FMO DATABASE

FMODB ID: 82YMY

Calculation Name: 3WVO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q47PI4

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	547
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11076885.230723
FMO2-HF: Nuclear repulsion	10866726.135129
FMO2-HF: Total energy	-210159.095594
FMO2-MP2: Total energy	-210784.070852

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.
-21.646	-16.335	8.303	-5.847	-7.767	-0.053

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 : -0.014 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.022	-0.002	2.076	-5.245	-4.105	5.074	-2.767	-3.447	-0.017
4	A	4	ASP	-1	-0.869	-0.931	2.516	-16.580	-12.588	3.230	-3.062	-4.161	-0.036
5	A	5	ALA	0	-0.029	-0.014	4.564	1.647	1.826	-0.001	-0.018	-0.159	0.000
6	A	6	PRO	0	-0.056	-0.022	6.378	0.561	0.561	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.006	0.000	7.248	0.431	0.431	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.017	8.962	0.264	0.264	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.042	0.010	12.604	0.273	0.273	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.002	0.003	15.108	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.048	0.021	18.144	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.005	-0.030	15.112	0.067	0.067	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.004	0.018	12.431	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.055	-0.028	16.360	0.071	0.071	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.001	-0.019	18.407	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.028	0.035	20.788	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.022	0.027	24.533	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.001	26.462	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.031	0.008	29.378	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.039	-0.042	28.080	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.870	0.903	33.640	0.176	0.176	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.903	-0.946	34.723	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.050	-0.017	35.921	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.028	-0.028	29.628	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.878	-0.940	29.175	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.897	0.957	23.797	0.373	0.373	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.805	-0.896	21.388	-0.452	-0.452	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.056	-0.041	22.418	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.052	0.031	20.042	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.026	0.015	21.554	0.049	0.049	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.008	0.008	20.533	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.805	-0.875	23.454	-0.382	-0.382	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.024	0.017	25.351	0.037	0.037	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.013	0.000	26.638	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.831	0.910	25.831	0.401	0.401	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.026	-0.025	26.958	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.075	0.044	30.877	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.057	0.027	33.074	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.078	-0.035	32.541	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.055	-0.024	29.892	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.840	0.935	34.197	0.181	0.181	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.903	0.952	34.760	0.192	0.192	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.024	0.011	29.364	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.021	-0.008	29.951	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.013	-0.016	29.362	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.809	-0.890	26.336	-0.293	-0.293	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.001	-0.011	29.599	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.035	0.013	32.753	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.035	0.025	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.032	-0.034	27.020	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.822	-0.887	31.275	-0.210	-0.210	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.023	0.012	32.888	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.012	-0.016	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.013	0.006	26.335	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.047	0.022	29.930	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.844	0.928	32.856	0.171	0.171	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.011	0.012	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.023	27.760	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.007	-0.004	30.494	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.004	0.011	30.475	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.046	-0.020	25.849	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	-0.008	29.535	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.026	0.003	32.473	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.724	-0.846	29.903	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.096	-0.047	29.479	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.042	-0.029	31.100	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.029	-0.005	34.275	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.042	-0.031	35.952	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.035	0.001	37.845	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.917	-0.950	41.308	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.905	-0.944	43.704	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.088	-0.096	45.378	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.890	-0.964	47.186	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.852	-0.918	41.909	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.064	-0.043	41.749	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.014	-0.011	43.266	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.968	-0.969	43.393	-0.127	-0.127	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.089	-0.036	38.115	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	TRP	0	-0.020	-0.012	40.773	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.023	-0.005	43.391	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.003	-0.019	44.244	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.874	-0.949	45.787	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.848	-0.897	42.656	-0.153	-0.153	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.100	-0.055	41.681	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.921	-0.940	41.132	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.005	0.010	39.678	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.029	-0.015	35.467	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.014	0.009	32.511	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.062	0.022	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.025	-0.018	25.463	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.854	-0.922	28.893	-0.281	-0.281	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.018	0.006	29.309	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.009	0.000	27.020	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.004	-0.002	24.822	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.005	-0.003	24.058	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.028	-0.036	25.022	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.042	-0.045	22.060	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.976	