.000	0.000	0.000
312	A	332	MET	0	0.039	0.042	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	333	PRO	0	-0.001	-0.002	35.068	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	334	GLN	0	-0.010	-0.020	28.990	0.000	0.000	0.000	0.000	0.000	0.000
315	A	335	TYR	0	0.020	0.024	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	336	GLN	0	0.041	0.001	30.487	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	337	LYS	1	0.939	0.998	28.594	0.051	0.051	0.000	0.000	0.000	0.000
318	A	338	GLU	-1	-0.785	-0.885	24.714	-0.090	-0.090	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.036	-0.006	26.475	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	340	SER	0	-0.008	-0.025	28.271	0.000	0.000	0.000	0.000	0.000	0.000
321	A	341	LYS	1	0.757	0.870	22.449	0.090	0.090	0.000	0.000	0.000	0.000
322	A	342	TYR	0	0.038	0.008	20.854	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	343	SER	0	0.006	0.007	24.687	0.000	0.000	0.000	0.000	0.000	0.000
324	A	344	THR	0	0.065	0.022	23.700	0.002	0.002	0.000	0.000	0.000	0.000
325	A	345	HIS	0	0.032	0.027	18.806	0.002	0.002	0.000	0.000	0.000	0.000
326	A	346	LEU	0	-0.027	-0.018	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	347	HIS	0	0.020	0.015	26.862	0.007	0.007	0.000	0.000	0.000	0.000
328	A	348	LEU	0	0.021	0.032	21.945	0.003	0.003	0.000	0.000	0.000	0.000
329	A	349	ALA	0	0.005	-0.014	25.145	0.002	0.002	0.000	0.000	0.000	0.000
330	A	350	GLU	-1	-0.963	-0.988	26.553	-0.068	-0.068	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.823	-0.878	28.682	-0.069	-0.069	0.000	0.000	0.000	0.000
332	A	352	CYS	0	-0.069	-0.036	26.130	0.002	0.002	0.000	0.000	0.000	0.000
333	A	353	MET	0	0.004	-0.002	28.843	0.003	0.003	0.000	0.000	0.000	0.000
334	A	354	LYS	1	0.913	0.966	31.407	0.057	0.057	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.024	0.004	31.331	0.007	0.007	0.000	0.000	0.000	0.000
336	A	356	TYR	0	0.034	-0.007	30.612	0.004	0.004	0.000	0.000	0.000	0.000
337	A	357	GLN	0	-0.033	-0.031	33.145	0.006	0.006	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.046	0.015	36.127	0.005	0.005	0.000	0.000	0.000	0.000
339	A	359	HIS	0	-0.054	-0.053	34.076	0.004	0.004	0.000	0.000	0.000	0.000
340	A	360	VAL	0	0.041	0.044	30.525	0.001	0.001	0.000	0.000	0.000	0.000
341	A	361	ASP	-1	-0.754	-0.881	33.898	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	362	LYS	1	0.838	0.902	35.122	0.039	0.039	0.000	0.000	0.000	0.000
343	A	363	LEU	0	-0.011	0.004	34.004	0.002	0.002	0.000	0.000	0.000	0.000
344	A	364	CYS	0	0.015	0.018	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	365	LYS	1	0.874	0.961	32.816	0.047	0.047	0.000	0.000	0.000	0.000
346	A	366	VAL	0	0.001	0.007	35.597	0.001	0.001	0.000	0.000	0.000	0.000
347	A	367	GLU	-1	-0.793	-0.886	30.497	-0.061	-0.061	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.030	0.011	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.784	-0.869	32.109	-0.043	-0.043	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.097	-0.046	34.270	0.003	0.003	0.000	0.000	0.000	0.000
