FMO DATABASE

FMODB ID: YV522

Calculation Name: 1V4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V4A

Chain ID: A

ChEMBL ID:

UniProt ID: P30870

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8100513.606826
FMO2-HF: Nuclear repulsion	7927253.506288
FMO2-HF: Total energy	-173260.100537
FMO2-MP2: Total energy	-173764.151355

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.
-12.134	-13.768	24.043	-10.086	-12.323	0.005

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 : 0.034 / q_NPA : 0.050

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	PRO	0	0.002	-0.002	2.964	-3.165	-0.831	0.203	-1.233	-1.305	-0.002
4	A	4	LEU	0	0.029	0.034	5.162	0.100	0.281	-0.001	-0.013	-0.167	0.000
5	A	5	SER	0	0.069	0.031	6.820	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.007	0.005	10.126	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.059	0.013	13.120	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.004	0.015	7.794	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.071	-0.040	10.253	0.134	0.134	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.007	-0.002	11.928	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.004	-0.013	12.299	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.083	0.043	10.741	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.030	-0.025	12.802	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.074	-0.045	16.014	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.050	-0.017	13.311	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.032	0.016	13.644	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.932	-0.961	16.165	0.159	0.159	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.730	0.852	17.080	-0.427	-0.427	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.018	0.012	13.827	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.032	-0.001	18.529	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.866	-0.936	19.607	0.178	0.178	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.084	-0.053	18.891	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.057	-0.031	15.050	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.110	0.062	15.872	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.821	-0.933	12.955	0.437	0.437	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.970	-0.981	12.495	0.163	0.163	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.112	-0.062	14.047	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.039	-0.013	9.839	0.088	0.088	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.019	-0.038	6.655	0.062	0.062	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.038	-0.043	2.972	-0.068	0.307	0.082	-0.093	-0.364	0.000
31	A	31	GLN	0	-0.001	-0.004	3.144	-0.678	1.509	0.600	-0.941	-1.846	-0.008
32	A	32	ALA	0	0.059	0.034	4.070	0.802	0.890	0.001	0.112	-0.200	0.000
33	A	33	LYS	1	0.911	0.966	3.832	-2.422	-2.184	0.001	-0.053	-0.186	0.000
34	A	34	SER	0	-0.068	-0.044	2.066	-3.254	-12.039	19.105	-6.583	-3.737	0.025
35	A	35	VAL	0	0.058	0.016	5.184	-1.585	-1.434	-0.001	-0.070	-0.080	0.000
36	A	36	LEU	0	0.014	0.024	7.181	-0.567	-0.567	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.039	-0.035	7.905	-0.413	-0.413	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.041	-0.032	6.934	-0.363	-0.363	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.000	-0.016	9.011	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.727	-0.812	11.943	0.528	0.528	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.032	0.018	14.735	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.002	-0.003	11.427	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.000	0.001	13.402	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.876	-0.936	15.498	0.284	0.284	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.097	-0.066	17.025	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.048	-0.020	14.406	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.027	-0.014	17.283	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.049	-0.019	19.792	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.801	0.873	20.290	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.092	0.053	18.111	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.822	-0.884	17.579	0.217	0.217	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.012	-0.007	17.015	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.050	0.029	10.308	0.040	0.040	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.003	-0.004	13.133	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.826	-0.899	15.276	0.132	0.132	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.016	0.000	11.604	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.787	-0.862	8.057	0.587	0.587	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.099	-0.056	11.800	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.069	-0.033	15.042	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.025	0.031	11.005	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.000	0.023	11.160	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.045	-0.032	12.882	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.021	-0.011	15.080	0.031	0.031	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.857	-0.933	16.264	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.788	-0.882	16.956	0.096	0.096	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.044	0.004	19.442	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.070	-0.033	21.753	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.015	