FMO DATABASE

FMODB ID: R87L8

Calculation Name: 1BPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BPO

Chain ID: A

ChEMBL ID:

UniProt ID: P11442

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	OptH
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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8840895.837787
FMO2-HF: Nuclear repulsion	8649569.74231
FMO2-HF: Total energy	-191326.095478
FMO2-MP2: Total energy	-191881.788112

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.
2.502	4.658	1.261	0.381	-3.798	-0.01

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 : 0.019 / q_NPA : 0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLN	0	-0.015	-0.011	2.661	2.919	4.901	1.263	0.413	-3.658	-0.010
4	A	4	ILE	0	0.025	0.031	6.058	0.092	0.092	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.002	0.000	5.649	0.277	0.277	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.020	0.007	7.714	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.015	-0.002	9.117	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.906	0.946	11.200	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.049	-0.046	10.987	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.018	0.008	13.478	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.882	-0.947	16.560	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.028	-0.025	19.088	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.018	-0.005	22.552	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.011	0.016	22.052	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	0.000	25.083	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.048	0.014	27.001	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.010	0.032	25.671	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.075	-0.029	29.596	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.040	-0.032	32.073	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.066	-0.019	31.663	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.004	-0.016	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.038	-0.001	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.064	-0.020	30.802	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.091	-0.063	33.493	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.037	0.048	27.060	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.034	0.002	28.914	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.002	0.003	29.667	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.011	0.012	31.026	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.002	0.017	33.543	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.027	0.010	28.810	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.029	-0.010	31.500	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.025	0.010	24.626	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.879	-0.939	29.592	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.043	-0.038	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.848	-0.917	26.594	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.971	0.981	28.251	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.009	-0.005	31.595	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.002	0.010	27.344	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.086	-0.037	31.631	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.031	0.020	31.879	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.846	0.922	35.172	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.735	-0.876	35.737	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.866	0.933	39.226	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.003	0.006	40.714	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.042	0.031	42.978	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.883	-0.956	45.464	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.001	-0.016	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.005	0.011	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.015	-0.002	42.092	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.026	-0.006	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.011	-0.015	35.968	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.033	-0.029	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.021	0.002	30.736	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.742	-0.867	32.966	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.029	-0.032	26.582	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.113	-0.060	29.693	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.815	-0.901	32.032	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.036	-0.014	28.368	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.042	-0.018	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.097	-0.062	32.603	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.025	-0.004	34.118	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.023	0.041	36.481	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.884	0.922	37.174	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.866	0.927	41.536	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.011	0.039	43.915	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.016	-0.036	43.854	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.018	0.015	44.581	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.024	-0.015	43.126	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.829	-0.903	43.049	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.055	-0.028	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.053	0.015	38.782	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.029	0.030	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.039	0.004	35.873	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.049	0.043	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.020	-0.008	34.053	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.001	-0.016	34.448	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.017	0.031	36.869	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.946	0.985	38.641	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.004	-0.007	40.884	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.033	-0.029	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.022	0.012	41.078	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.044	-0.022	41.902	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.923	0.972	42.579	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.012	0.005	45.062	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.051	0.010	46.861	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.882	0.940	47.692	0.019	0.019	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.053	-0.003	49.661	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.032	0.000	45.506	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.038	-0.013	46.812	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.017	0.012	45.000	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.094	-0.004	45.812	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.127	0.072	45.368	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.030	-0.029	41.737	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.893	-0.963	44.370	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.000	0.009	45.482	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.838	0.896	47.086	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.086	0.050	49.627	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.846	0.911	49.903	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.023	0.015	46.255	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.870	0.954	49.483	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.034	-0.031	49.855	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.043	0.003	50.492	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.027	-0.007	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.028	0.007	47.036	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.006	0.011	51.309	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.842	-0.952	49.108	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.920	-0.975	46.633	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.080	-0.034	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.011	-0.016	40.412	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.057	-0.007	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.049	-0.044	37.806	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.947	0.961	31.421	0.036	0.036	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.043	-0.001	36.273	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.040	-0.020	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.008	-0.020	36.852	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.055	0.016	36.834	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.016	0.001	39.344	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.023	0.037	41.040	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.024	0.001	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.047	0.028	38.881	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.049	-0.031	