FMO DATABASE

FMODB ID: 4J27N

Calculation Name: 3GQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q56403

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	578
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11846406.252281
FMO2-HF: Nuclear repulsion	11623721.608382
FMO2-HF: Total energy	-222684.643899
FMO2-MP2: Total energy	-223335.779961

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:1:MET)

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

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.
-6.102	-0.55	6.106	-5.205	-6.453	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.015

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	3	GLN	0	0.039	-0.002	3.828	-0.057	1.694	-0.023	-0.746	-0.982	0.002
4	A	4	GLY	0	0.034	0.027	6.670	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.020	-0.010	9.707	0.031	0.031	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.008	0.011	12.788	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.020	-0.015	15.284	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.944	0.960	17.851	-0.302	-0.302	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.056	0.025	18.517	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.054	-0.026	20.684	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.079	0.045	22.633	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.014	0.034	20.403	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.023	18.661	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.048	0.014	14.612	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.050	0.005	15.702	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.030	0.019	11.132	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.998	0.996	13.148	-0.176	-0.176	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.000	0.000	11.938	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.011	0.003	6.068	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	-0.002	8.979	0.183	0.183	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.003	-0.005	7.517	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	-0.001	6.407	0.598	0.598	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.842	0.886	6.931	-2.317	-2.317	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.030	-0.014	9.314	0.136	0.136	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.000	-0.003	12.125	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.776	-0.842	6.659	2.907	2.907	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.002	-0.024	8.268	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.075	-0.047	6.851	0.873	0.873	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.877	0.931	4.716	-3.303	-3.206	-0.001	-0.014	-0.082	0.000
30	A	30	VAL	0	-0.015	-0.028	9.143	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.036	0.018	11.978	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.976	-1.005	12.964	0.367	0.367	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.862	-0.902	14.677	0.368	0.368	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.027	0.005	11.802	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.020	-0.002	12.208	0.081	0.081	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.042	0.031	11.170	0.158	0.158	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.020	0.001	11.358	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.856	-0.884	11.069	0.933	0.933	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.019	0.010	8.138	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.003	-0.012	12.278	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.903	0.954	15.006	-0.451	-0.451	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.004	0.004	11.182	0.081	0.081	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.951	-0.972	15.311	0.232	0.232	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.042	0.021	17.201	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.956	-0.966	14.463	0.256	0.256	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.065	-0.054	13.986	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.039	0.019	11.252	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.016	-0.003	13.224	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.010	-0.004	11.223	0.069	0.069	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.009	0.004	14.030	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.006	-0.022	14.926	0.062	0.062	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.085	-0.081	15.969	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.830	-0.922	16.322	0.452	0.452	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.826	-0.902	19.756	0.290	0.290	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.006	-0.022	18.214	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.081	-0.050	20.573	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.035	0.007	23.325	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	0.004	16.577	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.904	0.951	19.693	-0.227	-0.227	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.005	-0.023	18.806	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.035	-0.023	17.401	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.795	-0.875	15.310	0.355	0.355	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.049	0.012	10.345	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.008	0.004	8.811	0.061	0.061	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.007	0.001	4.638	-0.195	-0.095	-0.001	-0.021	-0.078	0.000
66	A	66	SER	0	-0.021	0.001	3.231	-0.173	0.393	0.036	-0.195	-0.407	0.000
67	A	67	THR	0	0.008	-0.019	2.132	-1.757	0.226	5.815	-3.909	-3.889	-0.031
68	A	68	GLY	0	-0.023	-0.009	3.001	-1.302	-0.411	0.273	-0.284	-0.880	-0.002
69	A	69	LEU	0	-0.004	0.004	3.850	-1.930	-1.766	0.007	-0.036	-0.135	0.000
70	A	70	PRO	0	0.029	0.029	7.325	0.173	0.173	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.022	0.015	10.579	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.044	-0.027	10.662	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.009	0.007	12.684	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.825	-0.924	11.883	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.013	14.598	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.090	0.015	17.605	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.030	-0.003	19.337	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.015	-0.029	20.369	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.063	0.004	20.302	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.027	0.018	22.841	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.042	-0.014	26.390	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.014	0.030	24.461	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.014	0.000	24.862	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.047	-0.026	19.067	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.770	-0.864	19.581	0.279	0.279	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.019	-0.038	21.082	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.071	-0.040	15.749	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.013	0.019	16.084	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.926	0.952	15.714	-0.352	-0.352	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.006	0.012	17.708	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.034	