FMO DATABASE

FMODB ID: JMJ89

Calculation Name: 4LQL-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQL

Chain ID: A

ChEMBL ID:

UniProt ID: D9ILD9

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	474
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8945758.66416
FMO2-HF: Nuclear repulsion	8758135.66838
FMO2-HF: Total energy	-187622.995779
FMO2-MP2: Total energy	-188171.823544

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.
-4.001	-1.555	0.077	-1.232	-1.291	0

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 : -0.003 / q_NPA : -0.033

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	LYS	1	0.912	0.954	3.850	-1.268	-0.200	-0.005	-0.673	-0.391	0.002
4	A	4	MET	0	-0.025	0.010	5.001	0.249	0.249	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.051	-0.015	3.036	-1.935	-0.626	0.082	-0.556	-0.835	-0.002
6	A	6	ASP	-1	-0.879	-0.941	5.150	-0.806	-0.737	0.000	-0.003	-0.065	0.000
7	A	7	TYR	0	-0.068	-0.048	8.517	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.825	0.923	10.185	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.033	0.022	12.717	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.046	-0.021	16.221	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.088	0.040	19.655	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.041	-0.033	21.858	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.066	0.040	25.631	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.040	-0.043	28.448	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.012	-0.042	31.581	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.074	0.026	35.042	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.004	-0.001	38.050	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.080	-0.046	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.018	0.012	38.601	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.027	0.027	41.858	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.039	-0.030	39.260	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.966	-0.975	39.861	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.121	0.061	38.782	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.060	-0.022	34.737	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.093	0.048	33.903	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.820	-0.918	33.632	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.011	0.007	31.647	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.891	-0.970	29.507	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.765	0.875	28.713	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.847	-0.946	28.589	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.037	-0.001	26.515	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.923	0.952	17.861	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.805	0.919	22.944	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.036	0.015	23.601	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.056	0.025	18.701	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.859	-0.919	18.590	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.037	-0.019	18.842	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.012	0.003	18.364	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.082	-0.045	14.668	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.786	0.906	13.828	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.016	-0.016	14.032	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.027	0.036	15.774	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.776	0.884	9.401	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.009	0.011	12.969	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.858	-0.916	9.373	0.243	0.243	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.025	-0.005	6.545	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.009	0.023	9.489	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.014	-0.014	12.477	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.941	-0.956	16.107	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.016	-0.013	17.998	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.908	0.958	21.148	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.063	-0.038	23.688	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.026	0.027	27.376	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.001	0.017	29.744	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.013	-0.001	31.693	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.024	0.040	35.432	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.157	0.041	35.272	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.907	-0.954	35.065	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.130	-0.048	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.050	0.025	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.011	0.007	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.776	0.901	28.820	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.057	0.025	23.231	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.031	0.032	25.835	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.941	0.988	26.181	0.024	0.024	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.807	-0.924	24.548	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.028	-0.013	21.559	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.019	0.008	21.510	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.054	-0.016	21.673	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.016	-0.021	16.502	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.855	-0.924	16.256	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.835	-0.907	12.256	-0.142	-0.142	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.162	-0.078	13.648	0.056	0.056	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.095	0.037	13.798	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.029	-0.010	15.717	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.092	-0.039	18.453	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.042	0.025	17.728	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.028	-0.017	22.003	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.033	0.029	25.786	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.054	0.005	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.015	0.008	31.190	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.055	0.024	32.932	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.034	-0.021	36.504	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.000	0.034	34.669	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.014	0.009	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.077	0.015	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.800	0.905	37.175	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.053	-0.027	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.103	0.003	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.035	-0.004	33.644	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.915	0.932	34.544	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.013	-0.019	31.755	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.028	28.884	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.971	-0.958	30.951	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	-0.040	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.088	-0.020	24.147	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.014	-0.019	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.919	0.965	18.800	0.065	0.065	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.019	0.029	19.257	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.029	-0.017	21.513	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.035	20.281	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.074	-0.054	23.481	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.061	0.035	22.023	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.017	0.007	26.539	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.038	0.021	26.624	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.049	-0.032	29.566	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.044	0.012	29.904	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.030	0.003	30.617	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.026	-0.003	30.516	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.054	-0.024	33.980	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.053	0.016	37.686	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.006	0.022	39.191	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	-0.028	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.938	-0.962	44.443	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.049	-0.033	43.163	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.048	-0.014	42.568	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.843	-0.936	44.870	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.012	-0.036	44.841	