FMO DATABASE

FMODB ID: 7J8VK

Calculation Name: 1V4A-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8102304.50286
FMO2-HF: Nuclear repulsion	7928856.834165
FMO2-HF: Total energy	-173447.668695
FMO2-MP2: Total energy	-173952.180954

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.
-9.05	-2.691	4.871	-2.825	-8.403	-0.002

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 : 0.044 / q_NPA : 0.025

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	0.003	3.871	-2.419	-0.799	0.000	-0.613	-1.007	0.003
4	A	4	LEU	0	0.025	0.033	5.022	0.272	0.459	0.000	-0.016	-0.171	0.000
5	A	5	SER	0	0.084	0.046	6.832	0.127	0.127	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.027	-0.003	10.254	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.024	0.000	12.781	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.020	0.011	7.795	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.065	-0.031	9.380	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.000	-0.008	11.945	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.002	0.014	12.813	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.079	0.053	10.836	0.068	0.068	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.021	-0.016	12.980	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.086	-0.068	15.962	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.039	-0.020	14.233	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.014	0.008	14.166	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.923	-0.942	16.631	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.805	0.886	17.510	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.072	-0.007	14.150	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.022	0.010	18.796	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.859	-0.922	19.980	0.138	0.138	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.088	-0.067	19.759	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.061	-0.034	15.333	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.107	0.065	17.277	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.839	-0.960	13.950	0.269	0.269	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.994	-1.000	12.981	0.196	0.196	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.120	-0.042	14.372	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.026	0.018	10.526	0.080	0.080	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.023	-0.017	7.197	0.131	0.131	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.047	-0.056	3.394	-0.240	0.019	0.024	-0.058	-0.225	0.000
31	A	31	GLN	0	0.039	0.006	2.882	-0.254	0.291	2.860	-1.001	-2.404	0.003
32	A	32	ALA	0	0.122	0.066	4.214	-0.651	-0.868	0.010	0.351	-0.143	0.000
33	A	33	LYS	1	0.953	1.011	5.387	-1.173	-1.173	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.109	-0.033	3.632	-1.404	-0.242	0.303	-0.518	-0.947	-0.004
35	A	35	VAL	0	0.050	0.012	5.616	-0.811	-0.811	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.015	7.222	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.053	-0.043	8.049	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.043	-0.027	7.368	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.008	-0.020	9.362	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.702	-0.855	12.162	0.042	0.042	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.010	0.016	15.139	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	0.000	11.660	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.012	-0.029	13.289	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.894	-0.939	15.471	0.056	0.056	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.125	-0.080	17.260	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.055	-0.027	14.751	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.003	0.016	17.680	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.037	-0.015	20.164	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.839	0.926	20.847	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.092	0.050	18.535	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.874	-0.958	17.838	0.141	0.141	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.022	0.010	17.269	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.028	0.009	10.670	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.017	0.017	13.351	0.064	0.064	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.922	-0.982	15.815	0.130	0.130	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.044	-0.021	11.800	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.928	9.471	0.982	0.982	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.089	-0.045	12.798	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.051	-0.027	