-0.985	19.323	-0.580	-0.580	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.025	0.006	20.014	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.084	-0.046	20.672	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.063	0.027	12.669	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.013	-0.027	12.696	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.865	0.940	15.984	0.294	0.294	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.019	0.001	18.250	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.842	-0.918	12.007	-1.278	-1.278	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.004	0.002	15.305	0.108	0.108	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.060	-0.019	10.545	0.089	0.089	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.089	0.073	11.954	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.041	-0.031	9.889	0.127	0.127	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.060	-0.047	12.749	0.091	0.091	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.052	-0.031	15.876	0.048	0.048	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.012	0.037	16.020	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.026	-0.002	17.281	0.068	0.068	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.003	-0.012	19.853	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.019	0.012	18.787	0.045	0.045	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.029	0.015	21.433	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.054	0.018	17.253	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.921	-0.958	18.837	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	0.016	21.294	0.038	0.038	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.881	0.926	22.660	0.032	0.032	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.035	-0.014	24.841	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.023	-0.038	27.106	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.892	0.943	27.982	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.035	-0.011	22.580	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.856	-0.889	23.946	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.013	0.004	20.853	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.026	-0.025	24.078	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.078	0.022	24.326	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.056	0.014	21.120	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.829	-0.887	25.449	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.740	0.877	27.265	0.111	0.111	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.013	-0.005	23.194	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.001	-0.002	26.140	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.023	0.021	28.617	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.942	-0.965	31.631	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.052	-0.032	30.288	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.036	0.035	32.426	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.030	-0.006	32.448	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.065	0.033	32.148	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.857	-0.934	32.023	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.072	-0.025	35.411	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.029	-0.023	37.214	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.076	-0.021	37.041	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.046	-0.020	33.360	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.032	0.011	30.767	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.883	0.936	31.017	0.076	0.076	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.098	0.062	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.762	0.865	28.589	0.112	0.112	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.048	0.032	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.041	0.022	24.935	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.928	-0.962	23.291	-0.127	-0.127	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.771	0.838	13.473	0.372	0.372	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.005	0.019	19.390	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.029	0.009	16.886	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.028	0.006	10.498	0.051	0.051	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.000	0.013	16.185	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.851	-0.931	18.836	-0.285	-0.285	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.003	-0.004	18.698	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.016	-0.001	19.110	0.038	0.038	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.779	0.870	20.970	0.423	0.423	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.036	0.000	24.217	0.036	0.036	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.031	-0.003	21.006	0.031	0.031	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.006	-0.005	24.294	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.027	0.008	26.630	0.034	0.034	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.022	-0.001	27.639	0.022	0.022	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.043	-0.035	25.834	0.039	0.039	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.042	-0.011	30.329	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.034	0.001	32.689	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.727	-0.840	32.308	-0.143	-0.143	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.011	0.022	34.458	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.010	0.001	36.330	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.004	-0.005	37.309	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.023	0.005	37.478	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.813	0.919	32.650	0.124	0.124	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.001	0.001	30.215	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.034	-0.031	32.154	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.030	0.018	28.943	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.002	-0.012	27.937	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.000	29.037	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.739	-0.840	31.023	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.041	-0.006	33.055	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.739	0.815	33.407	0.097	0.097	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.007	0.012	34.045	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.938	0.958	36.163	0.046	0.046	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.016	-0.008	37.681	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.015	0.007	33.757	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.921	0.971	33.905	0.030	0.030	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.052	0.025	35.808	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.044	-0.031	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.013	-0.010	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.008	-0.009	38.159	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.032	0.031	40.166	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.008	0.009	38.099	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.059	-0.017	33.165	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.028	0.014	35.937	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.060	0.025	35.933	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.010	0.003	37.641	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.145	-0.083	39.069	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.047	-0.023	39.844	