0.005	22.079	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.036	-0.003	18.117	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.033	0.008	24.846	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.010	0.009	28.272	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.001	-0.012	20.254	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.001	0.014	27.590	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.025	-0.009	29.020	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.920	-0.958	30.463	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.031	-0.012	28.923	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.030	-0.034	31.065	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.051	-0.002	34.221	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.048	-0.020	34.958	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.029	0.002	34.411	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.007	-0.008	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.883	-0.953	39.387	0.056	0.056	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.739	-0.858	38.960	0.053	0.053	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.003	-0.003	37.615	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.009	-0.019	35.642	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.008	0.019	34.253	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.056	-0.029	33.405	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.908	0.985	31.389	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.846	-0.930	27.984	0.109	0.109	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.011	0.002	28.409	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.730	0.856	27.424	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.030	-0.005	24.874	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.027	0.009	23.805	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.798	0.890	20.998	-0.159	-0.159	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.897	0.941	20.370	-0.189	-0.189	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.892	0.932	19.360	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.020	0.001	18.180	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.001	0.013	17.262	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.011	0.000	13.841	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.777	0.865	13.344	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.006	0.004	12.927	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.021	0.005	12.116	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.001	0.015	8.154	0.302	0.302	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	-0.004	7.988	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.061	-0.056	8.454	-0.188	-0.188	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.062	-0.049	5.094	-0.191	-0.191	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.051	-0.022	3.274	-0.474	-0.091	1.829	-0.423	-1.790	-0.005
108	A	108	ALA	0	-0.044	-0.016	4.190	-1.677	-1.429	-0.001	-0.054	-0.193	0.000
109	A	109	LEU	0	-0.010	0.008	6.041	0.040	0.040	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.025	-0.003	8.145	0.135	0.135	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.023	0.017	10.076	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.731	-0.861	12.190	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.821	-0.891	13.583	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.018	-0.007	14.432	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.020	0.021	11.963	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.038	-0.014	15.739	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.036	0.035	18.838	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.034	-0.022	15.424	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.015	0.015	17.467	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.052	-0.030	20.493	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.046	0.015	23.151	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.002	0.021	20.732	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.027	0.007	23.862	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.800	-0.872	26.268	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.026	-0.020	26.676	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.021	-0.007	25.548	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.013	-0.010	29.562	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.052	-0.011	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.063	0.034	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.017	-0.005	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.781	0.868	35.378	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.828	-0.913	36.738	0.030	0.030	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.023	0.010	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.002	-0.010	38.863	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.015	-0.006	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.830	-0.909	42.987	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.059	-0.009	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.010	-0.016	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.065	-0.032	46.846	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.851	0.913	45.912	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.898	-0.907	47.570	0.036	0.036	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.085	-0.055	46.934	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.040	