15.510	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.000	0.014	11.354	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.001	0.018	11.694	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.008	0.007	13.112	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.016	-0.017	15.383	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.940	-0.973	16.380	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.737	-0.860	17.683	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.002	-0.013	20.030	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.060	-0.033	22.188	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.024	0.016	22.534	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.031	-0.001	18.902	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.009	25.417	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.012	0.005	28.792	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.007	-0.010	20.619	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.024	-0.005	27.846	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	-0.016	29.351	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.967	-0.957	30.388	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.010	-0.002	29.242	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.061	-0.044	31.395	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.003	0.017	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.049	-0.023	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.011	0.010	34.925	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	-0.017	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.893	-0.965	40.374	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.783	-0.884	39.153	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.012	0.008	37.764	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.028	-0.013	36.016	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.019	0.022	34.349	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.061	-0.028	33.317	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.980	1.004	31.474	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.836	-0.924	28.515	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.008	-0.002	28.558	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.720	0.850	27.477	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.051	-0.017	24.976	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.032	0.012	24.015	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.901	0.966	21.246	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.939	0.967	20.567	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.928	0.977	19.370	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.005	-0.007	18.459	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.009	0.009	17.410	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.003	0.006	14.197	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.823	0.902	13.377	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.003	0.009	13.117	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.031	0.009	12.079	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.011	0.037	8.317	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.018	-0.006	8.174	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.048	-0.058	8.518	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.071	-0.063	5.232	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.047	-0.020	3.067	-1.783	-0.720	0.424	-0.270	-1.217	-0.002
108	A	108	ALA	0	-0.060	-0.018	4.276	-0.849	-0.635	0.000	-0.036	-0.178	0.000
109	A	109	LEU	0	-0.003	0.005	6.205	0.120	0.120	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.019	-0.001	8.283	0.152	0.152	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.003	-0.002	10.474	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.725	-0.862	12.254	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.879	-0.951	13.629	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.013	-0.002	15.107	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.014	0.021	12.209	0.026	0.026	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.051	-0.024	15.843	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.028	0.036	18.900	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.035	-0.015	15.735	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.029	0.018	17.449	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.048	-0.037	20.768	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.023	0.015	23.296	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.005	0.013	20.948	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.022	0.010	24.250	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.842	