351	A	371	ALA	0	-0.015	-0.007	29.209	0.002	0.002	0.000	0.000	0.000	0.000
352	A	372	MET	0	-0.017	0.017	29.335	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	373	GLY	0	-0.039	-0.006	31.963	0.003	0.003	0.000	0.000	0.000	0.000
354	A	374	THR	0	-0.013	-0.035	34.822	0.003	0.003	0.000	0.000	0.000	0.000
355	A	375	ASP	-1	-0.790	-0.902	35.506	-0.039	-0.039	0.000	0.000	0.000	0.000
356	A	376	ALA	0	-0.068	-0.052	35.117	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	377	ASP	-1	-0.936	-0.957	36.027	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	378	GLY	0	-0.021	0.001	36.364	0.001	0.001	0.000	0.000	0.000	0.000
359	A	379	GLU	-1	-0.924	-0.953	37.374	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	380	LYS	1	0.928	0.982	36.764	0.027	0.027	0.000	0.000	0.000	0.000
361	A	381	ILE	0	-0.010	0.015	37.832	0.001	0.001	0.000	0.000	0.000	0.000
362	A	382	ARG	1	0.801	0.871	40.993	0.032	0.032	0.000	0.000	0.000	0.000
363	A	383	ASP	-1	-0.917	-0.953	44.186	-0.024	-0.024	0.000	0.000	0.000	0.000
364	A	384	HIS	0	0.033	-0.002	40.244	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	MET	0	0.013	-0.002	43.077	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	386	ARG	1	0.928	0.979	45.520	0.025	0.025	0.000	0.000	0.000	0.000
367	A	387	ASN	0	0.031	0.002	41.261	0.001	0.001	0.000	0.000	0.000	0.000
368	A	388	ILE	0	0.006	0.013	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.047	0.020	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	390	PRO	0	-0.011	-0.001	44.627	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	ILE	0	0.006	0.007	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	392	LEU	0	0.003	-0.009	40.888	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	LEU	0	-0.043	-0.016	43.462	0.001	0.001	0.000	0.000	0.000	0.000
374	A	394	ASP	-1	-0.851	-0.925	43.196	-0.034	-0.034	0.000	0.000	0.000	0.000
375	A	395	GLN	0	-0.012	-0.026	43.819	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	396	LYS	1	0.887	0.953	40.784	0.040	0.040	0.000	0.000	0.000	0.000
377	A	397	ILE	0	-0.064	-0.014	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	398	SER	0	0.028	0.015	35.865	0.003	0.003	0.000	0.000	0.000	0.000
379	A	399	ALA	0	0.068	0.003	38.329	0.000	0.000	0.000	0.000	0.000	0.000
380	A	400	TYR	0	0.008	-0.020	32.619	0.000	0.000	0.000	0.000	0.000	0.000
381	A	401	ASP	-1	-0.787	-0.897	33.257	-0.054	-0.054	0.000	0.000	0.000	0.000
382	A	402	LYS	1	0.807	0.904	35.090	0.032	0.032	0.000	0.000	0.000	0.000
383	A	403	ILE	0	-0.011	0.008	34.163	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	ARG	1	0.819	0.888	27.854	0.069	0.069	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.000	0.008	33.352	0.000	0.000	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.027	-0.018	35.822	0.002	0.002	0.000	0.000	0.000	0.000
387	A	407	LEU	0	0.039	0.014	32.279	0.002	0.002	0.000	0.000	0.000	0.000
388	A	408	LEU	0	0.020	0.027	29.819	0.002	0.002	0.000	0.000	0.000	0.000
389	A	409	TYR	0	-0.019	-0.006	33.825	0.002	0.002	0.000	0.000	0.000	0.000
