FMO DATABASE

FMODB ID: VR831

Calculation Name: 3G4O-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G4O

Chain ID: A

ChEMBL ID:

UniProt ID: P09167

Base Structure: X-ray

Registration Date: 2021-09-07

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	441
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6808755.571863
FMO2-HF: Nuclear repulsion	6638026.669643
FMO2-HF: Total energy	-170728.90222
FMO2-MP2: Total energy	-171231.824507

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:ACE )

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

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.
1.337	2.511	0.013	-0.549	-0.638	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.023

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	-0.044	0.008	3.418	0.733	1.907	0.013	-0.549	-0.638	-0.002
4	A	4	VAL	0	0.036	0.012	6.021	-0.044	-0.044	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.024	-0.010	9.014	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.058	0.007	12.072	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.846	-0.878	15.222	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.014	-0.017	13.689	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.020	0.009	15.294	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.815	0.892	17.957	0.207	0.207	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.027	21.460	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.024	0.013	22.166	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.006	-0.010	26.257	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.016	-0.006	27.250	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	0.028	30.075	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.042	-0.006	26.126	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.016	0.001	23.903	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	0.022	24.122	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	75	CYS	0	-0.099	-0.030	18.736	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.021	0.011	24.032	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.827	-0.936	23.443	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.915	0.959	21.019	0.189	0.189	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.049	0.002	19.083	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.838	0.925	11.504	0.527	0.527	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.070	0.000	17.831	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.023	0.005	14.270	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.054	0.031	11.201	0.086	0.086	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.996	0.991	14.792	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.894	-0.955	10.950	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.783	-0.902	9.582	-0.485	-0.485	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.023	0.022	11.602	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.011	-0.002	14.002	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.093	-0.070	10.245	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.015	0.011	11.815	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.930	0.987	14.401	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.029	-0.009	17.802	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.035	-0.019	15.861	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.028	0.020	16.530	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.026	0.006	19.930	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.008	0.005	22.287	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.074	-0.030	21.135	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.106	-0.017	24.242	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.049	0.012	26.829	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.056	0.015	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.019	-0.003	30.982	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.000	0.025	26.619	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.011	-0.003	27.506	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.019	-0.024	24.186	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.005	0.008	23.930	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	-0.014	17.935	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.022	-0.018	17.280	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.040	-0.029	17.835	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.034	0.022	21.305	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.002	0.004	20.336	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.023	-0.001	22.454	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.000	19.870	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.060	-0.015	23.165	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.043	0.033	25.377	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.038	0.004	26.664	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.005	0.013	28.050	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.079	-0.049	28.738	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.007	-0.005	27.281	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	0.017	24.097	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.930	-0.972	22.728	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.044	-0.022	17.660	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.925	0.960	21.900	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.037	0.012	24.063	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.012	-0.010	25.230	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.045	-0.020	26.725	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.016	26.905	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.019	-0.008	28.293	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	0.015	27.202	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.028	0.011	21.668	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.053	0.016	19.359	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.060	0.028	10.878	0.048	0.048	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.011	0.016	15.165	0.010	0.010	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.036	-0.036	14.654	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.053	-0.029	14.243	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.017	0.011	11.045	0.059	0.059	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.018	0.010	13.597	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.027	0.007	9.575	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.038	-0.010	10.081	0.107	0.107	0.000	0.000	0.000	0.000