40.419	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.049	0.023	38.762	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.045	0.013	41.944	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.936	-0.974	43.731	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.041	0.004	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.044	0.023	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.059	0.052	40.750	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.001	-0.005	43.704	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.080	0.088	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.026	-0.007	44.409	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.065	0.051	45.004	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.067	-0.027	43.247	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.816	-0.930	46.817	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.035	-0.022	49.460	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.857	-0.937	52.997	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.105	-0.024	51.094	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.071	0.017	52.144	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.044	-0.028	48.266	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.021	0.017	48.324	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.786	0.889	47.805	0.024	0.024	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.029	-0.009	43.829	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.059	-0.053	40.081	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.777	-0.880	46.208	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.854	0.924	40.972	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.063	0.093	41.422	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.051	0.009	42.842	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.088	38.947	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.051	-0.029	37.084	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.007	39.743	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.013	0.010	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	CYS	0	-0.075	-0.015	36.531	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.036	-0.013	33.440	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.046	0.014	34.521	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.001	-0.011	29.239	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.010	-0.013	29.355	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.024	-0.066	32.366	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.840	0.912	26.395	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.005	0.018	33.622	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.716	-0.847	33.912	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.066	0.024	34.733	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.918	0.955	36.114	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.001	-0.010	38.454	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.805	0.883	39.701	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.021	0.019	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.039	-0.017	37.382	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.006	-0.002	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.001	0.011	35.350	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.010	0.001	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.014	0.008	33.509	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.001	0.012	29.389	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.004	0.003	32.861	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.003	0.001	33.414	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.039	0.012	34.093	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.051	0.030	34.589	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.013	-0.001	29.738	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.892	0.950	24.166	0.090	0.090	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.011	0.002	27.739	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.022	0.001	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.000	30.231	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.006	-0.010	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.018	0.014	29.635	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.021	0.025	34.464	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.007	-0.001	35.020	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.034	-0.012	37.569	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.049	-0.017	40.653	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.010	42.464	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.800	-0.884	44.612	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.941	41.819	0.039	0.039	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.953	0.968	46.846	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.054	0.055	43.588	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.053	-0.031	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.045	-0.005	37.973	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.011	-0.002	38.075	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.007	-0.007	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.868	-0.916	30.824	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.030	-0.070	28.788	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	HIS	0	-0.043	-0.030	25.308	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.007	0.004	23.874	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.039	0.006	25.988	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.058	-0.025	26.025	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.005	0.011	28.010	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.020	0.009	27.494	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.024	0.016	29.625	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.027	-0.002	26.336	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.882	0.953	30.747	0.032	0.032	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.044	0.008	30.531	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.943	-0.976	28.359	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.016	0.014	31.471	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.031	-0.003	34.958	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.081	0.015	36.512	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.958	-0.947	38.040	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.934	-0.972	33.904	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.045	0.012	32.653	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.037	-0.015	33.722	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.038	-0.026	28.035	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.006	0.002	30.540	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	CYS	0	-0.022	-0.003	23.756	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.033	-0.006	26.349	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.031	0.007	22.430	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.008	0.022	24.186	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.842	0.920	20.178	0.124	0.124	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.035	0.043	24.444	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.038	0.013	27.962	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.017	-0.011	26.807	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.049	-0.028	23.757	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.011	-0.017	21.165	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.874	0.940	21.500	0.127	0.127	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.000	0.001	20.022	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.018	0.006	22.986	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.056	0.036	22.498	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.049	-0.028	26.881	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.792	-0.887	30.577	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.023	33.377	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.031	-0.040	36.136	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.070	-0.049	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.020	0.021	38.139	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.058	0.046	38.580	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.001	-0.028	41.659	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.005	0.009	43.069	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.061	-0.022	37.793	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.028	-0.018	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.041	0.017	36.019	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.027	-0.012	26.515	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.068	-0.029	29.185	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.912	0.960	27.905	0.084	0.084	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.882	0.944	24.007	0.091	0.091	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.077	-0.058	24.577	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.019	