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.999	-0.976	44.836	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.012	-0.005	36.783	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.018	0.017	40.754	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.082	-0.031	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.008	-0.026	35.440	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.043	-0.019	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.022	0.011	36.787	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.055	0.023	33.409	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.057	0.037	35.474	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.061	-0.044	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.039	-0.020	37.057	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.854	-0.927	32.258	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.997	0.994	34.033	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.832	-0.903	36.744	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.019	-0.012	28.819	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.051	0.012	33.792	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.051	-0.013	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.013	34.063	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.017	0.018	29.571	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.048	0.021	32.742	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.865	0.946	35.466	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.026	-0.022	34.232	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.053	-0.016	34.451	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.000	0.007	28.235	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.005	-0.007	26.452	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.075	-0.044	26.755	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.103	0.072	23.438	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.090	-0.067	25.354	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.035	0.050	23.201	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.025	-0.027	26.641	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.063	0.014	28.280	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.022	-0.005	27.962	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.009	0.008	23.184	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.025	0.009	22.771	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.938	-0.975	23.195	0.060	0.060	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.053	0.027	22.253	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.769	-0.866	22.098	0.063	0.063	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.007	0.014	22.755	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.064	-0.054	18.818	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.950	-0.988	18.551	0.117	0.117	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.050	-0.021	19.731	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.050	-0.053	17.965	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.017	0.006	15.640	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.772	-0.889	15.857	0.097	0.097	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.029	-0.020	17.373	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.045	-0.036	13.341	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.071	0.020	13.013	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.097	-0.020	13.929	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.047	-0.013	15.989	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.055	-0.031	10.197	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.066	0.041	13.411	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.020	-0.011	15.940	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.013	-0.024	15.065	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.820	-0.886	11.291	-0.435	-0.435	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.029	-0.004	15.538	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.043	-0.016	18.733	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.016	-0.011	15.606	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.110	-0.010	16.862	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.958	0.991	18.009	0.290	0.290	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.038	-0.017	20.125	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.057	0.038	22.735	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.719	0.848	24.794	0.060	0.060	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.022	0.008	24.144	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.050	0.028	29.500	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.860	-0.943	31.836	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.072	-0.021	33.368	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.021	0.004	34.819	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.922	0.945	36.706	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.939	-0.961	40.339	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.011	0.009	36.236	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.016	-0.012	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.006	-0.013	32.791	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.055	0.034	31.574	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.818	-0.896	31.984	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.030	-0.039	33.041	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.865	-0.919	33.373	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.968	0.993	30.684	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.064	0.026	30.140	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.003	0.002	30.824	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.023	0.006	27.822	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.004	0.024	26.219	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.095	-0.040	27.153	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.842	0.920	27.911	0.038	0.038	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.047	0.022	24.509	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.032	-0.009	23.141	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.013	-0.023	20.653	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.046	-0.013	22.469	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.061	-0.040	24.217	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.883	-0.942	26.069	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.089	-0.037	27.400	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.035	0.018	26.206	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.004	0.005	29.501	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.013	-0.039	31.233	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.025	-0.025	31.886	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.946	-0.985	29.564	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.020	0.025	25.152	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.015	0.013	28.678	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.115	-0.063	30.931	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.034	0.000	24.724	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.012	0.014	26.280	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.019	-0.020	27.733	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.074	-0.022	29.266	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.003	0.016	23.434	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.032	-0.020	25.466	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.816	-0.903	26.289	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.901	-0.962	26.157	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.851	-0.919	20.374	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.009	-0.001	22.764	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.892	-0.943	24.900	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.001	0.035	21.787	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.122	0.037	21.082	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.052	-0.042	22.036	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.770	0.859	23.745	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.991	-0.984	17.847	0.098	0.098	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.032	-0.012	16.584	0.028	0.028	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.765	-0.863	20.738	0.051	0.051	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.096	-0.031	21.284	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.063	-0.040	17.299	0.030	0.030	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.020	18.852	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.945	-0.955	24.234	0.058	0.058	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.047	-0.010	27.598	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.005	0.007	29.718	