83	A	84	GLH	0	-0.013	-0.031	11.572	0.087	0.087	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.008	0.011	13.165	0.020	0.020	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.025	0.018	12.827	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.016	-0.020	15.029	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.025	-0.003	16.875	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.028	0.009	19.082	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.026	0.001	21.835	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.069	-0.026	25.413	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.884	-0.942	27.640	0.017	0.017	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.053	-0.029	30.706	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.030	-0.025	34.075	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.754	-0.894	37.245	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.042	-0.031	40.038	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.811	-0.906	42.842	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.774	-0.875	41.661	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.032	-0.024	41.621	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.835	-0.925	42.413	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.072	-0.037	36.970	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.013	0.015	37.300	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.046	0.026	37.710	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.925	0.970	36.136	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.018	0.024	31.218	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.002	-0.006	33.378	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	HIS	1	0.797	0.889	35.744	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.777	-0.872	31.031	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.019	0.005	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.031	0.004	27.041	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.107	-0.062	26.371	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.036	0.024	27.561	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.011	0.022	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.847	0.941	27.486	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.019	-0.009	24.704	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.021	-0.002	26.354	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.010	-0.002	29.026	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.014	-0.016	25.184	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.009	0.023	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.033	0.010	26.573	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.030	0.010	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.025	-0.028	22.730	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.017	-0.008	26.208	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.021	0.010	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.057	-0.010	30.894	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.026	-0.013	33.054	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.012	0.001	35.704	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.014	0.013	32.315	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.040	-0.006	33.761	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.018	-0.004	36.266	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.046	0.042	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.076	-0.036	41.745	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.044	-0.030	35.673	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.003	0.008	35.569	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.040	-0.005	30.868	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.015	0.001	29.543	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.011	-0.022	31.027	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.902	-0.957	32.171	0.022	0.022	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.785	-0.878	35.123	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.034	-0.002	34.748	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.816	-0.879	38.322	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.032	-0.037	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.020	-0.006	40.669	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.924	0.972	42.939	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.856	-0.937	44.328	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.001	0.000	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.936	-0.972	43.383	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.006	-0.007	41.224	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	TRP	0	-0.057	-0.054	38.838	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.012	0.000	39.354	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.002	0.005	35.314	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.919	0.949	37.973	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.008	0.014	38.788	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.018	0.010	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.049	-0.060	42.903	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.891	-0.918	45.132	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.033	-0.017	46.985	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.010	-0.009	48.373	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.026	0.012	41.505	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.863	-0.915	43.150	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.009	-0.012	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.031	-0.040	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.887	0.933	41.856	0.019	0.019	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.051	0.037	42.547	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.911	-0.966	42.694	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.743	0.864	39.790	0.004	0.004	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.058	-0.023	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.042	-0.012	37.949	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.010	-0.004	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.865	0.944	36.283	0.017	0.017	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.008	0.003	33.987	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.035	-0.006	36.812	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.034	-0.003	37.609	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.010	-0.001	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.002	0.011	36.742	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.043	-0.060	36.067	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASN	0	0.035	0.013	33.347	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.006	0.002	34.672	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.785	-0.897	31.036	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.003	0.007	34.166	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.882	-0.940	31.303	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.150	-0.073	31.907	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	PHE	0	-0.012	-0.006	32.871	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.936	0.979	33.241	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	186	HIS	1	0.867	0.914	36.956	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.023	-0.014	40.083	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.890	-0.946	42.419	0.021	0.021	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.069	-0.040	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.000	0.003	46.731	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.007	-0.007	50.491	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.002	0.015	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.892	-0.924	51.461	0.010	0.010	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.926	0.953	51.547	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	195	GLN	0	-0.013	-0.001	55.073	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.056	-0.023	58.790	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.022	-0.004	60.632	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.896	0.950	63.268	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.002	-0.001	63.463	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.002	0.002	65.051	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.032	0.007	66.177	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.007	-0.019	68.736	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.042	0.001	70.298	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.038	0.022	68.459	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.036	-0.030	70.542	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.033	-0.014	71.831	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.869	-0.952	73.888	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.032	-0.016	75.354	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.833	-0.938	76.266	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.017	-0.036	72.617	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.051	-0.009	69.139	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	GLN	0	0.021	0.017	69.223	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.004	-0.027	63.450	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.005	0.006	62.887	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.005	-0.002	63.966	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.867	-0.953	60.314	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.051	-0.030	62.909	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.035	-0.012	60.422	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.066	0.023	60.442	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.883	0.958	59.997	0.006	0.006	0.000	0.000	0.000	0.000
219	A	221	TYR	0	0.000	0.004	56.413	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.792	-0.875	59.831	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.049	-0.027	55.177	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.045	0.021	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.064	-0.031	51.375	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ASN	0	0.035	0.031	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	TRP	0	0.015	0.004	48.566	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.020	-0.015	51.892	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.837	0.923	45.574	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.008	0.015	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	ASN	0	-0.015	-0.006	46.611	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.009	0.004	45.060	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.011	0.012	43.734	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.113	0.055	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.014	0.006	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.019	-0.027	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.936	-0.976	44.205	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.846	0.916	42.839	0.007	0.007	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.051	0.011	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.026	-0.004	40.160	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.034	0.024	37.760	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.948	0.963	33.612	0.036	0.036	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.037	-0.039	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.937	0.997	39.351	0.016	0.016	0.000	0.000	0.000	0.000
243	A	245	PHE	0	-0.027	-0.015	39.328	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.966	0.971	41.391	0.008	0.008	0.000	0.000	0.000	0.000
245	A	247	TRP	0	-0.011	-0.014	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.007	0.006	39.434	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.013	0.015	41.481	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.037	-0.014	41.711	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.004	0.008	43.508	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.930	-0.982	45.265	0.008	0.008	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.056	-0.034	47.968	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.914	-0.939	48.263	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.003	0.004	46.552	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.043	-0.018	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.032	0.021	47.128	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.983	-0.998	45.603	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.008	0.012	43.064	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.071	0.031	44.094	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.009	-0.013	41.700	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.086	-0.045	42.355	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.040	0.020	44.056	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.027	-0.007	45.115	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.062	0.029	42.064	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.025	0.003	45.208	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.083	-0.041	48.136	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	GLN	0	-0.016	-0.001	45.396	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	ASN	0	0.026	-0.002	48.777	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.059	0.024	51.126	0.001	0.001	0.000	0.000	0.000	0.000
