FMO DATABASE

FMODB ID: 5J7MZ

Calculation Name: 3GQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q56403

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	578
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11855569.915935
FMO2-HF: Nuclear repulsion	11632881.87371
FMO2-HF: Total energy	-222688.042224
FMO2-MP2: Total energy	-223338.795293

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.
-8.399	-2.141	5.678	-4.217	-7.722	-0.028

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 : -0.036 / q_NPA : -0.020

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	0.041	0.006	3.869	0.188	1.696	-0.018	-0.614	-0.876	0.001
4	A	4	GLY	0	0.051	0.022	6.614	-0.027	-0.027	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.020	0.001	9.924	0.048	0.048	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.003	0.012	13.010	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.007	0.008	15.497	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.894	0.935	18.137	-0.354	-0.354	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.067	0.043	18.736	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.025	-0.027	20.944	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.074	0.050	23.305	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.032	0.028	20.286	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	0.025	18.914	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.004	-0.013	15.080	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.028	0.000	16.155	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.020	0.019	11.820	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.926	0.954	13.525	-0.295	-0.295	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.027	0.009	12.320	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.018	0.017	6.902	-0.180	-0.180	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.020	-0.030	9.271	0.184	0.184	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.027	0.011	7.519	-0.245	-0.245	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.038	-0.007	6.157	0.416	0.416	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.841	0.897	6.993	-1.608	-1.608	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.004	-0.003	9.351	0.156	0.156	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.004	-0.012	11.790	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.783	-0.860	6.390	2.623	2.623	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.012	-0.011	7.509	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.035	-0.026	6.971	1.178	1.178	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.876	0.946	3.854	-4.492	-4.243	0.003	-0.065	-0.188	0.000
30	A	30	VAL	0	0.004	-0.013	9.206	0.079	0.079	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.060	0.026	12.047	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.937	-0.987	13.089	0.500	0.500	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.825	-0.878	15.013	0.448	0.448	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.035	-0.006	11.541	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.027	-0.007	11.609	0.111	0.111	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.030	0.015	10.946	0.168	0.168	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.035	0.018	11.789	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.823	-0.876	11.498	0.790	0.790	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.034	-0.012	8.533	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.004	-0.004	12.599	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.897	0.941	15.307	-0.463	-0.463	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.006	0.010	10.999	0.099	0.099	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.926	-0.966	15.087	0.236	0.236	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.042	0.039	17.474	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.934	-0.966	15.046	0.312	0.312	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.087	-0.070	14.209	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.040	0.018	11.690	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.014	0.008	13.663	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.005	-0.008	11.719	0.071	0.071	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.049	0.039	14.605	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.003	-0.013	15.106	0.056	0.056	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.083	-0.089	14.893	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.839	-0.930	15.504	0.489	0.489	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.803	-0.887	19.423	0.350	0.350	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.002	-0.015	18.127	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.062	-0.056	20.572	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.012	0.003	23.359	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	0.013	16.697	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.824	0.894	19.574	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.021	-0.030	18.718	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.021	-0.011	17.599	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.775	-0.852	15.420	0.482	0.482	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.025	0.001	10.660	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.019	-0.013	9.106	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.024	-0.005	4.455	-0.134	-0.058	-0.001	-0.013	-0.062	0.000
66	A	66	SER	0	0.013	0.018	4.216	0.436	0.792	0.001	-0.098	-0.260	0.000
67	A	67	THR	0	-0.017	-0.034	2.383	-0.444	2.119	4.102	-3.065	-3.601	-0.018
68	A	68	GLY	0	0.010	0.012	2.540	-5.197	-3.610	1.512	-0.661	-2.438	-0.012
69	A	69	LEU	0	-0.018	-0.014	3.266	-2.024	-2.105	0.079	0.299	-0.297	0.001
70	A	70	PRO	0	0.039	0.030	6.761	0.461	0.461	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.014	0.006	10.116	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.050	-0.025	10.261	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.010	12.343	0.053	0.053	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.796	-0.895	11.808	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	-0.006	14.217	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.080	0.025	17.376	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.023	-0.005	19.460	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.047	-0.046	20.416	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.071	-0.001	19.865	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.008	22.553	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.041	-0.019	26.231	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.014	0.031	23.905	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.026	0.004	24.113	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.049	-0.028	18.652	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.755	-0.865	18.615	0.270	0.270	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.006	-0.026	20.345	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.083	-0.046	14.988	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.012	0.009	15.341	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.896	0.937	14.902	-0.383	-0.383	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.007	0.005	17.143	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.020	-0.001	20.147	