390	A	410	ILE	0	-0.061	-0.018	36.839	0.002	0.002	0.000	0.000	0.000	0.000
391	A	411	ILE	0	0.065	0.019	30.870	0.002	0.002	0.000	0.000	0.000	0.000
392	A	412	HIS	0	-0.026	0.000	34.822	0.003	0.003	0.000	0.000	0.000	0.000
393	A	413	LYS	1	0.865	0.932	36.045	0.024	0.024	0.000	0.000	0.000	0.000
394	A	414	GLY	0	-0.035	0.000	37.167	0.002	0.002	0.000	0.000	0.000	0.000
395	A	415	GLY	0	-0.014	0.013	38.198	0.002	0.002	0.000	0.000	0.000	0.000
396	A	416	ILE	0	-0.076	-0.047	40.093	0.000	0.000	0.000	0.000	0.000	0.000
397	A	417	SER	0	0.033	0.027	43.064	0.001	0.001	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.820	-0.946	45.057	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.849	-0.914	47.119	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	420	ASN	0	-0.014	-0.026	46.374	0.000	0.000	0.000	0.000	0.000	0.000
401	A	421	LEU	0	0.037	0.043	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.012	0.000	44.617	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.827	0.907	47.536	0.014	0.014	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.022	-0.016	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	425	VAL	0	0.020	0.002	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	426	GLN	0	-0.027	-0.012	44.751	0.000	0.000	0.000	0.000	0.000	0.000
407	A	427	HIS	0	-0.036	-0.020	46.520	0.000	0.000	0.000	0.000	0.000	0.000
408	A	428	ALA	0	0.006	0.012	42.349	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	429	HIS	0	-0.092	-0.038	44.133	0.000	0.000	0.000	0.000	0.000	0.000
410	A	430	ILE	0	-0.016	0.001	40.250	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	431	PRO	0	0.036	0.018	41.771	0.002	0.002	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.026	-0.001	43.233	0.000	0.000	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.913	-0.953	41.204	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	434	GLU	-1	-0.773	-0.884	37.692	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	435	LYS	1	0.825	0.927	38.700	0.015	0.015	0.000	0.000	0.000	0.000
416	A	436	TRP	0	0.049	0.002	39.837	0.000	0.000	0.000	0.000	0.000	0.000
417	A	437	ILE	0	0.036	0.046	33.645	0.001	0.001	0.000	0.000	0.000	0.000
418	A	438	ILE	0	-0.039	-0.021	35.161	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	439	ASN	0	0.022	-0.002	36.399	0.000	0.000	0.000	0.000	0.000	0.000
420	A	440	ASP	-1	-0.707	-0.849	34.995	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	441	MET	0	-0.006	0.015	28.386	0.001	0.001	0.000	0.000	0.000	0.000
422	A	442	GLN	0	0.021	-0.010	32.669	0.000	0.000	0.000	0.000	0.000	0.000
423	A	443	ASN	0	-0.097	-0.049	33.324	0.004	0.004	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.009	-0.007	27.528	0.002	0.002	0.000	0.000	0.000	0.000
425	A	445	GLY	0	-0.001	0.002	29.861	0.001	0.001	0.000	0.000	0.000	0.000
426	A	446	VAL	0	-0.023	-0.002	30.485	0.000	0.000	0.000	0.000	0.000	0.000
427	A	447	PRO	0	-0.041	-0.016	33.086	0.001	0.001	0.000	0.000	0.000	0.000
428	A	448	ILE	0	0.022	-0.002	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	449	ILE	0	-0.032	-0.007	38.404	0.000	0.000	0.000	0.000	0.000	0.000