-0.024	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.022	-0.033	53.444	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.055	0.005	50.292	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.046	0.019	49.469	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.032	0.007	51.547	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.035	0.010	54.232	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.092	-0.049	56.349	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.017	-0.011	57.571	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.883	-0.906	51.884	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.028	0.013	50.064	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.045	-0.048	49.129	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.031	0.025	43.441	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.018	0.001	40.991	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.033	-0.009	40.599	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.036	0.003	35.599	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.026	-0.002	36.575	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.086	0.034	32.436	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.038	-0.021	32.794	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.049	0.012	30.385	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.836	0.898	23.644	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.044	0.043	26.035	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.027	0.016	27.615	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.014	-0.019	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.018	0.009	25.339	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.756	-0.848	21.921	0.025	0.025	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.045	0.013	22.445	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.070	-0.027	20.819	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.028	0.020	14.574	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.010	-0.019	18.860	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.091	-0.074	21.196	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.852	-0.922	24.695	0.096	0.096	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.029	-0.006	27.737	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.885	-0.939	30.041	0.058	0.058	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.045	-0.033	32.655	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.012	-0.012	35.581	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.009	0.003	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.001	-0.009	41.229	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TRP	0	-0.004	-0.001	44.121	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.030	0.025	46.839	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.844	-0.901	49.354	0.015	0.015	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.850	0.905	55.761	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.855	-0.896	54.991	0.017	0.017	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.005	-0.006	53.867	0.001	0.001	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.821	-0.903	55.476	0.024	0.024	0.000	0.000	0.000	0.000
187	A	195	ASN	0	0.049	0.031	51.882	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.036	0.029	50.848	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	GLN	0	-0.049	-0.029	50.451	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	PHE	0	0.013	0.007	47.376	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	PHE	0	0.064	0.008	45.663	0.002	0.002	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.047	-0.020	45.585	0.002	0.002	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.866	0.929	45.667	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	202	MET	0	0.025	0.023	41.554	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.016	0.011	41.519	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.003	-0.009	40.680	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.745	0.850	40.909	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.030	0.012	36.078	0.004	0.004	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.017	0.004	36.352	0.004	0.004	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.879	0.940	35.602	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.031	-0.005	34.900	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.002	0.010	31.075	0.005	0.005	0.000	0.000	0.000	0.000
203	A	211	ASP	-1	-0.897	-0.957	30.983	0.087	0.087	0.000	0.000	0.000	0.000
204	A	212	GLN	0	-0.031	-0.016	32.270	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	PRO	0	-0.022	-0.007	31.694	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.030	-0.023	31.788	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.027	-0.027	31.358	0.004	0.004	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.805	-0.883	28.752	0.113	0.113	0.000	0.000	0.000	0.000
209	A	217	GLY	0	0.002	0.018	27.280	0.014	0.014	0.000	0.000	0.000	0.000
210	A	218	PHE	0	-0.005	-0.018	25.720	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.024	0.009	26.803	0.010	0.010	0.000	0.000	0.000	0.000
212	A	220	TYR	0	0.046	-0.002	23.069	0.009	0.009	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.948	1.001	28.109	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	222	VAL	0	0.039	0.005	30.465	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.813	-0.879	33.231	0.057	0.057	0.000	0.000	0.000	0.000