-0.918	26.522	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.036	-0.027	27.143	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.015	-0.009	25.418	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.031	-0.008	29.661	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.016	-0.002	32.308	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.032	32.333	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.005	33.712	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.841	0.913	35.373	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.854	-0.932	37.475	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.025	0.020	37.720	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.023	-0.025	38.665	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.014	-0.013	41.445	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.840	-0.914	43.017	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.095	-0.048	43.689	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.045	-0.038	44.555	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.012	0.022	47.279	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.914	0.953	46.587	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.989	-0.969	48.020	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.035	-0.048	46.927	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.026	-0.033	52.433	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.028	-0.030	53.455	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.032	-0.017	50.720	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.008	0.039	49.689	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.020	-0.018	52.156	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.022	0.012	54.510	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.096	-0.047	56.438	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.016	-0.006	58.097	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.890	-0.921	52.477	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.081	0.042	50.252	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.008	-0.015	49.559	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.040	0.028	43.984	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.016	-0.010	40.983	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.045	-0.022	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.037	0.002	35.945	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.029	-0.008	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.080	0.028	32.358	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.015	-0.015	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.023	-0.001	30.310	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.892	0.938	23.308	0.068	0.068	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.061	0.058	26.209	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.032	0.022	27.922	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.024	-0.021	27.728	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.036	-0.006	25.516	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.758	-0.872	21.989	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.031	-0.005	22.401	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.045	-0.020	20.641	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.029	0.018	14.926	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.004	0.016	19.016	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.097	-0.083	21.439	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.829	-0.882	24.843	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.059	-0.013	27.850	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.852	-0.930	30.111	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.037	-0.030	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.019	-0.011	35.781	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.010	0.006	37.442	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.014	-0.010	41.651	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	TRP	0	-0.007	-0.006	44.521	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.005	0.009	47.215	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.856	-0.940	49.568	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	NME	0	-0.034	0.006	51.231	0.000	0.000	0.000	0.000	0.000	0.000