-0.007	20.795	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.908	-0.947	23.492	0.093	0.093	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.877	0.921	20.521	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.003	0.007	19.173	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.996	1.012	22.303	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.875	-0.924	24.675	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.952	17.310	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.024	-0.022	22.288	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.051	-0.014	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.049	-0.040	28.107	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.010	0.003	28.649	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.016	-0.003	22.692	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.018	0.005	21.546	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.718	0.821	20.050	-0.318	-0.318	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.047	0.007	16.139	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.059	-0.008	16.106	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.005	-0.008	11.096	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.063	-0.026	14.359	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.023	0.004	10.466	0.059	0.059	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.005	0.019	14.259	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.036	0.005	15.588	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.848	-0.934	16.357	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.770	0.851	11.708	0.063	0.063	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.925	-0.954	17.382	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.825	0.921	20.749	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.875	0.930	22.163	0.073	0.073	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.039	0.001	21.586	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.022	0.012	25.434	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.002	-0.004	24.434	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.019	-0.009	27.004	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.009	0.007	27.625	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.068	-0.046	28.329	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.012	0.014	25.821	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.904	0.945	29.151	0.074	0.074	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.039	0.001	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.051	-0.018	28.575	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.820	-0.896	28.614	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.846	-0.907	27.341	-0.139	-0.139	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.011	-0.011	22.921	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.915	0.918	24.052	0.063	0.063	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.063	0.022	21.561	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.025	-0.028	22.056	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.011	0.045	23.934	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.028	0.011	24.699	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.008	0.005	20.987	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.030	-0.014	25.462	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.013	-0.002	26.730	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.001	0.000	24.328	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.026	0.008	27.548	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.784	-0.907	24.881	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.054	-0.037	28.232	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.025	0.025	32.020	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.017	0.011	30.559	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.021	-0.008	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.018	0.005	23.244	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.829	0.902	26.568	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.023	-0.006	20.937	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.010	0.008	21.518	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.042	-0.004	20.057	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.040	0.027	15.637	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.013	0.003	17.992	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.892	-0.951	16.518	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.006	0.012	15.699	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.892	0.926	18.358	0.152	0.152	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.003	0.016	20.717	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.772	0.869	23.097	0.153	0.153	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.007	23.777	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.826	0.937	21.536	0.276	0.276	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.848	-0.941	22.151	-0.231	-0.231	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.008	-0.010	24.076	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.876	0.945	20.679	0.214	0.214	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.028	0.022	25.683	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.049	0.014	28.256	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.006	0.002	28.820	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.951	-0.977	27.099	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.080	-0.036	21.948	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.049	0.029	18.288	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.031	-0.006	15.730	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.771	-0.867	12.120	-0.331	-0.331	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.848	-0.927	15.061	-0.208	-0.208	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.008	0.007	15.567	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.007	0.013	18.079	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.006	0.008	20.239	0.019	0.019	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.008	0.019	18.534	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.025	0.006	19.039	0.030	0.030	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.891	-0.956	20.768	-0.198	-0.198	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.935	-0.947	16.962	-0.388	-0.388	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.013	0.003	17.455	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.054	-0.046	14.974	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.919	-0.954	13.900	-0.421	-0.421	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.044	-0.034	14.871	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.837	0.909	12.024	0.445	0.445	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.061	-0.013	17.089	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.011	-0.026	11.277	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.035	0.023	13.530	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.023	0.011	9.366	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.022	-0.014	12.519	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.013	0.011	13.130	0.039	0.039	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.057	0.020	14.623	