216	A	224	MET	0	0.024	0.018	34.854	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.735	0.837	36.306	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.027	-0.012	34.615	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.794	0.886	39.133	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.038	0.015	42.011	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	PHE	0	-0.024	-0.019	45.501	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.008	0.026	43.313	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.854	-0.935	41.293	0.048	0.048	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.039	-0.014	43.299	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.025	0.037	46.294	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	PRO	0	0.009	0.014	47.083	0.002	0.002	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.016	0.002	41.551	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.020	-0.002	43.447	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.024	-0.009	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	SER	0	0.051	0.028	47.260	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	PHE	0	-0.001	0.000	45.146	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.088	0.055	49.157	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	ALA	0	-0.006	0.002	50.759	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	LEU	0	-0.043	-0.021	44.529	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.843	-0.952	48.058	0.017	0.017	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.933	-0.957	49.741	0.017	0.017	0.000	0.000	0.000	0.000
237	A	245	TYR	0	-0.037	-0.036	45.445	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	TYR	0	0.002	-0.037	42.085	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	GLN	0	-0.092	-0.046	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.940	-0.959	50.956	0.018	0.018	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.104	-0.059	50.469	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLY	0	0.005	0.032	46.570	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.917	0.944	43.999	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.727	-0.854	42.647	0.021	0.021	0.000	0.000	0.000	0.000
245	A	253	TRP	0	0.011	-0.024	36.219	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.787	-0.852	39.140	0.030	0.030	0.000	0.000	0.000	0.000
247	A	255	ARG	1	0.825	0.925	39.846	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	256	TYR	0	-0.011	-0.022	31.921	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.009	0.000	35.299	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	MET	0	0.018	0.011	35.315	0.001	0.001	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.071	-0.021	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.775	0.874	27.564	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.013	0.022	32.367	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.762	0.848	28.572	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.003	0.008	34.375	0.003	0.003	0.000	0.000	0.000	0.000
256	A	264	MET	0	-0.030	0.000	31.047	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	GLY	0	0.038	0.003	32.994	0.001	0.001	0.000	0.000	0.000	0.000
258	A	266	ASP	-1	-0.875	-0.932	34.185	0.008	0.008	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.077	-0.043	36.097	0.002	0.002	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.772	-0.859	38.067	0.004	0.004	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.045	0.022	40.928	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	VAL	0	-0.019	-0.010	44.736	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	TYR	0	0.037	-0.017	45.720	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.035	0.024	40.968	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.079	-0.054	42.608	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.886	-0.939	44.468	0.014	0.014	0.000	0.000	0.000	0.000
267	A	275	LEU	0	0.057	0.025	41.491	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.752	0.834	39.003	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	277	ALA	0	-0.056	-0.028	42.246	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	MET	0	-0.007	0.016	45.112	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.011	0.000	39.585	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ARG	1	0.784	0.905	41.439	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	281	PRO	0	-0.018	-0.027	42.928	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	PHE	0	0.001	0.027	42.329	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	VAL	0	0.004	0.002	38.499	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	PHE	0	-0.008	0.004	36.448	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.914	0.940	42.309	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.937	0.962	45.123	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.020	-0.011	47.174	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	ILE	0	0.035	0.025	44.394	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.776	-0.863	47.735	0.013	0.013	0.000	0.000	0.000	0.000
282	A	290	PHE	0	0.023	0.001	48.269	0.001	0.001	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.038	-0.041	48.727	0.001	0.001	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.029	0.019	44.466	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.015	0.003	43.408	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.007	0.002	44.064	0.001	0.001	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.032	-0.031	45.149	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.035	0.010	39.413	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.867	0.917	40.493	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.033	-0.012	42.016	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	MET	0	-0.041	-0.005	39.342	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.848	0.922	36.797	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	301	GLY	0	-0.009	-0.016	38.179	0.002	0.002	0.000	0.000	0.000	0.000