184	A	190	ACE	0	0.022	-0.004	56.561	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.874	0.924	55.836	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.882	-0.903	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.010	0.015	53.630	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.921	-0.974	56.001	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	195	ASN	0	0.031	0.019	52.393	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.031	0.026	51.214	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.035	-0.028	50.623	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	PHE	0	0.009	0.010	47.388	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.064	0.007	45.773	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.040	-0.006	45.672	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.901	0.963	45.679	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	MET	0	0.006	0.019	41.721	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.012	0.009	41.764	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	GLN	0	0.007	-0.005	40.881	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.854	0.921	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.024	0.015	35.980	0.001	0.001	0.000	0.000	0.000	0.000
201	A	207	ILE	0	0.002	-0.001	36.473	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.889	0.946	35.832	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.014	-0.012	34.564	0.001	0.001	0.000	0.000	0.000	0.000
204	A	210	LEU	0	-0.011	0.001	31.173	0.001	0.001	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.881	-0.956	31.197	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	212	GLN	0	-0.009	0.007	32.756	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.037	-0.015	31.561	0.002	0.002	0.000	0.000	0.000	0.000
208	A	214	THR	0	-0.035	-0.008	31.909	0.002	0.002	0.000	0.000	0.000	0.000
209	A	215	GLN	0	0.040	0.008	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	216	ASP	-1	-0.917	-0.953	28.874	0.029	0.029	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.002	0.004	27.534	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	PHE	0	0.023	-0.010	26.057	0.000	0.000	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.031	-0.001	27.016	0.001	0.001	0.000	0.000	0.000	0.000
214	A	220	TYR	0	0.034	-0.004	23.752	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.940	0.991	28.340	0.020	0.020	0.000	0.000	0.000	0.000
216	A	222	VAL	0	0.034	0.010	30.400	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	223	ASP	-1	-0.814	-0.892	33.119	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	224	MET	0	0.024	0.009	34.896	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.865	0.924	36.137	0.021	0.021	0.000	0.000	0.000	0.000
220	A	226	LEU	0	-0.046	-0.022	34.577	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.793	0.909	39.112	0.013	0.013	0.000	0.000	0.000	0.000
222	A	228	PRO	0	0.040	0.011	41.906	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	PHE	0	-0.014	-0.014	45.263	0.001	0.001	0.000	0.000	0.000	0.000
224	A	230	GLY	0	0.011	0.019	43.414	0.001	0.001	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.976	-1.002	42.499	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	232	SER	0	0.001	-0.007	43.883	0.001	0.001	0.000	0.000	0.000	0.000
227	A	233	GLY	0	-0.011	0.026	47.072	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.009	0.000	46.960	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.014	0.009	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	VAL	0	-0.022	0.003	43.609	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.005	-0.006	45.837	0.001	0.001	0.000	0.000	0.000	0.000
232	A	238	SER	0	0.038	0.028	47.709	0.000	0.000	0.000	0.000	0.000	0.000
233	A	239	PHE	0	0.046	0.012	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.054	0.045	49.500	0.000	0.000	0.000	0.000	0.000	0.000
235	A	241	ALA	0	0.019	0.011	51.125	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	LEU	0	-0.037	-0.033	44.008	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.885	-0.975	48.305	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	244	ASP	-1	-0.922	-0.948	49.823	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	245	TYR	0	-0.090	-0.063	45.310	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	TYR	0	-0.007	-0.027	42.329	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	GLN	0	-0.073	-0.039	47.873	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	GLU	-1	-0.957	-0.967	50.796	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	249	GLN	0	-0.067	-0.039	50.093	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.009	0.040	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	251	ARG	1	0.911	0.949	44.083	0.016	0.016	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.763	-0.879	42.291	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	253	TRP	0	-0.024	-0.031	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.771	-0.863	39.121	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.833	0.927	40.024	0.015	0.015	0.000	0.000	0.000	0.000