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.824	0.903	17.443	-0.428	-0.428	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.821	0.922	16.303	-0.114	-0.114	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.032	0.017	19.692	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.792	0.903	18.081	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.004	0.004	20.912	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.004	0.010	23.977	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.066	-0.027	27.335	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.964	0.965	29.901	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.832	0.923	29.893	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.055	-0.037	33.717	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.855	-0.916	37.105	0.031	0.031	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.007	-0.009	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.039	-0.028	41.425	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.020	-0.024	41.397	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.042	0.043	42.758	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.015	-0.012	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.056	-0.027	41.656	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.006	-0.012	42.297	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.002	0.007	43.404	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.072	-0.020	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.904	0.917	48.158	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.009	0.002	49.327	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.019	-0.008	44.134	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.747	-0.853	46.041	0.036	0.036	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.067	-0.050	48.168	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.031	-0.013	51.137	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.037	-0.012	47.534	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.073	0.056	45.720	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.017	-0.018	40.316	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.050	0.036	40.732	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.055	-0.006	37.132	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.013	-0.014	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.029	-0.014	35.383	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.025	-0.009	34.155	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.011	-0.002	37.012	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.005	0.017	37.801	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.012	0.003	39.316	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.027	0.011	40.244	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.019	-0.010	41.270	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.011	0.026	42.113	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.047	-0.009	44.446	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.008	0.008	46.074	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.044	0.004	46.866	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.010	0.010	46.247	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.782	0.911	38.079	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.137	0.050	40.199	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.047	0.041	41.265	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.015	-0.010	43.234	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.027	-0.037	37.205	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.051	-0.046	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.001	-0.030	39.855	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.013	0.028	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.002	0.015	36.000	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.908	0.955	37.636	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.003	-0.021	40.224	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.027	0.019	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.044	0.003	39.707	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.017	-0.019	34.870	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.888	-0.944	33.150	0.018	0.018	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.044	-0.019	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.006	0.008	31.351	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.028	0.001	25.723	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.004	-0.005	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.013	0.010	25.583	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.056	0.029	27.885	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.048	-0.021	26.533	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.004	0.015	28.598	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.736	-0.882	30.322	0.114	0.114	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.794	0.852	32.894	-0.091	-0.091	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.032	0.008	33.357	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.019	0.001	34.408	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.720	-0.808	36.198	0.095	0.095	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.027	0.005	30.376	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.003	-0.017	33.586	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.916	-0.958	34.802	0.073	0.073	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.044	-0.019	32.918	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.082	-0.049	29.821	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.011	-0.004	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.856	-0.909	36.629	0.059	0.059	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.029	-0.008	34.296	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.085	-0.051	33.630	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.908	-0.943	36.074	0.040	0.040	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.098	-0.027	37.441	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.006	-0.021	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.795	-0.891	38.110	0.027	0.027	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.027	0.005	40.184	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.880	0.948	37.248	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.062	-0.058	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.009	0.020	41.513	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.012	-0.004	39.572	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.020	0.000	35.781	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.044	0.031	35.472	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.025	0.021	31.158	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	HIS	1	0.803	0.891	31.018	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.853	0.924	30.764	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.013	0.004	30.186	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.024	0.005	23.516	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.011	26.812	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.044	-0.011	22.870	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.090	0.039	25.324	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.036	-0.049	23.505	0.031	0.031	