269	A	271	GLY	0	-0.065	-0.019	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.043	-0.025	54.628	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.034	-0.002	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.074	0.014	56.363	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.083	-0.028	54.007	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	SER	0	0.022	0.000	56.932	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.066	-0.012	53.820	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.032	-0.073	56.288	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	GLN	0	0.005	0.055	54.516	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.003	-0.027	56.900	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.037	0.027	57.513	0.000	0.000	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.926	0.989	57.211	0.006	0.006	0.000	0.000	0.000	0.000
281	A	283	PRO	0	-0.012	0.011	61.004	0.000	0.000	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.023	-0.029	62.845	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	285	VAL	0	-0.018	0.018	65.293	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.049	0.009	68.511	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.012	0.022	70.922	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.909	0.981	74.438	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.029	-0.016	72.739	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.870	0.952	72.384	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.014	-0.002	66.160	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	PRO	0	0.001	0.023	66.546	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.020	0.013	65.112	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	LYS	1	0.919	0.956	61.199	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.006	0.001	60.807	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.858	-0.911	59.124	0.004	0.004	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.006	0.000	59.552	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.023	-0.034	56.386	0.001	0.001	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.959	0.982	57.819	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	300	ALA	0	-0.009	0.001	53.271	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.902	-0.950	53.208	0.005	0.005	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.028	0.014	47.911	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.015	-0.023	49.950	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	TYR	0	-0.007	0.005	43.600	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	PRO	0	0.051	0.067	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.015	-0.048	41.397	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.898	-0.975	36.394	0.017	0.017	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.034	0.012	36.510	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	LYS	1	0.886	0.937	31.498	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.003	-0.002	34.346	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.862	-0.922	30.262	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.023	-0.013	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.085	-0.030	31.501	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.040	0.004	29.787	0.002	0.002	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.869	-0.927	32.918	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.010	-0.016	29.712	0.004	0.004	0.000	0.000	0.000	0.000
315	A	317	THR	0	0.008	-0.005	33.489	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.023	0.001	30.372	0.003	0.003	0.000	0.000	0.000	0.000
317	A	319	SER	0	0.002	-0.001	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	320	GLY	0	0.078	0.024	38.126	0.003	0.003	0.000	0.000	0.000	0.000
319	A	321	PHE	0	-0.048	-0.010	38.341	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.010	0.001	33.763	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	ARG	1	0.884	0.939	29.257	0.034	0.034	0.000	0.000	0.000	0.000
322	A	324	TRP	0	-0.034	-0.023	34.936	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	325	GLY	0	0.029	0.029	34.251	0.001	0.001	0.000	0.000	0.000	0.000
324	A	326	GLY	0	-0.011	-0.019	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	ASN	0	-0.048	-0.033	30.217	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ALA	0	0.057	0.014	26.904	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	329	TRP	0	0.010	0.021	28.651	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	330	TYR	0	0.017	0.001	30.068	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.036	-0.010	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	332	HIS	1	0.758	0.881	28.120	0.078	0.078	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.005	0.025	33.245	0.003	0.003	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.769	-0.895	36.039	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	335	ASN	0	-0.042	-0.037	38.204	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	ARG	1	0.902	0.967	39.184	0.026	0.026	0.000	0.000	0.000	0.000
335	A	337	PRO	0	0.026	0.037	38.461	0.003	0.003	0.000	0.000	0.000	0.000
336	A	338	ASN	0	0.049	-0.005	39.524	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	TRP	0	-0.013	-0.014	35.029	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	ASN	0	-0.001	-0.022	37.760	0.004	0.004	0.000	0.000	0.000	0.000
339	A	341	HIS	0	-0.021	-0.001	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	342	THR	0	-0.025	0.001	34.236	0.002	0.002	0.000	0.000	0.000	0.000
341	A	343	PHE	0	-0.012	-0.016	28.398	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.011	0.002	30.902	0.005	0.005	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.063	-0.016	27.569	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.078	0.014	28.450	0.006	0.006	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.043	-0.017	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	348	TYR	0	-0.021	0.002	27.840	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.979	1.009	29.851	0.042	0.042	0.000	0.000	0.000	0.000
348	A	350	ASP	-1	-0.839	-0.939	31.872	-0.055	-0.055	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.884	0.942	29.273	0.090	0.090	0.000	0.000	0.000	0.000
350	A	352	ALA	0	0.054	0.039	29.375	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	353	SER	0	-0.008	0.001	31.141	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	SER	0	0.041	0.025	26.343	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ILE	0	0.080	0.030	22.362	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	356	ARG	1	0.946	0.972	18.061	0.078	0.078	0.000	0.000	0.000	0.000