294	A	302	MET	0	-0.063	-0.025	39.653	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.065	0.046	33.435	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	ALA	0	0.005	0.005	35.900	0.002	0.002	0.000	0.000	0.000	0.000
297	A	305	ARG	1	0.898	0.955	37.296	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.845	-0.878	33.308	0.055	0.055	0.000	0.000	0.000	0.000
299	A	307	VAL	0	0.051	0.026	31.768	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	ARG	1	0.881	0.914	34.174	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.907	0.971	36.752	-0.045	-0.045	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.816	0.891	29.002	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.004	0.021	33.784	0.002	0.002	0.000	0.000	0.000	0.000
304	A	312	LEU	0	-0.012	-0.013	27.932	0.001	0.001	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.008	-0.009	28.205	0.002	0.002	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.831	-0.910	22.972	0.097	0.097	0.000	0.000	0.000	0.000
307	A	315	ASN	0	-0.044	-0.033	22.966	0.002	0.002	0.000	0.000	0.000	0.000
308	A	316	ILE	0	0.056	0.030	18.285	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.931	0.985	22.376	-0.086	-0.086	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.005	-0.014	24.865	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	319	GLY	0	0.029	0.026	26.471	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.048	-0.029	27.649	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	321	GLY	0	0.015	-0.007	26.575	0.002	0.002	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.030	0.023	24.103	0.003	0.003	0.000	0.000	0.000	0.000
315	A	323	ILE	0	0.002	-0.003	20.847	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	324	ARG	1	0.866	0.908	24.486	-0.059	-0.059	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.826	-0.908	27.877	0.043	0.043	0.000	0.000	0.000	0.000
318	A	326	ILE	0	0.029	0.023	23.120	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.827	-0.909	26.363	0.048	0.048	0.000	0.000	0.000	0.000
320	A	328	PHE	0	-0.037	-0.017	28.707	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	329	ILE	0	-0.004	-0.006	29.240	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	330	VAL	0	0.016	0.015	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	331	GLN	0	0.044	0.013	31.160	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	VAL	0	-0.021	-0.007	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	333	PHE	0	0.028	0.007	33.130	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	334	GLN	0	-0.052	-0.041	32.295	0.000	0.000	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.010	-0.011	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	336	ILE	0	-0.067	-0.014	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	337	ARG	1	0.861	0.905	38.521	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.082	0.054	38.533	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	339	GLY	0	-0.007	0.003	39.096	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	340	ARG	1	0.757	0.844	42.283	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.758	-0.855	38.012	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	PRO	0	-0.006	-0.020	38.323	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	SER	0	0.044	0.027	33.619	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	0.000	0.012	33.150	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	GLN	0	0.012	0.022	34.961	0.003	0.003	0.000	0.000	0.000	0.000
338	A	346	SER	0	-0.020	0.000	29.314	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	ARG	1	0.924	0.969	30.591	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	348	SER	0	0.014	0.013	25.483	0.003	0.003	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.013	-0.004	23.943	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.020	0.006	19.921	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	PRO	0	0.021	0.017	24.164	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	352	THR	0	-0.007	-0.011	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	353	LEU	0	-0.016	-0.018	24.577	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.013	0.004	25.615	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.051	0.028	27.794	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	ILE	0	-0.056	-0.038	30.520	0.000	0.000	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.015	0.015	28.974	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	GLU	-1	-0.938	-0.965	30.753	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.075	-0.038	33.049	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	HIS	0	-0.081	-0.048	34.186	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	LEU	0	-0.062	-0.023	34.880	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LEU	0	-0.049	-0.020	30.424	0.003	0.003	0.000	0.000	0.000	0.000
355	A	363	SER	0	-0.009	-0.028	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	364	GLU	-1	-0.881	-0.958	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	365	ASN	0	0.030	0.018	27.248	0.003	0.003	0.000	0.000	0.000	0.000
358	A	366	ASP	-1	-0.806	-0.869	26.677	0.024	0.024	0.000	0.000	0.000	0.000
359	A	367	ALA	0	0.009	0.005	26.764	0.004	0.004	0.000	0.000	0.000	0.000