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.036	0.015	42.352	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.016	0.006	41.280	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.030	-0.034	42.345	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.005	0.029	37.050	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	-0.019	41.584	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.783	-0.876	39.605	-0.172	-0.172	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.048	0.018	41.150	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.058	-0.027	41.758	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.069	-0.037	37.626	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.034	0.017	31.674	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.013	-0.013	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.754	-0.870	37.140	-0.142	-0.142	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.059	-0.036	37.434	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.032	-0.009	32.847	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.069	0.038	37.267	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.007	0.018	39.883	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.083	-0.061	39.089	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.049	-0.019	36.498	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.062	-0.042	39.987	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.084	0.057	41.808	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.007	-0.022	37.645	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.797	-0.847	43.887	-0.101	-0.101	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.061	-0.035	46.555	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.931	-0.964	48.650	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.145	-0.086	50.533	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.022	0.015	43.183	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.049	-0.029	43.831	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.006	0.006	39.501	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.068	-0.028	39.956	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.076	0.018	39.398	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.925	-0.954	36.105	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.722	-0.870	34.986	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.792	0.901	30.659	0.141	0.141	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.070	0.046	27.999	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.068	0.034	27.328	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.032	-0.031	23.007	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.817	0.894	24.241	0.206	0.206	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.044	-0.033	26.852	0.027	0.027	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.013	0.009	25.968	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.003	-0.004	21.811	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.048	0.047	24.173	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.005	-0.018	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.009	-0.001	26.792	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.034	-0.011	28.867	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.031	-0.007	31.183	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.019	0.008	33.316	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.887	-0.946	34.474	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.937	-0.985	37.656	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.968	-0.996	39.914	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.782	-0.830	34.554	-0.124	-0.124	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.063	-0.040	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.054	-0.003	39.231	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.107	-0.053	40.810	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.795	0.890	32.220	0.134	0.134	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.066	-0.051	37.436	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.068	-0.046	33.641	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.077	0.045	37.680	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.034	0.027	37.374	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.018	-0.009	32.150	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.788	-0.863	32.498	-0.168	-0.168	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.001	0.001	33.221	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.135	-0.084	33.568	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.025	-0.043	28.094	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.073	-0.026	30.056	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.024	0.013	26.570	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.046	0.021	30.553	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.679	0.835	29.553	0.150	0.150	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.814	0.872	27.376	0.143	0.143	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.014	-0.010	23.068	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.879	0.947	17.763	0.207	0.207	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.013	0.010	17.596	0.038	0.038	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.032	-0.027	16.932	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.028	0.011	10.877	0.107	0.107	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.844	-0.921	11.005	-0.299	-0.299	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.013	-0.020	7.045	-0.125	-0.125	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.869	-0.901	8.346	-0.799	-0.799	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.023	0.019	10.868	0.055	0.055	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.031	0.006	14.055	-0.063	-0.063	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.036	-0.021	14.796	0.070	0.070	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.009	0.006	19.237	0.041	0.041	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.016	-0.011	20.458	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.054	-0.008	22.929	0.037	0.037	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.027	0.017	25.126	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.023	-0.017	27.820	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.031	-0.045	30.426	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.017	0.028	31.793	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.755	-0.847	32.054	-0.123	-0.123	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.040	-0.011	34.688	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.082	0.041	38.117	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.008	0.001	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.053	0.020	43.482	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	HIS	0	-0.042	-0.043	45.100	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.061	-0.050	47.725	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.964	0.986	43.378	0.093	0.093	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.024	0.025	45.718	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.011	-0.003	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.024	0.007	42.237	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.774	-0.868	40.221	-0.148	-0.148	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.040	0.017	41.361	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.007	0.028	38.917	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.033	0.015	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.018	0.030	45.595	