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.044	0.026	27.255	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.031	-0.022	28.836	0.010	0.010	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.007	-0.001	29.731	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.018	0.016	23.785	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.036	-0.002	21.634	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	-0.001	23.690	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.042	0.015	19.303	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.017	0.021	20.555	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.889	0.943	21.515	-0.241	-0.241	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.819	-0.883	22.499	0.298	0.298	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.064	0.024	19.344	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.014	-0.014	21.305	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.045	0.020	23.549	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.035	-0.014	21.095	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.017	-0.001	17.795	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.029	0.015	20.345	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.029	0.016	23.390	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.033	-0.020	18.103	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.013	0.001	19.748	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.007	-0.006	22.033	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.757	-0.883	23.151	0.099	0.099	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.056	-0.041	20.907	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.041	0.001	23.032	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.815	0.888	24.978	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.810	-0.892	23.739	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.027	0.000	23.999	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.032	-0.016	27.711	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.016	0.015	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.010	-0.009	31.866	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.023	-0.015	28.345	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.027	0.016	31.679	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.012	-0.002	27.683	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	MET	0	-0.011	0.000	31.247	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.022	0.009	29.966	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.821	-0.886	31.499	0.092	0.092	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.008	-0.012	32.861	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.010	-0.021	32.254	0.015	0.015	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.004	-0.025	32.966	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.821	0.917	32.674	-0.115	-0.115	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.027	-0.003	25.575	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.021	0.003	29.381	0.015	0.015	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.868	-0.909	31.379	0.171	0.171	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.012	0.002	26.913	0.009	0.009	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.059	-0.026	26.014	0.019	0.019	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.831	0.896	27.860	-0.149	-0.149	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.824	-0.921	27.283	0.248	0.248	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.010	-0.003	22.519	0.012	0.012	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.030	-0.030	25.166	0.004	0.004	0.000	0.000	0.000	0.000
339	A	339	SER	0	0.052	0.017	27.011	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.860	0.947	21.140	-0.344	-0.344	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.156	-0.079	20.555	0.018	0.018	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.975	-1.017	24.174	0.223	0.223	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.866	-0.871	26.218	0.244	0.244	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.039	-0.023	28.825	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.013	-0.018	32.579	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.026	-0.004	34.331	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.985	-0.992	35.902	0.102	0.102	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.905	-0.957	38.927	0.098	0.098	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.017	-0.014	37.040	0.004	0.004	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.026	-0.043	33.178	0.008	0.008	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.047	0.049	29.436	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.045	0.009	31.024	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.099	-0.072	26.176	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.006	0.000	30.145	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.044	0.021	31.856	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.049	0.012	29.518	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.910	0.971	24.129	-0.257	-0.257	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.007	0.006	28.552	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.024	0.021	30.861	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.023	-0.006	25.561	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.025	-0.016	26.439	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	TYR	0	0.041	0.002	27.774	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.913	-0.959	30.580	0.080	0.080	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.691	0.831	20.989	-0.179	-0.179	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.004	0.020	28.433	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.036	0.026	31.148	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.858	0.928	32.312	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.050	-0.034	29.625	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.026	0.029	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.009	-0.005	28.017	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.019	-0.030	23.333	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.024	0.021	27.356	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.078	-0.030	28.679	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.846	-0.915	31.391	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.841	-0.919	32.872	0.020	0.020	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.051	0.032	31.736	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.061	-0.033	32.201	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.032	0.016	28.085	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.014	0.020	31.541	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.040	-0.021	29.919	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.006	-0.010	33.822	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.009	0.021	34.466	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.012	-0.014	35.294	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.006	-0.016	36.200	0.008	0.008	0.000	0.000	0.000	0.000