360	A	368	GLU	-1	-0.920	-0.964	22.777	0.016	0.016	0.000	0.000	0.000	0.000
361	A	369	GLN	0	0.023	0.019	22.004	0.007	0.007	0.000	0.000	0.000	0.000
362	A	370	LEU	0	-0.004	-0.010	22.335	0.007	0.007	0.000	0.000	0.000	0.000
363	A	371	ARG	1	0.832	0.888	18.062	0.022	0.022	0.000	0.000	0.000	0.000
364	A	372	VAL	0	0.007	0.000	16.541	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	ALA	0	0.012	0.002	17.651	0.010	0.010	0.000	0.000	0.000	0.000
366	A	374	TYR	0	-0.031	-0.053	19.312	0.011	0.011	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.001	-0.004	15.247	0.004	0.004	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.005	0.010	14.430	0.004	0.004	0.000	0.000	0.000	0.000
369	A	377	LEU	0	-0.025	-0.027	15.455	0.010	0.010	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.752	0.856	17.440	-0.061	-0.061	0.000	0.000	0.000	0.000
371	A	379	ARG	1	0.868	0.921	6.067	-0.169	-0.169	0.000	0.000	0.000	0.000
372	A	380	LEU	0	0.026	0.000	13.339	0.014	0.014	0.000	0.000	0.000	0.000
373	A	381	GLU	-1	-0.833	-0.941	14.420	0.118	0.118	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.013	-0.008	15.388	0.022	0.022	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.024	0.022	9.088	0.031	0.031	0.000	0.000	0.000	0.000
376	A	384	LEU	0	-0.015	-0.014	12.741	0.049	0.049	0.000	0.000	0.000	0.000
377	A	385	GLN	0	-0.048	-0.021	15.279	0.016	0.016	0.000	0.000	0.000	0.000
378	A	386	SER	0	-0.024	-0.022	12.277	0.030	0.030	0.000	0.000	0.000	0.000
379	A	387	ILE	0	-0.014	0.012	12.207	0.068	0.068	0.000	0.000	0.000	0.000
380	A	388	ASN	0	-0.012	-0.029	14.008	0.037	0.037	0.000	0.000	0.000	0.000
381	A	389	ASP	-1	-0.816	-0.861	17.318	0.179	0.179	0.000	0.000	0.000	0.000
382	A	390	GLU	-1	-0.892	-0.926	19.205	0.173	0.173	0.000	0.000	0.000	0.000
383	A	391	GLN	0	-0.041	-0.022	20.590	0.005	0.005	0.000	0.000	0.000	0.000
384	A	392	THR	0	-0.014	-0.011	19.313	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.020	-0.010	21.371	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	394	THR	0	-0.050	-0.032	22.009	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	395	LEU	0	-0.006	0.017	17.951	0.012	0.012	0.000	0.000	0.000	0.000
388	A	396	PRO	0	0.039	0.044	16.450	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	397	SER	0	-0.007	-0.012	19.783	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	398	ASP	-1	-0.813	-0.888	18.009	0.213	0.213	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.891	-0.973	17.010	0.150	0.150	0.000	0.000	0.000	0.000
392	A	400	LEU	0	-0.027	0.012	13.366	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	ASN	0	0.077	-0.005	13.456	0.072	0.072	0.000	0.000	0.000	0.000
394	A	402	ARG	1	0.859	0.936	13.637	-0.138	-0.138	0.000	0.000	0.000	0.000
395	A	403	ALA	0	0.006	0.001	12.101	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	404	ARG	1	0.740	0.846	9.246	-0.568	-0.568	0.000	0.000	0.000	0.000
397	A	405	LEU	0	0.036	0.015	8.772	-0.042	-0.042	0.000	0.000	0.000	0.000
398	A	406	ALA	0	-0.037	-0.029	9.758	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	407	TRP	0	-0.084	-0.049	2.238	-1.367	-0.557	2.226	-0.730	-2.306	-0.005
400	A	408	ALA	0	0.049	0.029	5.254	0.096	0.096	0.000	0.000	0.000	0.000
401	A	409	MET	0	-0.061	-0.013	6.433	-0.053	-0.053	0.000	0.000	0.000	0.000
402	A	410	ASP	-1	-0.820	-0.872	4.826	0.995	1.151	-0.001	-0.005	-0.149	0.000
403	A	411	PHE	0	0.007	0.026	6.415	0.021	0.021	0.000	0.000	0.000	0.000
404	A	412	ALA	0	-0.034	-0.024	8.232	0.054	0.054	0.000	0.000	0.000	0.000
405	A	413	ASP	-1	-0.817	-0.901	10.515	0.078	0.078	0.000	0.000	0.000	0.000
406	A	414	TRP	0	0.112	0.043	13.448	0.022	0.022	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.012	0.000	15.413	0.003	0.003	0.000	0.000	0.000	0.000
408	A	416	GLN	0	-0.017	-0.008	12.558	0.049	0.049	0.000	0.000	0.000	0.000
409	A	417	LEU	0	0.010	0.026	12.008	0.004	0.004	0.000	0.000	0.000	0.000
410	A	418	THR	0	-0.027	-0.024	14.648	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	419	GLY	0	0.016	0.019	18.350	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	420	ALA	0	0.021	0.007	15.560	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	421	LEU	0	0.014	0.017	17.435	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	422	THR	0	-0.016	-0.023	18.696	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	423	ALA	0	-0.008	0.012	20.503	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	424	HIS	0	-0.012	-0.007	16.823	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	425	MET	0	-0.007	0.002	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	426	THR	0	-0.033	-0.035	24.058	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	427	ASN	0	-0.043	-0.029	23.881	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	428	VAL	0	0.019	0.022	24.145	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	429	ARG	1	0.796	0.878	26.884	-0.048	-0.048	0.000	0.000	0.000	0.000
422	A	430	ARG	1	0.771	0.896	28.006	-0.033	-0.033	0.000	0.000	0.000	0.000
423	A	431	VAL	0	0.110	0.060	29.249	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	432	PHE	0	-0.012	-0.003	30.948	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	433	ASN	0	-0.035	-0.029	32.661	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.870	-0.938	33.772	0.022	0.022	0.000	0.000	0.000	0.000
427	A	435	LEU	0	-0.008	0.009	34.066	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	436	ILE	0	-0.024	-0.012	36.555	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	GLY	0	0.020	0.036	39.971	-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:1:MET)