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.889	-0.947	22.872	0.099	0.099	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.808	0.889	19.716	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.022	-0.010	18.774	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.960	0.992	21.518	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.881	-0.936	23.763	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.853	0.933	16.725	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.036	-0.032	21.811	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.013	0.012	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.043	-0.036	27.600	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.009	-0.003	27.593	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.028	0.022	21.626	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.023	-0.002	21.084	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.706	0.813	19.130	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.062	0.017	15.121	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.056	-0.019	15.075	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	0.007	10.666	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.048	-0.035	13.545	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.009	0.011	9.949	0.059	0.059	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.008	0.018	13.667	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.032	0.008	15.352	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.817	-0.923	16.236	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.786	0.853	11.759	0.136	0.136	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.909	-0.943	17.052	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.809	0.924	20.393	0.029	0.029	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.870	0.931	21.802	0.087	0.087	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.047	0.005	21.468	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.028	0.013	25.665	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.014	0.000	23.936	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.029	-0.020	27.084	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.012	0.008	27.807	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.026	-0.015	28.410	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.029	0.001	25.659	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.802	0.877	29.056	0.127	0.127	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.002	-0.009	28.187	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.002	0.007	28.719	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.782	-0.857	28.732	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.839	-0.901	27.720	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.010	-0.016	23.103	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.932	0.932	23.596	0.138	0.138	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.069	0.033	21.227	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.021	-0.020	21.921	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.023	0.014	23.864	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.018	0.010	24.491	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.019	0.012	20.916	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.032	-0.009	25.386	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.026	-0.012	26.886	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.025	0.016	24.007	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.030	0.005	27.216	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.733	-0.883	24.530	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.042	-0.023	27.544	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.022	0.007	31.598	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.006	0.010	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.019	-0.016	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.009	0.015	22.906	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.829	0.904	26.655	0.054	0.054	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.014	-0.012	21.122	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.000	0.004	21.467	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.027	0.000	19.829	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.025	0.016	15.481	0.027	0.027	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.007	-0.004	17.760	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.833	-0.906	16.304	-0.233	-0.233	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.007	0.013	15.468	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.905	0.930	18.273	0.263	0.263	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.011	0.005	20.983	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.771	0.867	23.233	0.201	0.201	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.004	24.016	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.806	0.910	21.448	0.328	0.328	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.831	-0.923	21.822	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.013	-0.012	23.784	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.831	0.948	21.026	0.223	0.223	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.032	0.020	25.590	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.033	0.006	28.238	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.006	0.006	29.041	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.944	-0.963	26.893	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.044	-0.026	21.762	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.045	0.012	17.981	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.029	0.002	15.732	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.803	-0.870	11.839	-0.461	-0.461	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.827	-0.926	14.884	-0.229	-0.229	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.012	0.000	15.580	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.016	-0.015	17.899	0.033	0.033	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.018	-0.007	20.217	0.026	0.026	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.003	0.016	18.188	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.023	0.013	19.132	0.039	0.039	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.888	-0.957	21.274	-0.232	-0.232	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.900	-0.930	17.665	-0.505	-0.505	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.002	0.012	17.764	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.070	-0.054	14.742	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.904	-0.961	13.439	-0.482	-0.482	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.035	-0.025	15.184	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.865	0.935	11.980	0.555	0.555	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.033	-0.012	17.270	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.044	-0.039	10.857	0.019	0.019	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.035	0.021	13.412	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.031	0.015	9.037	0.065	0.065	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.027	-0.039	12.217	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.021	0.010	12.432	0.051	0.051	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.051	0.019	