250	A	256	TYR	0	-0.004	-0.008	31.778	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	257	ALA	0	0.012	0.002	35.241	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	258	MET	0	0.012	0.007	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	259	VAL	0	-0.063	-0.014	33.135	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	LYS	1	0.753	0.848	27.648	0.047	0.047	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.001	0.025	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.765	0.864	28.506	0.038	0.038	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.027	-0.006	34.447	0.000	0.000	0.000	0.000	0.000	0.000
258	A	264	MET	0	-0.015	0.006	31.226	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	265	GLY	0	-0.008	-0.017	33.433	0.003	0.003	0.000	0.000	0.000	0.000
260	A	266	ASP	-1	-0.911	-0.950	34.949	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.068	-0.046	36.664	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	GLU	-1	-0.898	-0.945	38.411	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	269	GLY	0	0.106	0.049	41.404	0.001	0.001	0.000	0.000	0.000	0.000
264	A	270	VAL	0	0.002	0.009	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	271	TYR	0	0.027	0.012	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	272	ALA	0	0.034	0.002	41.198	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	273	ASN	0	-0.125	-0.091	42.687	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.865	-0.928	44.775	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	275	LEU	0	0.015	0.012	41.396	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	276	ARG	1	0.888	0.933	38.746	0.016	0.016	0.000	0.000	0.000	0.000
271	A	277	ALA	0	-0.031	-0.005	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	278	MET	0	0.018	0.031	45.661	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	LEU	0	-0.008	-0.011	39.641	0.000	0.000	0.000	0.000	0.000	0.000
274	A	280	ARG	1	0.889	0.982	41.784	0.017	0.017	0.000	0.000	0.000	0.000
275	A	281	PRO	0	-0.017	-0.021	43.203	0.000	0.000	0.000	0.000	0.000	0.000
276	A	282	PHE	0	0.007	0.029	42.560	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	VAL	0	-0.010	-0.012	38.435	0.000	0.000	0.000	0.000	0.000	0.000
278	A	284	PHE	0	-0.004	0.002	36.515	0.000	0.000	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.940	0.981	42.405	0.017	0.017	0.000	0.000	0.000	0.000
280	A	286	ARG	1	0.972	0.967	44.928	0.013	0.013	0.000	0.000	0.000	0.000
281	A	287	TYR	0	-0.042	-0.023	47.197	0.000	0.000	0.000	0.000	0.000	0.000
282	A	288	ILE	0	0.028	0.027	44.523	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	ASP	-1	-0.779	-0.863	47.794	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	290	PHE	0	0.022	-0.017	48.355	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.051	-0.048	48.701	0.000	0.000	0.000	0.000	0.000	0.000
286	A	292	VAL	0	0.033	0.022	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	293	ILE	0	0.017	0.003	43.466	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	294	GLN	0	-0.026	-0.021	43.981	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	SER	0	-0.045	-0.042	44.947	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	LEU	0	0.031	0.007	39.217	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	ARG	1	0.905	0.954	40.361	0.014	0.014	0.000	0.000	0.000	0.000
292	A	298	ASN	0	-0.004	0.008	41.824	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	MET	0	-0.041	-0.007	39.184	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.892	0.970	36.422	0.019	0.019	0.000	0.000	0.000	0.000
295	A	301	GLY	0	-0.008	-0.013	37.802	0.000	0.000	0.000	0.000	0.000	0.000
296	A	302	MET	0	-0.077	-0.042	39.511	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	ILE	0	0.067	0.048	33.160	0.000	0.000	0.000	0.000	0.000	0.000
298	A	304	ALA	0	0.040	0.013	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	ARG	1	0.904	0.955	36.704	0.017	0.017	0.000	0.000	0.000	0.000
300	A	306	GLU	-1	-0.868	-0.931	33.735	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	307	VAL	0	-0.014	0.000	31.799	0.000	0.000	0.000	0.000	0.000	0.000
302	A	308	ARG	1	0.883	0.914	34.211	0.018	0.018	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.926	0.979	36.750	0.021	0.021	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.915	0.955	29.318	0.035	0.035	0.000	0.000	0.000	0.000
305	A	311	GLY	0	0.026	0.037	33.894	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	LEU	0	-0.016	-0.014	28.175	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	313	THR	0	-0.050	-0.024	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	314	ASP	-1	-0.807	-0.893	22.876	-0.049	-0.049	0.000	0.000	0.000	0.000
309	A	315	ASN	0	-0.055	-0.032	23.031	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	316	ILE	0	0.111	0.045	18.349	0.007	0.007	0.000	0.000	0.000	0.000