430	A	450	GLN	0	-0.043	-0.041	41.923	0.001	0.001	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.889	-0.925	43.075	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	452	GLY	0	0.002	0.000	43.420	0.001	0.001	0.000	0.000	0.000	0.000
433	A	453	GLY	0	-0.039	-0.025	44.491	0.001	0.001	0.000	0.000	0.000	0.000
434	A	454	ARG	1	0.956	1.000	37.564	0.008	0.008	0.000	0.000	0.000	0.000
435	A	455	ARG	1	0.926	0.951	40.714	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	456	LYS	1	0.970	0.969	39.280	0.009	0.009	0.000	0.000	0.000	0.000
437	A	457	ILE	0	0.040	0.031	33.840	0.001	0.001	0.000	0.000	0.000	0.000
438	A	458	PRO	0	-0.010	0.015	32.425	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	459	GLN	0	0.057	0.043	31.364	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	460	PRO	0	-0.001	-0.008	27.333	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	461	TYR	0	0.047	-0.001	26.339	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	462	HIS	0	-0.014	-0.016	27.543	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	463	THR	0	0.036	0.000	28.941	0.003	0.003	0.000	0.000	0.000	0.000
444	A	464	HIS	0	-0.057	-0.023	30.456	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.082	-0.040	31.174	0.004	0.004	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.733	0.868	23.828	0.063	0.063	0.000	0.000	0.000	0.000
447	A	467	LYS	1	0.845	0.918	21.630	0.065	0.065	0.000	0.000	0.000	0.000
448	A	468	GLU	-1	-0.918	-0.961	28.206	-0.040	-0.040	0.000	0.000	0.000	0.000
449	A	469	ARG	1	0.747	0.828	20.963	0.083	0.083	0.000	0.000	0.000	0.000
450	A	470	GLN	0	0.022	0.025	25.479	0.004	0.004	0.000	0.000	0.000	0.000
451	A	471	ALA	0	-0.006	-0.008	29.389	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	472	ASP	-1	-0.890	-0.941	30.784	-0.051	-0.051	0.000	0.000	0.000	0.000
453	A	473	HIS	0	-0.001	-0.008	27.840	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	474	THR	0	-0.031	-0.016	26.766	0.004	0.004	0.000	0.000	0.000	0.000
455	A	475	TYR	0	0.004	-0.014	25.689	0.001	0.001	0.000	0.000	0.000	0.000
456	A	476	GLN	0	0.082	0.041	29.872	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	477	MET	0	-0.059	-0.025	30.707	0.002	0.002	0.000	0.000	0.000	0.000
458	A	478	SER	0	-0.058	-0.040	25.596	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	479	ARG	1	0.877	0.932	26.750	0.049	0.049	0.000	0.000	0.000	0.000
460	A	480	TRP	0	-0.041	-0.039	23.804	0.003	0.003	0.000	0.000	0.000	0.000
461	A	481	THR	0	-0.018	-0.003	21.263	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	482	PRO	0	0.029	0.019	19.232	0.011	0.011	0.000	0.000	0.000	0.000
463	A	483	TYR	0	0.059	0.029	21.194	0.001	0.001	0.000	0.000	0.000	0.000
464	A	484	MET	0	0.008	-0.002	16.117	0.008	0.008	0.000	0.000	0.000	0.000
465	A	485	LYS	1	0.867	0.926	16.990	0.166	0.166	0.000	0.000	0.000	0.000
466	A	486	ASP	-1	-0.793	-0.867	18.062	-0.064	-0.064	0.000	0.000	0.000	0.000
467	A	487	ILE	0	-0.001	0.004	17.900	0.008	0.008	0.000	0.000	0.000	0.000