13.745	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.780	0.884	16.466	-0.357	-0.357	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.777	0.895	15.735	0.114	0.114	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.033	0.028	18.853	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.804	0.903	17.457	0.088	0.088	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.008	-0.007	20.574	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.010	0.009	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.066	-0.026	26.999	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.953	0.969	29.790	0.030	0.030	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.878	0.951	29.674	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.073	-0.039	33.017	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.844	-0.910	36.439	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.008	-0.015	39.527	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.023	-0.011	40.916	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.017	0.003	40.762	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.032	0.030	41.810	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.002	0.000	36.421	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.022	-0.009	40.978	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.058	-0.048	41.587	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.004	0.009	43.151	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.051	-0.023	43.926	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.822	0.876	47.939	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.007	0.004	48.814	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.014	-0.010	43.663	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.719	-0.871	46.120	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.030	-0.012	47.678	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.002	-0.002	50.790	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.043	-0.010	46.886	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.059	0.063	45.278	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.006	0.000	39.459	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.037	0.032	39.762	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.033	-0.009	36.592	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.009	-0.011	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.015	0.000	34.522	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.019	-0.013	33.981	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.012	0.010	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.012	0.014	37.181	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.002	0.001	38.747	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.010	0.002	39.918	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.013	-0.009	40.604	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.011	0.021	41.662	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.054	0.002	43.787	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.017	-0.001	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.017	-0.012	45.993	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.022	0.021	45.506	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.772	0.896	37.330	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.102	0.047	39.453	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.035	0.021	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.024	-0.018	42.727	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.015	-0.036	36.438	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.008	-0.027	37.950	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.013	-0.024	39.264	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.024	0.022	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.000	0.015	35.576	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.894	0.961	36.993	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	244	TRP	0	0.032	-0.001	39.696	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.007	0.005	38.023	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.045	-0.018	39.528	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.012	0.007	34.344	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.924	-0.971	33.045	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.002	0.007	27.658	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.012	0.000	30.879	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.011	-0.015	25.412	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.034	0.022	28.432	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.016	-0.012	25.327	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.051	0.024	27.778	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.061	-0.060	26.044	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.037	0.024	27.969	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.757	-0.835	29.917	0.098	0.098	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.843	0.876	32.315	-0.080	-0.080	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.023	0.004	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.010	0.008	33.936	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.694	-0.797	35.943	0.087	0.087	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.026	0.013	29.646	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.029	-0.041	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.883	-0.947	33.996	0.066	0.066	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.022	-0.003	32.344	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.057	-0.040	28.868	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.026	-0.006	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.865	-0.923	36.147	0.046	0.046	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.007	-0.029	33.685	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.062	-0.040	33.422	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.894	-0.939	35.639	0.030	0.030	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.077	-0.013	37.048	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.005	0.002	38.614	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.763	-0.871	37.454	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.033	-0.008	39.541	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.854	0.935	36.782	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.070	-0.060	37.982	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.016	41.128	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.014	0.004	38.652	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.013	-0.006	35.315	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.035	0.016	35.049	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.006	0.018	30.561	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	HIS	1	0.834	0.899	30.570	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.820	0.913	30.820	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.016	-0.013	30.074	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.017	-0.002	23.419	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	0.005	26.306	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.042	-0.012	22.533	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.070	0.024	24.707	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.031	