385	A	385	SER	0	0.014	0.011	37.777	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.068	0.054	39.368	0.004	0.004	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.015	-0.023	41.271	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.004	0.018	44.119	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	GLY	0	-0.076	-0.042	45.611	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.831	-0.907	44.554	0.087	0.087	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.051	-0.022	44.499	0.004	0.004	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.030	-0.033	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.769	-0.858	38.419	0.119	0.119	0.000	0.000	0.000	0.000
394	A	394	PRO	0	0.052	0.021	38.094	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	VAL	0	-0.007	0.001	35.519	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	THR	0	0.015	0.006	37.817	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLN	0	-0.010	-0.011	40.539	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.014	-0.012	36.166	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	THR	0	0.008	-0.010	36.679	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.007	0.009	37.707	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.839	0.947	37.747	-0.102	-0.102	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.061	-0.046	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.027	0.003	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.034	0.016	39.090	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.015	0.004	41.577	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	406	PHE	0	0.013	0.004	41.961	0.005	0.005	0.000	0.000	0.000	0.000
407	A	407	TRP	0	0.000	-0.029	40.586	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.891	0.932	44.722	-0.054	-0.054	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.019	0.008	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.800	-0.919	47.351	0.055	0.055	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.015	0.013	49.756	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	SER	0	-0.021	0.002	51.162	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.035	-0.015	52.687	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	ALA	0	0.068	0.034	51.159	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	PHE	0	-0.037	0.003	53.273	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.925	0.958	56.098	-0.040	-0.040	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.903	0.954	55.893	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	418	HIS	0	0.020	0.027	54.078	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.031	-0.006	49.530	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.114	0.045	47.816	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	ALA	0	-0.003	0.003	49.750	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.035	-0.023	47.399	0.003	0.003	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.054	-0.037	49.846	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.060	0.021	51.456	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	ASN	0	0.015	0.013	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.039	-0.016	51.281	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.034	-0.026	48.295	0.004	0.004	0.000	0.000	0.000	0.000
428	A	428	TYR	0	0.039	0.013	44.253	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.020	-0.043	46.065	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	LEU	0	-0.038	-0.016	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	PHE	0	-0.026	0.006	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	THR	0	0.035	0.004	45.515	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	SER	0	0.001	0.020	49.028	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	ALA	0	0.010	-0.010	46.206	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.016	-0.002	44.476	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.742	-0.854	48.306	0.026	0.026	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.019	-0.001	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.086	0.041	46.201	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	TYR	0	0.006	-0.010	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.738	0.838	52.259	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.929	-0.966	51.967	0.013	0.013	0.000	0.000	0.000	0.000
442	A	442	ASN	0	-0.123	-0.065	49.752	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.103	-0.043	52.015	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.001	-0.014	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.829	-0.894	57.462	0.016	0.016	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.818	-0.892	59.231	0.017	0.017	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.050	0.011	51.655	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.008	0.008	54.767	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.737	-0.841	56.857	0.021	0.021	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.036	-0.004	59.685	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.774	0.844	52.236	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.876	-0.926	56.778	0.030	0.030	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.027	-0.028	59.089	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.018	-0.006	58.226	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.032	-0.024	56.784	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.861	-0.936	58.695	0.030	0.030	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.033	-0.009	62.063	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.043	-0.006	57.436	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	GLN	0	-0.058	-0.021	59.630	0.002	0.002	0.000	0.000	0.000	0.000
460	A	460	ARG	1	0.966	0.987	61.661	-0.024	-0.024	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.809	-0.898	63.094	0.031	0.031	0.000	0.000	0.000	0.000
462	A	462	ALA	0	-0.046	-0.037	61.025	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLY	0	-0.013	-0.001	63.050	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.015	-0.016	65.679	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.034	-0.035	65.171	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.894	-0.942	63.728	0.036	0.036	0.000	0.000	0.000	0.000
467	A	467	ILE	0	-0.068	-0.042	67.741	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	VAL	0	0.012	0.019	70.601	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	GLN	0	-0.100	-0.046	66.474	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.056	-0.032	70.051	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.077	-0.038	73.244	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.043	0.044	75.145	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	PRO	0	0.005	-0.011	74.245	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.909	-0.961	75.878	0.022	0.022	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.066	-0.022	77.869	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	LEU	0	-0.023	0.010	73.357	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	GLN	0	-0.004	-0.008	76.663	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.757	-0.889	77.150	0.019	0.019	0.000	0.000	0.000	0.000
479	A	479	ALA	0	-0.046	-0.029	74.668	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.861	-0.932	72.675	0.023	0.023	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.842	0.895	72.092	-0.020	-0.020	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.012	0.015	71.752	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	VAL	0	0.016	0.001	67.606	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.022	-0.002	67.605	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.795	-0.876	67.381	0.025	0.025	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.026	-0.009	65.620	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.035	0.020	63.544	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.761	0.852	62.785	-0.023	-0.023	0.000	0.000	0.000	0.000