311	A	317	LYS	1	0.981	1.009	22.656	0.051	0.051	0.000	0.000	0.000	0.000
312	A	318	LEU	0	-0.058	-0.050	25.081	0.004	0.004	0.000	0.000	0.000	0.000
313	A	319	GLY	0	0.003	0.009	26.775	0.005	0.005	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.026	-0.024	27.865	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	GLY	0	0.019	-0.001	26.175	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.033	0.026	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	323	ILE	0	0.011	-0.004	20.491	0.004	0.004	0.000	0.000	0.000	0.000
318	A	324	ARG	1	0.850	0.940	24.320	0.038	0.038	0.000	0.000	0.000	0.000
319	A	325	GLU	-1	-0.845	-0.937	27.767	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	326	ILE	0	0.029	0.024	22.959	0.003	0.003	0.000	0.000	0.000	0.000
321	A	327	GLU	-1	-0.854	-0.935	26.321	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	328	PHE	0	-0.041	-0.018	28.589	0.004	0.004	0.000	0.000	0.000	0.000
323	A	329	ILE	0	-0.013	-0.013	29.003	0.003	0.003	0.000	0.000	0.000	0.000
324	A	330	VAL	0	0.011	0.011	27.572	0.002	0.002	0.000	0.000	0.000	0.000
325	A	331	GLN	0	0.036	0.005	30.940	0.000	0.000	0.000	0.000	0.000	0.000
326	A	332	VAL	0	-0.031	-0.003	33.487	0.003	0.003	0.000	0.000	0.000	0.000
327	A	333	PHE	0	0.027	0.003	33.051	0.002	0.002	0.000	0.000	0.000	0.000
328	A	334	GLN	0	-0.023	-0.024	32.332	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.025	-0.017	36.282	0.002	0.002	0.000	0.000	0.000	0.000
330	A	336	ILE	0	-0.084	-0.025	39.126	0.002	0.002	0.000	0.000	0.000	0.000
331	A	337	ARG	1	0.950	0.954	38.706	0.018	0.018	0.000	0.000	0.000	0.000
332	A	338	GLY	0	0.105	0.066	38.670	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	GLY	0	-0.029	0.003	39.355	0.000	0.000	0.000	0.000	0.000	0.000
334	A	340	ARG	1	0.743	0.841	42.549	0.014	0.014	0.000	0.000	0.000	0.000
335	A	341	GLU	-1	-0.828	-0.899	38.365	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	342	PRO	0	-0.016	-0.017	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	343	SER	0	0.050	0.032	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	344	LEU	0	-0.004	0.006	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	345	GLN	0	-0.035	-0.048	35.022	0.000	0.000	0.000	0.000	0.000	0.000
340	A	346	SER	0	-0.002	0.015	29.423	0.000	0.000	0.000	0.000	0.000	0.000
341	A	347	ARG	1	0.993	1.006	30.859	0.029	0.029	0.000	0.000	0.000	0.000
342	A	348	SER	0	0.019	0.025	25.799	0.000	0.000	0.000	0.000	0.000	0.000
343	A	349	LEU	0	-0.023	-0.005	23.754	0.003	0.003	0.000	0.000	0.000	0.000
344	A	350	LEU	0	0.020	0.002	19.974	0.004	0.004	0.000	0.000	0.000	0.000
345	A	351	PRO	0	0.022	0.014	24.394	0.003	0.003	0.000	0.000	0.000	0.000
346	A	352	THR	0	-0.007	-0.005	27.026	0.006	0.006	0.000	0.000	0.000	0.000
347	A	353	LEU	0	-0.012	-0.016	24.147	0.003	0.003	0.000	0.000	0.000	0.000
348	A	354	SER	0	-0.027	-0.006	25.637	0.002	0.002	0.000	0.000	0.000	0.000
349	A	355	ALA	0	0.044	0.031	27.818	0.003	0.003	0.000	0.000	0.000	0.000
350	A	356	ILE	0	-0.048	-0.037	30.446	0.003	0.003	0.000	0.000	0.000	0.000
351	A	357	ALA	0	-0.006	0.000	28.836	0.002	0.002	0.000	0.000	0.000	0.000
352	A	358	GLU	-1	-0.914	-0.955	30.808	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	359	LEU	0	-0.082	-0.036	33.047	0.002	0.002	0.000	0.000	0.000	0.000
354	A	360	HIS	0	-0.090	-0.037	34.539	0.003	0.003	0.000	0.000	0.000	0.000
355	A	361	LEU	0	-0.056	-0.022	34.804	0.001	0.001	0.000	0.000	0.000	0.000
356	A	362	LEU	0	-0.048	-0.020	30.014	0.000	0.000	0.000	0.000	0.000	0.000
357	A	363	SER	0	0.031	0.018	31.849	0.000	0.000	0.000	0.000	0.000	0.000
358	A	364	GLU	-1	-0.847	-0.942	28.619	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	365	ASN	0	0.019	0.008	27.200	0.000	0.000	0.000	0.000	0.000	0.000
360	A	366	ASP	-1	-0.866	-0.940	26.523	-0.021	-0.021	0.000	0.000	0.000	0.000
361	A	367	ALA	0	-0.005	-0.001	26.822	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	368	GLU	-1	-0.940	-0.972	22.972	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	369	GLN	0	0.021	-0.001	21.986	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	370	LEU	0	-0.006	-0.005	22.321	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	371	ARG	1	0.901	0.949	18.322	0.080	0.080	0.000	0.000	0.000	0.000
366	A	372	VAL	0	-0.005	-0.003	16.668	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	373	ALA	0	0.003	-0.009	17.517	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	374	TYR	0	0.018	0.002	19.093	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	375	LEU	0	0.008	-0.006	15.340	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	376	PHE	0	0.003	0.016	13.273	-0.038	-0.038	0.000	0.000	0.000	0.000