-0.049	22.727	0.034	0.034	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.052	0.016	26.463	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.047	-0.044	28.281	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.016	0.004	29.280	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.024	0.024	22.990	0.007	0.007	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.017	-0.009	20.851	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.017	0.010	22.699	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.037	0.027	18.446	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.000	0.021	19.667	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.861	0.921	20.692	-0.237	-0.237	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.809	-0.883	21.509	0.248	0.248	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.050	0.015	18.478	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.001	0.007	20.529	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.029	0.024	22.578	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.008	0.008	20.250	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.008	0.012	17.374	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.020	0.009	19.875	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.018	0.000	23.114	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.027	-0.024	17.642	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.016	-0.002	19.448	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.012	0.007	21.802	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.737	-0.867	22.720	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.035	-0.029	20.661	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.017	-0.006	22.716	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.806	0.886	24.475	0.025	0.025	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.796	-0.893	23.094	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.014	0.001	23.881	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.008	0.004	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.035	-0.011	28.239	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	SER	0	0.010	0.004	31.527	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.014	-0.011	28.182	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.034	0.020	31.536	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.008	0.010	27.195	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	MET	0	-0.053	-0.022	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.022	0.011	29.865	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.824	-0.895	31.246	0.074	0.074	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.001	-0.009	32.323	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.034	-0.008	31.432	0.013	0.013	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.005	-0.024	32.181	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.726	0.824	31.879	-0.099	-0.099	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.013	0.018	24.828	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.006	-0.004	28.600	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.847	-0.902	30.904	0.154	0.154	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.014	0.006	25.919	0.010	0.010	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.035	-0.005	25.605	0.020	0.020	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.830	0.887	27.443	-0.131	-0.131	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.814	-0.908	27.423	0.241	0.241	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.026	-0.030	22.505	0.016	0.016	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.028	-0.040	24.997	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	SER	0	0.031	0.005	27.068	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.802	0.898	21.276	-0.351	-0.351	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.082	-0.036	20.613	0.034	0.034	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.994	-0.990	24.309	0.230	0.230	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.839	-0.856	25.954	0.214	0.214	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.015	-0.012	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.021	-0.020	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.016	0.003	34.343	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.957	-0.988	36.044	0.085	0.085	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.922	-0.971	38.195	0.085	0.085	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.012	0.009	37.338	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.051	-0.062	32.785	0.010	0.010	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.039	0.034	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.056	0.016	30.966	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.087	-0.085	25.651	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.002	0.015	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.043	0.015	31.388	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.025	0.012	29.190	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.895	0.955	23.131	-0.205	-0.205	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.028	0.021	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.014	0.015	30.574	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.040	-0.022	25.251	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.010	0.000	25.884	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	TYR	0	0.036	-0.008	27.305	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.912	-0.954	29.668	0.031	0.031	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.704	0.831	20.369	-0.080	-0.080	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.005	0.022	27.652	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.000	0.001	30.591	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.805	0.914	31.904	0.012	0.012	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.039	-0.035	29.041	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.009	0.027	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.025	-0.009	27.671	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.040	-0.035	23.048	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.013	0.017	27.081	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.072	-0.031	28.454	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.827	-0.887	30.835	-0.056	-0.056	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.835	-0.910	32.083	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.023	0.018	31.112	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.055	-0.042	31.775	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.012	0.006	27.373	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.018	0.003	30.858	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.031	-0.006	29.279	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.009	-0.006	33.225	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.031	0.017	33.922	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.018	-0.010	34.724	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.018	0.001	35.520	0.007	0.007	0.000	0.000	0.000	0.000