489	A	489	ILE	0	0.015	0.011	63.152	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	ILE	0	-0.005	0.000	59.166	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.805	0.917	58.846	-0.030	-0.030	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.852	-0.942	58.585	0.029	0.029	0.000	0.000	0.000	0.000
493	A	493	ASP	-1	-0.850	-0.934	59.907	0.025	0.025	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.023	-0.024	55.701	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.059	-0.030	54.589	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	GLN	0	-0.069	-0.026	53.666	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	GLN	0	-0.018	0.002	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	498	ASN	0	-0.086	-0.049	51.819	0.003	0.003	0.000	0.000	0.000	0.000
499	A	499	ALA	0	0.076	0.032	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.038	-0.030	47.265	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	HIS	0	-0.007	0.014	50.071	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.923	-0.967	51.266	0.021	0.021	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.006	-0.005	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	504	ASP	-1	-0.671	-0.817	52.282	0.030	0.030	0.000	0.000	0.000	0.000
505	A	505	ALA	0	-0.008	0.012	48.048	0.002	0.002	0.000	0.000	0.000	0.000
506	A	506	TYR	0	-0.074	-0.035	46.284	0.002	0.002	0.000	0.000	0.000	0.000
507	A	507	SER	0	-0.009	-0.006	49.254	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.054	-0.025	49.753	0.001	0.001	0.000	0.000	0.000	0.000
509	A	509	MET	0	0.037	-0.001	49.502	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	LYS	1	0.940	0.983	52.162	-0.015	-0.015	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.845	0.929	54.530	-0.022	-0.022	0.000	0.000	0.000	0.000
512	A	512	ALA	0	-0.008	-0.012	53.455	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	TYR	0	-0.001	-0.026	55.524	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLY	0	0.001	-0.009	57.784	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	ILE	0	0.006	-0.015	57.173	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	MET	0	-0.004	0.018	56.848	0.001	0.001	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.850	0.922	60.662	-0.017	-0.017	0.000	0.000	0.000	0.000
518	A	518	MET	0	-0.023	-0.009	63.454	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ILE	0	0.048	0.041	61.521	0.000	0.000	0.000	0.000	0.000	0.000
520	A	520	LEU	0	0.020	0.003	62.701	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	ALA	0	-0.047	-0.011	66.632	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.040	0.001	68.821	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	TYR	0	-0.047	-0.038	68.353	0.000	0.000	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.957	0.957	68.665	-0.018	-0.018	0.000	0.000	0.000	0.000
525	A	525	GLU	-1	-0.896	-0.928	72.415	0.014	0.014	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.006	0.008	73.513	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.931	-0.955	72.550	0.019	0.019	0.000	0.000	0.000	0.000
528	A	528	ALA	0	-0.056	-0.032	75.560	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ALA	0	-0.012	0.000	78.118	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ILE	0	0.082	0.033	77.426	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.902	0.961	78.973	-0.016	-0.016	0.000	0.000	0.000	0.000
532	A	532	ARG	1	0.813	0.910	80.444	-0.014	-0.014	0.000	0.000	0.000	0.000
533	A	533	GLY	0	-0.022	-0.003	84.081	0.000	0.000	0.000	0.000	0.000	0.000
534	A	534	VAL	0	-0.046	-0.009	81.466	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	SER	0	0.010	0.006	82.111	0.001	0.001	0.000	0.000	0.000	0.000
536	A	536	ILE	0	0.039	0.002	76.139	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	ASP	-1	-0.848	-0.917	77.230	0.019	0.019	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.914	-0.962	78.534	0.015	0.015	0.000	0.000	0.000	0.000
539	A	539	ILE	0	-0.016	-0.017	74.883	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LEU	0	-0.066	-0.032	72.433	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	GLN	0	-0.055	-0.030	74.965	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.040	-0.002	74.841	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.024	-0.004	73.755	0.001	0.001	0.000	0.000	0.000	0.000
544	A	544	VAL	0	-0.023	-0.005	70.758	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	LEU	0	0.024	0.016	69.528	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.815	-0.895	67.231	0.022	0.022	0.000	0.000	0.000	0.000
547	A	547	ARG	1	0.778	0.873	66.921	-0.015	-0.015	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.026	0.022	64.153	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	GLY	0	0.070	0.040	63.390	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	ARG	1	0.701	0.825	62.345	-0.022	-0.022	0.000	0.000	0.000	0.000
551	A	551	ALA	0	0.046	0.038	61.476	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	552	ARG	1	0.787	0.884	55.808	-0.029	-0.029	0.000	0.000	0.000	0.000
553	A	553	TYR	0	-0.046	-0.032	56.491	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	VAL	0	0.000	0.009	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	555	SER	0	0.019	-0.005	56.217	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.740	-0.857	52.356	0.021	0.021	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.888	-0.947	53.450	0.014	0.014	0.000	0.000	0.000	0.000
558	A	558	GLU	-1	-0.918	-0.963	57.150	0.012	0.012	0.000	0.000	0.000	0.000
559	A	559	PHE	0	-0.002	0.012	58.380	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	PRO	0	-0.018	-0.017	58.840	0.000	0.000	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.050	0.025	61.665	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	TYR	0	0.003	-0.006	62.951	0.000	0.000	0.000	0.000	0.000	0.000
563	A	563	PHE	0	-0.046	-0.020	62.450	0.000	0.000	0.000	0.000	0.000	0.000
564	A	564	GLU	-1	-0.889	-0.926	64.554	0.009	0.009	0.000	0.000	0.000	0.000
565	A	565	GLU	-1	-0.954	-0.979	67.239	0.011	0.011	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.044	0.012	66.964	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	MET	0	-0.047	-0.023	66.064	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	LYS	1	0.822	0.891	69.366	-0.010	-0.010	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.828	-0.878	71.970	0.014	0.014	0.000	0.000	0.000	0.000
570	A	570	ILE	0	-0.004	0.000	68.732	0.000	0.000	0.000	0.000	0.000	0.000
571	A	571	GLN	0	-0.043	-0.028	73.217	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	GLY	0	-0.006	-0.002	75.976	0.000	0.000	0.000	0.000	0.000	0.000
573	A	573	ALA	0	0.009	0.007	76.037	0.000	0.000	0.000	0.000	0.000	0.000
574	A	574	PHE	0	0.065	0.030	73.408	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	LYS	1	0.855	0.927	78.561	-0.011	-0.011	0.000	0.000	0.000	0.000
576	A	576	ALA	0	-0.035	-0.016	81.119	0.000	0.000	0.000	0.000	0.000	0.000
577	A	577	LEU	0	0.020	0.037	79.620	0.000	0.000	0.000	0.000	0.000	0.000
578	A	578	ALA	0	-0.053	-0.024	83.234	0.000	0.000	0.000	0.000	0.000	0.000

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