371	A	377	LEU	0	-0.012	-0.022	15.034	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	378	ARG	1	0.770	0.883	17.173	0.099	0.099	0.000	0.000	0.000	0.000
373	A	379	ARG	1	0.899	0.955	5.951	0.757	0.757	0.000	0.000	0.000	0.000
374	A	380	LEU	0	0.018	0.004	13.154	-0.033	-0.033	0.000	0.000	0.000	0.000
375	A	381	GLU	-1	-0.911	-0.981	14.271	-0.097	-0.097	0.000	0.000	0.000	0.000
376	A	382	ASN	0	0.002	-0.008	15.292	0.029	0.029	0.000	0.000	0.000	0.000
377	A	383	LEU	0	0.020	0.020	9.206	0.010	0.010	0.000	0.000	0.000	0.000
378	A	384	LEU	0	-0.037	-0.004	12.991	0.018	0.018	0.000	0.000	0.000	0.000
379	A	385	GLN	0	-0.036	-0.016	15.394	0.019	0.019	0.000	0.000	0.000	0.000
380	A	386	SER	0	-0.014	-0.012	12.701	0.011	0.011	0.000	0.000	0.000	0.000
381	A	387	ILE	0	-0.034	0.007	12.634	0.021	0.021	0.000	0.000	0.000	0.000
382	A	388	ASN	0	-0.024	-0.035	14.486	0.018	0.018	0.000	0.000	0.000	0.000
383	A	389	ASP	-1	-0.873	-0.933	17.464	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	390	GLU	-1	-0.948	-0.960	19.245	-0.033	-0.033	0.000	0.000	0.000	0.000
385	A	391	GLN	0	-0.032	-0.049	20.890	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	392	THR	0	-0.044	-0.015	20.180	0.007	0.007	0.000	0.000	0.000	0.000
387	A	393	GLN	0	0.050	-0.001	21.536	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	394	THR	0	-0.074	-0.040	22.677	0.002	0.002	0.000	0.000	0.000	0.000
389	A	395	LEU	0	0.012	0.013	17.629	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	396	PRO	0	0.044	0.039	16.590	0.012	0.012	0.000	0.000	0.000	0.000
391	A	397	SER	0	-0.009	-0.017	19.859	0.000	0.000	0.000	0.000	0.000	0.000
392	A	398	ASP	-1	-0.850	-0.928	18.853	-0.079	-0.079	0.000	0.000	0.000	0.000
393	A	399	GLU	-1	-0.902	-0.969	16.890	-0.097	-0.097	0.000	0.000	0.000	0.000
394	A	400	LEU	0	0.003	0.007	13.820	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	401	ASN	0	0.076	0.023	14.001	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	402	ARG	1	0.881	0.951	13.910	0.037	0.037	0.000	0.000	0.000	0.000
397	A	403	ALA	0	-0.015	-0.006	12.252	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	404	ARG	1	0.768	0.885	9.923	0.026	0.026	0.000	0.000	0.000	0.000
399	A	405	LEU	0	0.011	0.005	8.949	-0.133	-0.133	0.000	0.000	0.000	0.000
400	A	406	ALA	0	-0.030	-0.017	9.499	-0.035	-0.035	0.000	0.000	0.000	0.000
401	A	407	TRP	0	-0.048	-0.029	2.456	-1.056	0.060	1.248	-0.571	-1.792	-0.002
402	A	408	ALA	0	0.065	0.033	4.939	-0.040	0.024	0.000	-0.005	-0.059	0.000
403	A	409	MET	0	-0.099	-0.028	6.206	-0.107	-0.107	0.000	0.000	0.000	0.000
404	A	410	ASP	-1	-0.810	-0.880	3.750	-0.439	-0.093	0.002	-0.088	-0.260	0.000
405	A	411	PHE	0	-0.043	-0.005	5.780	0.253	0.253	0.000	0.000	0.000	0.000
406	A	412	ALA	0	-0.043	-0.019	7.980	0.051	0.051	0.000	0.000	0.000	0.000
407	A	413	ASP	-1	-0.848	-0.946	10.542	-0.073	-0.073	0.000	0.000	0.000	0.000
408	A	414	TRP	0	0.082	0.031	12.956	0.010	0.010	0.000	0.000	0.000	0.000
409	A	415	PRO	0	-0.003	-0.013	15.170	0.004	0.004	0.000	0.000	0.000	0.000
410	A	416	GLN	0	0.037	0.032	12.999	0.007	0.007	0.000	0.000	0.000	0.000
411	A	417	LEU	0	-0.007	0.018	12.078	0.012	0.012	0.000	0.000	0.000	0.000
412	A	418	THR	0	0.000	-0.013	14.679	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	419	GLY	0	0.039	0.052	18.217	0.000	0.000	0.000	0.000	0.000	0.000
414	A	420	ALA	0	0.017	0.002	15.337	0.000	0.000	0.000	0.000	0.000	0.000
415	A	421	LEU	0	0.016	0.026	17.299	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	422	THR	0	-0.013	-0.036	18.458	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	423	ALA	0	-0.011	0.005	20.341	0.000	0.000	0.000	0.000	0.000	0.000
418	A	424	HIS	0	-0.027	-0.014	16.327	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	425	MET	0	-0.030	-0.006	21.178	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	426	THR	0	-0.036	-0.029	23.778	0.002	0.002	0.000	0.000	0.000	0.000
421	A	427	ASN	0	0.012	0.001	23.035	0.004	0.004	0.000	0.000	0.000	0.000
422	A	428	VAL	0	-0.001	0.023	23.866	0.001	0.001	0.000	0.000	0.000	0.000
423	A	429	ARG	1	0.818	0.893	26.679	0.027	0.027	0.000	0.000	0.000	0.000
424	A	430	ARG	1	0.834	0.929	27.708	0.019	0.019	0.000	0.000	0.000	0.000
425	A	431	VAL	0	0.082	0.048	28.626	0.001	0.001	0.000	0.000	0.000	0.000
426	A	432	PHE	0	-0.031	-0.012	30.796	0.001	0.001	0.000	0.000	0.000	0.000
427	A	433	ASN	0	-0.040	-0.043	32.469	0.001	0.001	0.000	0.000	0.000	0.000
428	A	434	GLU	-1	-0.883	-0.940	34.627	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	435	LEU	0	-0.019	0.015	33.899	0.001	0.001	0.000	0.000	0.000	0.000
430	A	436	ILE	0	-0.042	-0.037	36.415	0.001	0.001	0.000	0.000	0.000	0.000
431	A	437	GLY	0	0.045	0.039	40.022	0.000	0.000	0.000	0.000	0.000	0.000
432	A	438	NME	0	-0.033	-0.013	41.263	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 )