0.052	18.106	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.867	-0.945	18.679	-0.171	-0.171	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.094	-0.036	17.151	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.034	0.001	11.632	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.012	-0.028	15.731	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.001	0.028	12.688	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.050	0.007	14.658	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.852	-0.938	12.957	-0.233	-0.233	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.048	0.007	15.554	0.014	0.014	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.018	-0.018	17.385	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.028	-0.006	21.022	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.708	-0.838	17.447	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.059	-0.038	20.770	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.026	-0.012	20.897	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.001	-0.003	21.483	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.000	0.015	21.599	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	-0.005	21.261	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.004	0.009	21.656	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.022	0.008	21.536	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.022	0.009	21.257	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.805	-0.935	23.097	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.887	0.966	23.563	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.055	-0.067	20.476	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.790	-0.890	21.926	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.005	0.001	17.035	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.033	-0.013	19.652	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.006	-0.005	15.752	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.024	-0.019	17.033	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.029	0.011	16.417	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.066	-0.056	16.414	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.966	0.993	18.677	0.078	0.078	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.052	-0.057	17.461	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.027	0.029	16.027	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.025	-0.003	11.175	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.005	0.003	11.220	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	HIS	1	0.846	0.925	11.832	0.170	0.170	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.023	0.029	12.665	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.033	0.007	14.457	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.728	-0.851	17.244	-0.101	-0.101	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.034	-0.004	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.800	-0.913	22.748	-0.086	-0.086	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.044	-0.015	20.052	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.026	-0.004	20.453	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.021	-0.046	14.718	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.076	-0.038	12.401	0.026	0.026	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.021	0.018	12.140	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	TYR	0	0.049	0.007	5.278	-0.150	-0.150	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.010	-0.011	8.565	0.017	0.017	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.023	0.030	4.704	-0.081	-0.039	-0.001	0.000	-0.040	0.000
297	A	297	ARG	1	0.835	0.931	8.195	0.227	0.227	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.013	0.019	9.659	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.013	-0.016	11.919	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.011	-0.009	14.993	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.835	-0.935	16.730	-0.060	-0.060	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.049	-0.007	18.855	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.035	0.007	17.095	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.063	-0.031	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.051	0.020	24.216	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.045	-0.033	21.783	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.013	0.017	24.030	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.028	0.029	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.028	-0.045	21.502	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.841	-0.940	24.049	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.032	-0.010	24.834	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.025	-0.015	20.276	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.022	0.011	21.411	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.006	-0.020	19.617	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.077	-0.022	17.913	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.053	0.008	19.405	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.000	-0.022	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.016	0.021	22.136	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.028	-0.019	18.928	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.936	0.944	22.491	0.056	0.056	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.869	0.958	20.906	0.062	0.062	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.068	0.039	24.059	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.020	0.008	17.550	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.025	0.022	22.139	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.006	0.001	16.540	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.015	0.011	17.690	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.006	-0.002	13.232	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	CYS	0	-0.042	-0.008	14.908	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.062	0.050	14.563	0.011	0.011	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.831	-0.906	13.343	0.092	0.092	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.890	-0.953	15.372	0.012	0.012	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.894	-0.940	17.225	0.053	0.053	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.052	-0.022	11.485	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.035	-0.022	13.030	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.059	0.042	13.932	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.043	0.017	13.162	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.008	-0.018	6.385	-0.125	-0.125	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.032	-0.016	9.595	-0.207	-0.207	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.014	-0.013	11.460	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.042	-0.014	9.241	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.085	-0.024	4.354	-0.272	-0.140	-0.001	-0.032	-0.100	0.000
342	A	342	LEU	0	-0.056	-0.023	6.448	-0.331	-0.331	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.015	0.000	7.152	0.217	0.217	0.000	0.000	0.000	0.000
344	A	344	ASN	0	0.010	0.025	10.774	0.104	0.104	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.053	-0.014	13.944	0.031	0.031	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.904	-0.938	16.235	-0.124	-0.124	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.029	-0.012	15.352	0.019	0.019	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.011	0.003	15.556	0.023	0.023	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.017	-0.006	17.491	0.027	0.027	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.909	0.974	20.936	0.085	0.085	0.000	0.000	0.000	0.000
351	A	351	MET	0	0.021	0.022	17.599	0.012	0.012	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.005	-0.001	20.399	0.012	0.012	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.002	-0.004	22.045	0.010	0.010	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.726	0.872	21.227	0.085	0.085	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.024	-0.012	23.027	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	ASN	0	0.024	0.011	24.999	0.009	0.009	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.025	-0.024	19.637	0.007	0.007	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.028	0.010	21.119	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.058	0.025	18.422	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.003	0.001	17.969	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.847	-0.938	19.994	0.016	0.016	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.802	-0.900	19.438	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.025	-0.019	17.345	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.043	0.012	21.697	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.019	0.027	24.960	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.840	0.911	19.941	0.026	0.026	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.982	1.004	25.074	0.058	0.058	0.000	0.000	0.000	0.000