355	A	357	TYR	0	-0.020	-0.011	21.706	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	358	GLN	0	-0.010	-0.026	23.387	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	359	TRP	0	-0.058	-0.022	15.557	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.855	-0.938	17.839	-0.223	-0.223	0.000	0.000	0.000	0.000
359	A	361	LYS	1	0.864	0.938	19.637	0.140	0.140	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.881	0.953	15.002	0.282	0.282	0.000	0.000	0.000	0.000
361	A	363	TYR	0	-0.038	-0.017	15.888	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.012	-0.003	21.351	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	PRO	0	0.082	0.038	24.587	0.011	0.011	0.000	0.000	0.000	0.000
364	A	366	GLY	0	-0.015	-0.005	27.463	0.008	0.008	0.000	0.000	0.000	0.000
365	A	367	GLU	-1	-0.899	-0.961	26.393	-0.104	-0.104	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.055	-0.013	25.709	0.005	0.005	0.000	0.000	0.000	0.000
367	A	369	LYS	1	0.934	0.969	28.494	0.085	0.085	0.000	0.000	0.000	0.000
368	A	370	TRP	0	0.023	0.010	29.438	0.004	0.004	0.000	0.000	0.000	0.000
369	A	371	TRP	0	-0.001	-0.002	27.029	0.002	0.002	0.000	0.000	0.000	0.000
370	A	372	ASP	-1	-0.842	-0.911	24.864	-0.122	-0.122	0.000	0.000	0.000	0.000
371	A	373	TRP	0	0.040	-0.018	21.128	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	374	ASN	0	0.040	0.026	19.506	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	375	TRP	0	0.004	0.029	20.803	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.013	-0.036	21.551	0.007	0.007	0.000	0.000	0.000	0.000
375	A	377	ILE	0	-0.026	-0.007	16.106	0.008	0.008	0.000	0.000	0.000	0.000
376	A	378	GLN	0	-0.050	-0.025	18.699	0.018	0.018	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.041	-0.010	20.335	0.018	0.018	0.000	0.000	0.000	0.000
378	A	380	ASN	0	0.000	0.004	20.708	0.018	0.018	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.035	0.024	16.570	0.015	0.015	0.000	0.000	0.000	0.000
380	A	382	LEU	0	0.012	-0.012	10.882	0.006	0.006	0.000	0.000	0.000	0.000
381	A	383	SER	0	0.033	0.007	11.885	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.007	0.013	13.607	0.025	0.025	0.000	0.000	0.000	0.000
383	A	385	MET	0	-0.007	0.010	17.261	0.011	0.011	0.000	0.000	0.000	0.000
384	A	386	GLN	0	-0.038	-0.001	10.493	0.025	0.025	0.000	0.000	0.000	0.000
385	A	387	ASN	0	0.033	0.007	14.796	0.001	0.001	0.000	0.000	0.000	0.000
386	A	388	ASN	0	-0.043	-0.021	17.192	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	389	LEU	0	0.034	0.004	19.173	0.004	0.004	0.000	0.000	0.000	0.000
388	A	390	ALA	0	-0.010	-0.007	17.149	0.003	0.003	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.901	0.940	19.261	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	392	VAL	0	-0.005	0.011	22.240	0.002	0.002	0.000	0.000	0.000	0.000
391	A	393	LEU	0	-0.046	-0.026	21.362	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	394	ARG	1	0.887	0.961	21.887	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	395	PRO	0	0.005	0.006	22.856	0.001	0.001	0.000	0.000	0.000	0.000
394	A	396	VAL	0	0.035	0.026	26.056	0.007	0.007	0.000	0.000	0.000	0.000
395	A	397	ARG	1	0.820	0.890	28.684	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.019	0.016	31.492	0.003	0.003	0.000	0.000	0.000	0.000
397	A	399	GLY	0	-0.007	0.010	35.127	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	400	ILE	0	-0.014	-0.007	36.894	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	401	THR	0	-0.005	-0.006	39.945	0.001	0.001	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.056	0.034	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	403	ASP	-1	-0.926	-0.946	45.298	0.010	0.010	0.000	0.000	0.000	0.000
402	A	404	PHE	0	0.000	-0.015	46.425	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	405	SER	0	-0.018	-0.013	48.374	0.001	0.001	0.000	0.000	0.000	0.000
404	A	406	ALA	0	-0.018	-0.017	50.217	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	407	GLU	-1	-0.859	-0.947	52.180	0.003	0.003	0.000	0.000	0.000	0.000
406	A	408	SER	0	-0.072	-0.041	52.262	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	409	GLN	0	0.032	0.017	55.182	0.000	0.000	0.000	0.000	0.000	0.000
408	A	410	PHE	0	0.015	-0.005	52.701	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.005	-0.002	56.611	0.001	0.001	0.000	0.000	0.000	0.000
410	A	412	GLY	0	0.019	0.020	55.425	0.000	0.000	0.000	0.000	0.000	0.000
411	A	413	ASN	0	-0.011	-0.034	52.649	0.000	0.000	0.000	0.000	0.000	0.000
412	A	414	ILE	0	-0.027	-0.008	56.725	0.000	0.000	0.000	0.000	0.000	0.000
413	A	415	GLU	-1	-0.922	-0.953	57.708	0.002	0.002	0.000	0.000	0.000	0.000
414	A	416	ILE	0	-0.032	-0.026	60.126	0.000	0.000	0.000	0.000	0.000	0.000
415	A	417	GLY	0	0.006	0.002	61.972	0.000	0.000	0.000	0.000	0.000	0.000
416	A	418	ALA	0	-0.031	-0.027	64.161	0.000	0.000	0.000	0.000	0.000	0.000
417	A	419	PRO	0	0.021	-0.004	66.324	0.000	0.000	0.000	0.000	0.000	0.000
418	A	420	VAL	0	-0.048	-0.023	69.281	0.000	0.000	0.000	0.000	0.000	0.000
419	A	421	PRO	0	0.014	0.006	72.933	0.000	0.000	0.000	0.000	0.000	0.000
420	A	422	LEU	0	-0.033	0.005	76.046	0.000	0.000	0.000	0.000	0.000	0.000
421	A	423	NME	0	-0.001	0.011	77.518	0.000	0.000	0.000	0.000	0.000	0.000
422	A	444	ACE	0	0.011	0.000	72.732	0.000	0.000	0.000	0.000	0.000	0.000
423	A	445	ILE	0	-0.063	-0.018	68.224	0.000	0.000	0.000	0.000	0.000	0.000
424	A	446	PRO	0	0.012	0.019	71.994	0.000	0.000	0.000	0.000	0.000	0.000
425	A	447	LEU	0	0.012	-0.005	68.060	0.000	0.000	0.000	0.000	0.000	0.000
426	A	448	ASP	-1	-0.858	-0.926	71.626	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	449	ALA	0	0.015	0.000	70.924	0.000	0.000	0.000	0.000	0.000	0.000
428	A	450	GLN	0	-0.013	-0.012	71.200	0.000	0.000	0.000	0.000	0.000	0.000
429	A	451	GLU	-1	-0.878	-0.929	70.532	0.001	0.001	0.000	0.000	0.000	0.000
430	A	452	LEU	0	-0.016	-0.033	66.237	0.000	0.000	0.000	0.000	0.000	0.000
431	A	453	SER	0	-0.024	0.000	67.069	0.000	0.000	0.000	0.000	0.000	0.000
432	A	454	GLY	0	-0.014	-0.004	67.966	0.000	0.000	0.000	0.000	0.000	0.000
433	A	455	LEU	0	-0.062	-0.038	65.574	0.000	0.000	0.000	0.000	0.000	0.000
434	A	456	GLY	0	-0.022	0.004	63.357	0.000	0.000	0.000	0.000	0.000	0.000
435	A	457	PHE	0	-0.050	-0.010	59.393	0.000	0.000	0.000	0.000	0.000	0.000
436	A	458	ASN	0	0.045	0.018	64.022	0.000	0.000	0.000	0.000	0.000	0.000
437	A	459	ASN	0	0.016	-0.008	64.511	0.000	0.000	0.000	0.000	0.000	0.000
438	A	460	VAL	0	0.009	0.016	64.404	0.000	0.000	0.000	0.000	0.000	0.000
439	A	461	SER	0	-0.052	-0.014	65.566	0.000	0.000	0.000	0.000	0.000	0.000
440	A	462	LEU	0	0.011	-0.011	64.942	0.000	0.000	0.000	0.000	0.000	0.000
441	A	463	NME	0	-0.033	-0.003	65.637	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:ACE )