385	A	385	SER	0	0.008	0.024	37.223	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.060	0.048	39.128	0.004	0.004	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.035	-0.043	40.086	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	GLY	0	-0.009	0.008	43.335	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	GLY	0	-0.035	-0.012	44.988	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.867	-0.913	43.963	0.071	0.071	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.014	-0.024	44.037	0.003	0.003	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.020	-0.032	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.781	-0.834	37.492	0.102	0.102	0.000	0.000	0.000	0.000
394	A	394	PRO	0	0.047	0.012	37.305	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.015	0.015	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	THR	0	0.014	0.023	36.864	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	GLN	0	-0.013	-0.016	39.939	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.048	-0.037	35.704	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.004	-0.005	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.002	0.000	37.267	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.859	0.945	37.359	-0.073	-0.073	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.048	-0.027	33.948	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.042	-0.017	36.390	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.035	0.022	38.545	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.005	-0.011	40.899	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	406	PHE	0	-0.011	-0.004	41.481	0.004	0.004	0.000	0.000	0.000	0.000
407	A	407	TRP	0	0.009	-0.018	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.917	0.952	44.440	-0.040	-0.040	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.022	-0.019	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.789	-0.894	46.664	0.043	0.043	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.051	0.029	49.316	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	SER	0	-0.009	0.001	50.681	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.048	-0.021	52.026	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	ALA	0	0.075	0.039	50.328	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	PHE	0	-0.045	-0.011	52.451	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.903	0.945	55.199	-0.030	-0.030	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.915	0.961	55.283	-0.030	-0.030	0.000	0.000	0.000	0.000
418	A	418	HIS	0	0.021	0.031	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.014	-0.011	49.020	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.106	0.047	47.253	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	ALA	0	0.000	0.010	48.650	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.040	-0.018	46.672	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.047	-0.040	49.167	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.072	0.023	51.071	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	ASN	0	0.028	0.009	52.880	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.021	0.003	51.099	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.053	-0.033	47.996	0.003	0.003	0.000	0.000	0.000	0.000
428	A	428	TYR	0	0.008	-0.003	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.020	-0.043	45.291	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	LEU	0	-0.005	0.001	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	PHE	0	0.001	0.006	38.866	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	THR	0	0.043	0.024	44.967	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	433	SER	0	0.037	0.014	48.559	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	ALA	0	-0.051	-0.024	45.323	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.023	-0.005	43.798	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.751	-0.859	47.607	0.006	0.006	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.018	-0.005	49.444	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.065	0.040	45.534	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.029	-0.041	48.158	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.742	0.839	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.916	-0.970	51.386	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	442	ASN	0	-0.142	-0.075	48.502	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.070	-0.022	51.478	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	0.002	-0.008	53.930	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.818	-0.881	56.915	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.741	-0.831	58.882	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.020	0.000	51.178	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.003	0.008	54.312	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.751	-0.844	56.245	0.005	0.005	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.070	-0.033	59.406	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.753	0.816	51.925	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.829	-0.881	56.116	0.013	0.013	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.001	0.009	58.426	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.014	-0.013	57.903	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.058	-0.043	56.652	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.826	-0.913	58.425	0.017	0.017	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.051	-0.018	61.740	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.026	-0.005	57.083	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	GLN	0	-0.083	-0.048	59.025	0.002	0.002	0.000	0.000	0.000	0.000
460	A	460	ARG	1	0.879	0.932	61.344	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.807	-0.884	62.761	0.021	0.021	0.000	0.000	0.000	0.000
462	A	462	ALA	0	-0.014	-0.009	60.707	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.014	-0.001	62.811	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.034	-0.014	65.232	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.038	-0.028	64.658	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.908	-0.946	63.201	0.027	0.027	0.000	0.000	0.000	0.000
467	A	467	ILE	0	-0.017	-0.005	66.886	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	VAL	0	0.007	-0.008	69.911	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	GLN	0	-0.118	-0.059	65.878	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.064	-0.034	69.261	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.086	-0.036	72.672	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.042	0.041	74.362	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	PRO	0	-0.013	-0.023	73.860	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.914	-0.968	75.282	0.016	0.016	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.030	-0.006	77.036	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	LEU	0	-0.042	0.003	72.494	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	GLN	0	0.031	0.013	76.031	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.779	-0.883	76.203	0.012	0.012	0.000	0.000	0.000	0.000
479	A	479	ALA	0	0.002	-0.008	74.243	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.803	-0.897	71.887	0.014	0.014	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.807	0.878	71.510	-0.013	-0.013	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.022	0.006	71.496	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.010	-0.015	67.042	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.012	0.006	67.278	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.801	-0.876	66.873	0.016	0.016	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.008	-0.006	65.497	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.018	0.008	63.294	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.773	0.857	62.395	-0.016	-0.016	0.000	0.000	0.000	0.000