368	A	368	PHE	0	0.027	0.025	26.788	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.030	-0.034	28.450	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.017	-0.008	28.157	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.009	0.009	30.170	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	PHE	0	0.011	-0.007	32.505	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.041	-0.012	33.350	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	GLN	0	-0.064	-0.038	31.733	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.029	0.028	35.913	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.001	-0.003	34.719	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.019	-0.022	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.066	0.045	37.990	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.878	-0.923	31.999	-0.041	-0.041	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.040	-0.044	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.013	0.008	33.557	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.936	0.976	31.273	0.046	0.046	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.048	-0.037	28.329	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.005	-0.007	30.360	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.032	-0.008	32.420	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.032	-0.019	30.191	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.023	0.010	27.288	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	PRO	0	-0.012	-0.008	24.178	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.863	0.927	24.640	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.028	0.032	28.877	0.004	0.004	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.004	0.009	26.027	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.018	-0.004	28.740	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.797	0.933	31.627	0.005	0.005	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.015	-0.005	33.053	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.047	-0.003	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.895	-0.950	35.419	0.011	0.011	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.024	-0.028	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	ILE	0	0.021	0.019	36.690	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.956	0.968	39.378	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.871	0.969	33.826	0.004	0.004	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.015	-0.008	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	GLN	0	-0.074	-0.046	41.030	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.038	-0.007	41.892	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.080	-0.027	41.458	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	PRO	0	-0.002	0.005	44.157	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.009	-0.008	47.450	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.021	-0.057	49.114	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	PRO	0	0.019	0.014	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.040	0.046	53.227	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.017	0.004	47.642	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.005	0.008	46.911	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	SER	0	0.012	-0.003	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	0.096	0.034	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.016	0.014	41.529	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.031	0.016	43.171	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.021	-0.012	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.003	0.006	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.040	-0.018	40.339	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.014	0.009	42.805	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.059	0.020	36.810	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.090	-0.030	37.228	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.025	-0.026	40.048	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ASP	-1	-0.973	-0.964	41.040	-0.017	-0.017	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.082	-0.053	34.550	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	GLY	0	0.001	0.006	39.143	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.039	-0.020	40.813	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.043	-0.029	40.680	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ASN	0	0.076	0.039	38.460	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	LYS	1	1.007	1.004	42.023	-0.009	-0.009	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.010	0.007	41.803	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.713	-0.852	38.596	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	432	SER	0	0.014	0.002	43.409	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.004	0.029	46.524	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.880	-0.961	44.953	0.002	0.002	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.081	-0.006	46.327	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	CYS	0	0.000	-0.024	48.074	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.937	0.989	48.971	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	438	PRO	0	-0.001	0.009	50.787	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.023	0.005	52.374	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.002	-0.009	54.744	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	GLN	0	-0.036	-0.021	56.558	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	GLN	0	-0.080	-0.028	56.079	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.058	0.026	60.135	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	ARG	1	0.860	0.930	58.879	0.004	0.004	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.860	0.914	58.104	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	GLN	0	-0.016	-0.001	58.339	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.009	0.018	52.619	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.064	0.025	53.355	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.787	-0.896	54.117	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.869	0.953	51.098	0.010	0.010	0.000	0.000	0.000	0.000
451	A	451	TRP	0	0.095	0.030	49.500	0.000	0.000	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.005	-0.001	50.160	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.868	0.938	51.622	0.005	0.005	0.000	0.000	0.000	0.000
454	A	454	GLU	-1	-0.856	-0.946	48.877	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	455	ASP	-1	-0.929	-0.926	46.810	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.799	0.895	44.846	0.008	0.008	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.025	-0.011	45.061	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.834	-0.896	42.841	0.007	0.007	0.000	0.000	0.000	0.000
459	A	459	CYS	0	-0.097	-0.040	45.955	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.011	-0.033	47.861	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.912	-0.958	49.828	0.008	0.008	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.840	-0.912	49.988	0.007	0.007	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.006	-0.028	49.584	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	GLY	0	-0.004	-0.003	52.465	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.796	-0.829	55.462	0.005	0.005	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.090	-0.043	53.385	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.020	-0.016	55.583	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	LYS	1	0.960	0.966	58.240	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	469	SER	0	-0.084	-0.029	60.701	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.026	-0.006	59.953	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.848	-0.936	61.384	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	PRO	0	0.075	0.036	61.734	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.024	0.000	62.218	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.022	-0.017	57.624	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.021	0.029	57.575	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LEU	0	0.004	0.013	57.792	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	SER	0	0.003	-0.002	56.589	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	VAL	0	0.065	0.038	52.768	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	TYR	0	-0.104	-0.134	53.049	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.047	-0.024	53.735	0.001	0.001	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.867	0.919	50.336	0.002	0.002	0.000	0.000	0.000	0.000
482	A	482	ALA	0	-0.085	-0.027	49.244	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ASN	0	-0.057	-0.024	48.903	0.001	0.001	0.000	0.000	0.000	0.000
484	A	484	VAL	0	0.012	0.009	51.498	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	PRO	0	-0.014	-0.011	52.981	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ASN	0	0.009	0.012	55.839	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.949	0.980	54.419	-0.010	-0.010	0.000	0.000	0.000	0.000

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