468	A	488	MET	0	-0.064	-0.015	12.357	0.001	0.001	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.741	-0.849	15.910	-0.094	-0.094	0.000	0.000	0.000	0.000
470	A	490	ALA	0	0.014	0.013	17.815	0.009	0.009	0.000	0.000	0.000	0.000
471	A	491	ALA	0	-0.015	-0.009	16.503	0.011	0.011	0.000	0.000	0.000	0.000
472	A	492	VAL	0	0.000	0.010	13.484	0.018	0.018	0.000	0.000	0.000	0.000
473	A	493	GLU	-1	-0.926	-0.938	16.179	-0.033	-0.033	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.921	-0.962	19.251	0.064	0.064	0.000	0.000	0.000	0.000
475	A	495	LYS	1	0.821	0.884	21.205	0.018	0.018	0.000	0.000	0.000	0.000
476	A	496	LEU	0	-0.050	-0.004	19.459	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	497	ASP	-1	-0.798	-0.908	22.686	0.020	0.020	0.000	0.000	0.000	0.000
478	A	498	THR	0	0.053	0.014	24.935	0.000	0.000	0.000	0.000	0.000	0.000
479	A	499	ARG	1	0.881	0.945	26.629	-0.014	-0.014	0.000	0.000	0.000	0.000
480	A	500	HIS	0	-0.025	-0.012	26.921	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	501	TYR	0	-0.013	-0.015	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	502	PRO	0	0.017	0.029	23.670	0.007	0.007	0.000	0.000	0.000	0.000
483	A	503	PHE	0	0.038	0.022	20.269	0.003	0.003	0.000	0.000	0.000	0.000
484	A	504	LEU	0	-0.044	-0.020	23.223	-0.008	-0.008	0.000	0.000	0.000	0.000
485	A	505	ASN	0	-0.012	-0.008	23.599	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	506	GLY	0	-0.039	-0.013	26.939	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	507	GLY	0	-0.013	-0.006	26.517	0.007	0.007	0.000	0.000	0.000	0.000
488	A	508	GLY	0	0.006	0.004	23.012	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	534	LYS	1	0.930	0.953	7.696	-0.182	-0.182	0.000	0.000	0.000	0.000
490	A	535	SER	0	0.016	-0.004	8.361	-0.034	-0.034	0.000	0.000	0.000	0.000
491	A	536	GLY	0	0.007	0.051	8.089	0.028	0.028	0.000	0.000	0.000	0.000
492	A	537	PRO	0	0.063	0.011	9.432	-0.093	-0.093	0.000	0.000	0.000	0.000
493	A	538	ARG	1	0.815	0.906	3.839	-2.569	-2.410	0.000	-0.026	-0.133	0.000
494	A	539	LEU	0	-0.018	-0.004	9.520	-0.034	-0.034	0.000	0.000	0.000	0.000
495	A	540	ILE	0	-0.008	-0.007	8.636	-0.034	-0.034	0.000	0.000	0.000	0.000
496	A	541	ILE	0	0.010	0.003	11.159	-0.023	-0.023	0.000	0.000	0.000	0.000
497	A	542	PHE	0	0.035	0.019	12.980	-0.019	-0.019	0.000	0.000	0.000	0.000
498	A	543	VAL	0	0.005	0.010	15.415	0.000	0.000	0.000	0.000	0.000	0.000
499	A	544	VAL	0	0.016	0.036	18.346	-0.008	-0.008	0.000	0.000	0.000	0.000
500	A	545	GLY	0	0.036	-0.018	21.049	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	546	GLY	0	0.018	0.003	19.301	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	547	ILE	0	0.010	0.011	13.538	0.005	0.005	0.000	0.000	0.000	0.000
503	A	548	SER	0	0.032	0.014	17.803	-0.009	-0.009	0.000	0.000	0.000	0.000
504	A	549	TYR	0	0.104	0.009	16.015	-0.009	-0.009	0.000	0.000	0.000	0.000
505	A	550	SER	0	-0.014	0.004	16.229	-0.027	-0.027	0.000	0.000	0.000	0.000
506	A	551	GLU	-1	-0.770	-0.854	16.191	-0.103	-0.103	0.000	0.000	0.000	0.000