489	A	489	ILE	0	0.003	0.006	62.694	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	ILE	0	-0.002	0.003	58.944	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.779	0.884	58.278	-0.020	-0.020	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.803	-0.917	57.950	0.020	0.020	0.000	0.000	0.000	0.000
493	A	493	ASP	-1	-0.830	-0.914	59.566	0.015	0.015	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.024	-0.011	55.007	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.034	-0.010	54.371	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	GLN	0	-0.063	-0.017	53.286	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	GLN	0	-0.052	-0.031	49.573	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	498	ASN	0	-0.023	-0.019	51.001	0.003	0.003	0.000	0.000	0.000	0.000
499	A	499	ALA	0	0.035	0.008	46.398	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.028	-0.017	46.738	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	HIS	0	-0.003	0.008	49.513	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.935	-0.975	50.806	0.010	0.010	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.009	0.002	51.256	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	504	ASP	-1	-0.660	-0.814	52.847	0.016	0.016	0.000	0.000	0.000	0.000
505	A	505	ALA	0	-0.041	-0.009	47.426	0.001	0.001	0.000	0.000	0.000	0.000
506	A	506	TYR	0	-0.005	-0.004	45.959	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	SER	0	0.003	0.000	48.644	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.068	-0.048	49.486	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	MET	0	0.031	0.003	49.169	0.001	0.001	0.000	0.000	0.000	0.000
510	A	510	LYS	1	0.888	0.946	51.822	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.828	0.928	53.862	-0.008	-0.008	0.000	0.000	0.000	0.000
512	A	512	ALA	0	0.016	0.002	53.028	0.001	0.001	0.000	0.000	0.000	0.000
513	A	513	TYR	0	0.004	-0.041	55.155	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLY	0	0.013	-0.002	57.333	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	ILE	0	0.026	0.002	57.044	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	MET	0	-0.019	0.015	56.620	0.001	0.001	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.841	0.905	60.340	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	518	MET	0	-0.037	-0.013	63.111	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	ILE	0	0.035	0.025	61.191	0.000	0.000	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.005	-0.008	62.163	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	ALA	0	-0.055	-0.020	66.021	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.034	0.006	68.409	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	TYR	0	-0.015	-0.025	68.055	0.000	0.000	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.955	0.974	68.151	-0.006	-0.006	0.000	0.000	0.000	0.000
525	A	525	GLU	-1	-0.870	-0.925	72.056	0.005	0.005	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.021	0.012	72.954	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.857	-0.909	72.880	0.009	0.009	0.000	0.000	0.000	0.000
528	A	528	ALA	0	-0.036	-0.033	75.352	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ALA	0	-0.006	0.012	77.764	0.000	0.000	0.000	0.000	0.000	0.000
530	A	530	ILE	0	0.053	0.021	76.742	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.799	0.899	76.629	-0.008	-0.008	0.000	0.000	0.000	0.000
532	A	532	ARG	1	0.755	0.873	79.854	-0.007	-0.007	0.000	0.000	0.000	0.000
533	A	533	GLY	0	-0.019	-0.002	83.413	0.000	0.000	0.000	0.000	0.000	0.000
534	A	534	VAL	0	-0.050	-0.007	80.709	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	SER	0	-0.019	-0.016	81.571	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	ILE	0	0.039	-0.005	75.497	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	ASP	-1	-0.833	-0.907	76.799	0.012	0.012	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.916	-0.949	78.176	0.008	0.008	0.000	0.000	0.000	0.000
539	A	539	ILE	0	-0.008	-0.009	74.468	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LEU	0	-0.046	-0.027	72.030	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	GLN	0	-0.065	-0.041	74.260	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.014	0.006	74.296	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.009	-0.011	73.170	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	VAL	0	0.013	0.016	70.141	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	LEU	0	-0.008	0.005	69.001	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.781	-0.860	66.718	0.013	0.013	0.000	0.000	0.000	0.000
547	A	547	ARG	1	0.751	0.849	66.197	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.031	0.011	63.605	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	GLY	0	0.036	0.024	62.787	0.000	0.000	0.000	0.000	0.000	0.000
550	A	550	ARG	1	0.713	0.804	61.632	-0.013	-0.013	0.000	0.000	0.000	0.000
551	A	551	ALA	0	0.035	0.027	61.144	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	ARG	1	0.771	0.885	55.078	-0.018	-0.018	0.000	0.000	0.000	0.000
553	A	553	TYR	0	-0.064	-0.033	56.029	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	VAL	0	0.009	0.021	57.890	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	SER	0	0.020	-0.015	55.943	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.706	-0.830	51.562	0.006	0.006	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.911	-0.933	53.026	0.000	0.000	0.000	0.000	0.000	0.000
558	A	558	GLU	-1	-0.888	-0.955	56.698	0.002	0.002	0.000	0.000	0.000	0.000
559	A	559	PHE	0	-0.026	-0.001	57.857	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	PRO	0	-0.017	-0.021	58.508	0.000	0.000	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.044	0.027	61.316	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	TYR	0	0.000	-0.009	62.749	0.000	0.000	0.000	0.000	0.000	0.000
563	A	563	PHE	0	-0.018	-0.007	62.134	0.001	0.001	0.000	0.000	0.000	0.000
564	A	564	GLU	-1	-0.890	-0.928	64.212	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	565	GLU	-1	-0.966	-0.985	66.950	0.003	0.003	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.037	0.009	66.553	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	MET	0	-0.030	-0.008	65.909	0.001	0.001	0.000	0.000	0.000	0.000
568	A	568	LYS	1	0.822	0.893	69.139	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.797	-0.864	71.875	0.006	0.006	0.000	0.000	0.000	0.000
570	A	570	ILE	0	-0.008	0.003	68.238	0.000	0.000	0.000	0.000	0.000	0.000
571	A	571	GLN	0	-0.062	-0.041	72.736	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	GLY	0	-0.020	-0.009	75.337	0.000	0.000	0.000	0.000	0.000	0.000
573	A	573	ALA	0	-0.002	-0.007	75.485	0.000	0.000	0.000	0.000	0.000	0.000
574	A	574	PHE	0	0.058	0.019	72.783	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	LYS	1	0.898	0.963	78.068	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	576	ALA	0	-0.035	-0.018	80.666	0.000	0.000	0.000	0.000	0.000	0.000
577	A	577	LEU	0	0.011	0.030	78.808	0.000	0.000	0.000	0.000	0.000	0.000
578	A	578	ALA	0	-0.024	-0.006	82.477	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:MET)