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.975	-0.992	33.403	0.025	0.025	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.033	-0.029	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.823	-0.921	29.821	0.030	0.030	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.032	-0.022	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.752	-0.861	32.254	0.018	0.018	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.121	-0.055	34.708	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.842	-0.918	36.741	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.738	0.843	38.465	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.030	-0.024	35.893	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.096	0.091	31.966	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.045	-0.025	32.304	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.026	-0.005	32.480	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.071	0.020	26.763	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.796	0.854	27.366	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.024	-0.008	29.330	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.037	0.053	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.024	-0.017	22.475	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.901	0.957	23.880	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.769	-0.908	25.114	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.073	-0.025	15.163	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.031	-0.016	18.458	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.056	0.013	20.864	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.035	-0.018	20.882	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.999	0.993	13.780	0.156	0.156	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.743	0.863	17.671	0.094	0.094	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.001	0.006	19.258	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.079	-0.035	18.071	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.942	-0.969	13.755	-0.539	-0.539	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.935	-0.971	16.204	-0.258	-0.258	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.119	-0.064	19.093	0.029	0.029	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.036	-0.015	17.648	0.014	0.014	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.021	-0.005	17.568	0.032	0.032	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.791	-0.885	15.336	-0.294	-0.294	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.022	-0.023	16.752	0.017	0.017	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.006	0.025	19.611	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.015	-0.021	23.169	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.869	-0.916	26.494	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.002	-0.006	28.915	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.131	0.059	32.510	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.164	-0.102	34.469	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.893	-0.915	34.826	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.075	0.047	33.335	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.915	-0.939	35.377	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.075	-0.042	36.119	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.065	-0.030	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.901	-0.963	32.335	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.056	0.018	31.409	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.020	0.005	30.298	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.033	0.019	25.817	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.051	0.015	26.114	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.019	0.017	21.979	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.005	-0.002	21.889	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.071	0.014	20.389	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.011	-0.034	19.890	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.073	-0.018	17.131	0.026	0.026	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.007	-0.011	16.235	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.040	0.019	15.433	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.000	0.012	13.500	0.025	0.025	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.920	-0.921	12.084	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.023	-0.018	11.480	-0.107	-0.107	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.054	-0.043	12.485	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.037	-0.013	15.492	0.041	0.041	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.027	0.002	18.295	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.002	-0.010	21.559	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.004	0.002	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.775	-0.890	27.937	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.026	-0.007	29.937	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.804	-0.925	27.733	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.038	0.006	26.657	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.789	0.896	25.716	0.024	0.024	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.018	-0.007	24.376	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.016	0.020	22.426	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.078	0.012	20.561	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.014	0.014	20.132	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.006	-0.006	18.433	0.012	0.012	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.913	0.979	12.224	0.343	0.343	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.023	-0.014	15.625	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.007	-0.001	15.855	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.832	0.923	12.820	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.105	-0.040	11.152	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.013	0.011	11.616	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.009	-0.002	12.369	0.030	0.030	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.908	-0.956	6.067	0.728	0.728	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.080	-0.038	7.007	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.863	0.931	9.679	-0.236	-0.236	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.020	0.012	12.687	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.021	-0.006	15.474	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.006	-0.008	17.124	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.010	0.006	19.828	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.057	-0.013	22.447	0.006	0.006	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.796	-0.856	25.720	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.857	-0.953	29.382	0.017	0.017	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.012	0.002	31.738	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.079	-0.052	35.098	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.045	-0.010	37.014	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.909	-0.951	38.636	0.026	0.026	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.013	0.016	40.220	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.937	0.949	42.768	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.040	-0.028	43.847	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.036	-0.020	43.097	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	HIS	0	-0.088	-0.034	38.843	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.875	-0.925	39.918	0.023	0.023	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.011	0.004	34.879	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.028	-0.005	33.177	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.013	0.014	32.167	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.029	0.010	31.264	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.034	-0.010	28.139	0.005	0.005	0.000	0.000	0.000	0.000