507	A	552	MET	0	0.011	0.018	12.341	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	553	ARG	1	0.805	0.880	11.833	0.113	0.113	0.000	0.000	0.000	0.000
509	A	554	SER	0	-0.031	-0.032	13.253	-0.024	-0.024	0.000	0.000	0.000	0.000
510	A	555	ALA	0	0.034	0.024	9.507	0.010	0.010	0.000	0.000	0.000	0.000
511	A	556	TYR	0	0.005	-0.025	7.222	-0.109	-0.109	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.857	-0.904	10.198	-0.199	-0.199	0.000	0.000	0.000	0.000
513	A	558	VAL	0	0.006	0.000	12.854	0.017	0.017	0.000	0.000	0.000	0.000
514	A	559	THR	0	0.032	0.027	6.690	0.035	0.035	0.000	0.000	0.000	0.000
515	A	560	GLN	0	-0.112	-0.055	10.160	-0.022	-0.022	0.000	0.000	0.000	0.000
516	A	561	THR	0	-0.063	-0.053	11.381	0.055	0.055	0.000	0.000	0.000	0.000
517	A	562	ALA	0	-0.004	0.028	14.764	0.028	0.028	0.000	0.000	0.000	0.000
518	A	563	LYS	1	0.963	0.977	11.684	0.262	0.262	0.000	0.000	0.000	0.000
519	A	564	ASN	0	-0.021	-0.030	13.013	0.038	0.038	0.000	0.000	0.000	0.000
520	A	565	ASN	0	-0.065	-0.039	9.370	-0.024	-0.024	0.000	0.000	0.000	0.000
521	A	566	TRP	0	0.011	0.020	9.487	0.046	0.046	0.000	0.000	0.000	0.000
522	A	567	GLU	-1	-0.855	-0.919	3.284	-0.170	1.166	0.127	-0.751	-0.712	-0.006
523	A	568	VAL	0	-0.001	-0.002	7.448	0.264	0.264	0.000	0.000	0.000	0.000
524	A	569	ILE	0	-0.032	-0.003	4.817	-0.207	-0.207	0.000	0.000	0.000	0.000
525	A	570	LEU	0	-0.013	0.002	7.523	0.095	0.095	0.000	0.000	0.000	0.000
526	A	571	GLY	0	0.053	0.008	10.317	-0.049	-0.049	0.000	0.000	0.000	0.000
527	A	572	SER	0	-0.059	-0.041	12.406	0.006	0.006	0.000	0.000	0.000	0.000
528	A	573	THR	0	0.041	0.008	16.051	0.005	0.005	0.000	0.000	0.000	0.000
529	A	574	HIS	0	-0.043	-0.011	18.267	0.004	0.004	0.000	0.000	0.000	0.000
530	A	575	ILE	0	0.056	0.025	14.271	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.062	-0.008	18.232	0.010	0.010	0.000	0.000	0.000	0.000
532	A	577	THR	0	0.014	0.001	20.741	-0.014	-0.014	0.000	0.000	0.000	0.000
533	A	578	PRO	0	0.022	0.030	23.526	0.008	0.008	0.000	0.000	0.000	0.000
534	A	579	GLU	-1	-0.790	-0.896	26.386	-0.048	-0.048	0.000	0.000	0.000	0.000
535	A	580	GLY	0	-0.029	-0.014	25.550	0.005	0.005	0.000	0.000	0.000	0.000
536	A	581	LEU	0	0.025	0.017	25.279	0.005	0.005	0.000	0.000	0.000	0.000
537	A	582	LEU	0	-0.013	-0.006	26.883	0.006	0.006	0.000	0.000	0.000	0.000
538	A	583	ARG	1	0.860	0.897	28.013	0.058	0.058	0.000	0.000	0.000	0.000
539	A	584	ASP	-1	-0.830	-0.893	25.798	-0.035	-0.035	0.000	0.000	0.000	0.000
540	A	585	LEU	0	-0.017	-0.014	29.282	0.004	0.004	0.000	0.000	0.000	0.000
541	A	586	ARG	1	0.793	0.883	31.861	0.028	0.028	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.811	0.888	28.304	0.035	0.035	0.000	0.000	0.000	0.000
543	A	588	ILE	0	-0.073	-0.015	32.558	0.003	0.003	0.000	0.000	0.000	0.000
544	A	589	SER	0	-0.037	-0.046	35.137	0.003	0.003	0.000	0.000	0.000	0.000
545	A	590	ASN	0	-0.058	-0.014	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	591	PRO	0	0.025	0.032	38.516	-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:2:ALA)