348	A	348	HIS	0	-0.050	-0.001	27.720	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	MET	0	0.019	0.022	29.717	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.023	-0.026	28.489	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.911	-0.956	24.135	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.028	-0.006	23.550	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.720	-0.892	17.421	0.063	0.063	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.033	0.033	17.815	0.012	0.012	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.057	-0.042	13.855	0.032	0.032	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.110	-0.058	16.698	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	ALA	0	-0.015	-0.003	19.408	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.008	0.003	21.341	0.008	0.008	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.930	-0.950	22.040	0.128	0.128	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.842	0.903	18.068	-0.166	-0.166	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.064	0.049	23.871	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.804	0.886	23.933	-0.055	-0.055	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.028	0.023	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.742	-0.892	31.293	0.009	0.009	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.030	-0.022	33.383	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	HIS	0	0.018	0.088	34.621	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.148	-0.088	36.499	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.051	-0.045	33.682	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.025	-0.004	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.029	-0.038	34.783	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.047	0.032	36.659	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.073	-0.037	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.774	0.901	36.152	0.029	0.029	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.875	-0.943	35.617	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.813	-0.923	36.435	0.007	0.007	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.093	0.051	31.155	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.035	0.029	29.616	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.703	0.825	27.564	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	379	LEU	0	-0.001	0.003	21.991	0.004	0.004	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.033	-0.017	25.906	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.027	-0.034	23.348	0.013	0.013	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.028	0.005	25.443	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.000	-0.008	24.927	0.009	0.009	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.049	0.037	21.870	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.876	-0.930	24.000	0.067	0.067	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.055	-0.028	24.768	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.762	0.836	24.274	-0.063	-0.063	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.045	0.026	23.187	0.012	0.012	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.043	-0.010	23.363	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.867	-0.929	24.139	0.026	0.026	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.003	0.007	23.614	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	392	THR	0	0.018	-0.006	25.919	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.011	0.003	26.073	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.007	-0.012	28.764	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	TYR	0	-0.007	-0.022	32.236	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.046	-0.022	34.545	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.898	-0.933	37.679	-0.016	-0.016	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.973	-0.979	38.616	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	399	GLY	0	-0.053	-0.019	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.064	-0.078	30.653	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.902	0.974	31.458	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.000	-0.010	24.400	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.036	-0.019	29.132	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.050	0.027	27.654	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	TYR	0	0.015	0.041	28.424	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	PRO	0	0.030	0.019	28.505	0.003	0.003	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.029	0.037	27.296	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.829	-0.889	28.106	0.057	0.057	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.043	-0.027	24.274	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.846	0.932	27.420	-0.063	-0.063	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.074	0.020	29.302	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	PRO	0	0.000	-0.002	31.036	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.931	-0.959	34.161	0.049	0.049	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.108	-0.076	36.097	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.838	-0.888	33.814	0.053	0.053	0.000	0.000	0.000	0.000
416	A	416	MET	0	-0.106	-0.082	34.825	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.016	0.017	35.515	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.916	0.945	36.825	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.054	-0.029	32.177	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.053	0.046	33.640	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.041	0.025	28.889	0.003	0.003	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.008	0.010	26.226	0.003	0.003	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.890	0.943	27.223	-0.034	-0.034	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.068	0.032	24.167	0.012	0.012	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.046	-0.012	27.840	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	426	TRP	0	0.022	0.001	28.524	0.008	0.008	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.007	-0.026	30.796	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.007	-0.034	32.946	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.770	-0.849	30.681	0.042	0.042	0.000	0.000	0.000	0.000
430	A	430	ILE	0	-0.086	-0.011	33.830	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.021	-0.005	36.427	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.001	0.008	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.004	-0.040	38.456	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.907	-0.915	41.016	0.011	0.011	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.065	-0.005	37.185	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.081	0.023	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.736	0.849	38.089	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.010	0.003	38.549	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	TRP	0	0.045	0.001	29.901	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	MET	0	-0.098	-0.034	37.234	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.818	0.908	39.822	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.041	-0.024	36.436	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.026	0.023	36.907	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.017	-0.018	33.380	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.006	0.009	33.521	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.057	0.032	32.807	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.768	0.896	27.973	0.017	0.017	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.026	-0.018	26.781	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	VAL	0	0.007	-0.013	20.844	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.009	0.006	22.954	0.004	0.004	0.000	0.000	0.000	0.000
451	A	451	THR	0	0.047	0.016	18.188	0.004	0.004	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.006	0.000	20.001	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.037	-0.014	15.745	0.013	0.013	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.008	0.022	15.873	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.014	-0.033	18.799	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.834	-0.916	22.531	0.027	0.027	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.892	-0.934	23.599	0.044	0.044	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.055	-0.048	18.697	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.004	-0.007	20.885	-0.009	-0.009	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.882	-0.926	23.112	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLN	0	-0.006	-0.029	21.948	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	462	LEU	0	0.027	0.028	18.616	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	463	ALA	0	0.095	0.044	22.266	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.843	0.936	25.526	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.046	-0.039	20.841	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	466	PHE	0	0.000	0.013	20.413	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.796	0.895	26.136	0.014	0.014	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.008	-0.005	26.838	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.898	-0.939	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.026	0.001	24.285	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	471	ILE	0	-0.067	-0.029	30.453	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.004	-0.009	28.354	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.047	-0.031	32.107	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	LYS	0	0.053	0.027	32.728	-0.004	-0.004	0.000	0.000	0.000	0.000

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