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.029	0.020	45.332	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.741	0.828	49.639	0.082	0.082	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.807	0.888	53.377	0.056	0.056	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.025	-0.025	54.395	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.051	0.014	56.476	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.034	0.014	56.942	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.070	0.020	52.117	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.748	-0.841	55.779	-0.054	-0.054	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.863	0.931	58.104	0.050	0.050	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.947	0.980	52.958	0.052	0.052	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.043	-0.033	51.637	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.865	0.943	55.898	0.042	0.042	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.995	1.015	51.438	0.060	0.060	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.012	0.005	57.834	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLN	0	0.028	0.009	56.293	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.058	-0.030	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.058	0.026	51.876	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.030	-0.012	48.538	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.092	0.075	45.060	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.810	0.906	47.802	0.081	0.081	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.854	-0.909	45.689	-0.090	-0.090	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.025	-0.020	43.661	0.009	0.009	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.888	-0.942	47.400	-0.075	-0.075	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.039	0.021	45.822	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.056	-0.032	48.199	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.767	0.890	51.622	0.071	0.071	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.019	0.003	50.740	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.053	0.021	48.542	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.033	-0.034	50.594	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.799	0.869	53.736	0.072	0.072	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.023	0.000	53.972	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.043	0.007	53.657	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.010	0.012	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.035	-0.014	53.564	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.031	0.016	49.373	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.028	0.018	52.710	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.031	-0.006	55.428	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.014	0.025	55.473	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.843	-0.904	56.422	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.005	-0.017	56.702	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.000	-0.013	58.728	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.025	-0.008	60.351	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.018	-0.003	60.900	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.890	-0.966	62.160	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	346	GLN	0	-0.037	0.009	64.670	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.743	0.862	58.334	0.063	0.063	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.033	0.042	61.716	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.725	-0.858	56.653	-0.069	-0.069	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.017	0.017	58.185	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.038	0.012	57.405	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.004	-0.016	56.341	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.001	0.015	52.447	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.069	-0.009	52.429	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.835	0.924	51.983	0.084	0.084	0.000	0.000	0.000	0.000
356	A	356	PRO	0	-0.002	0.006	47.050	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.861	0.928	46.404	0.094	0.094	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.031	0.027	42.856	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.004	-0.009	46.100	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.824	-0.901	49.170	-0.088	-0.088	0.000	0.000	0.000	0.000
361	A	361	TRP	0	0.014	0.020	44.086	0.006	0.006	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.047	0.021	46.860	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.053	-0.046	49.231	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.724	0.821	48.693	0.105	0.105	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.049	0.026	46.288	0.003	0.003	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.045	-0.022	51.020	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.058	-0.031	53.998	0.005	0.005	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.827	-0.878	51.762	-0.094	-0.094	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.039	-0.009	55.171	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.033	-0.010	49.391	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.030	-0.008	47.778	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.004	0.013	51.597	0.004	0.004	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.869	-0.958	54.098	-0.078	-0.078	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-1.024	-1.024	55.642	-0.088	-0.088	0.000	0.000	0.000	0.000
375	A	375	TYR	0	-0.010	-0.004	45.618	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.033	-0.039	49.276	0.004	0.004	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.053	0.036	46.179	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.758	0.874	40.934	0.150	0.150	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.022	0.013	44.899	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.728	0.827	36.865	0.174	0.174	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.068	-0.037	43.529	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	ILE	0	0.021	0.007	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.008	-0.005	40.331	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.030	-0.011	36.949	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	SER	0	0.043	0.036	40.361	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	TYR	0	-0.001	-0.022	36.402	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.050	0.034	42.103	0.004	0.004	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.026	-0.028	44.000	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.047	-0.031	44.025	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	GLN	0	0.025	0.001	42.413	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.007	-0.003	39.757	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.034	-0.008	38.677	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.053	0.020	35.329	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.898	-0.938	39.361	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.939	-0.986	40.810	-0.094	-0.094	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.011	-0.007	35.827	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.044	-0.013	40.270	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.767	-0.883	39.360	-0.158	-0.158	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.743	-0.831	41.899	-0.098	-0.098	0.000	0.000	0.000	0.000
400	A	400	HIS	0	0.000	-0.007	43.973	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.033	-0.023	46.198	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.021	-0.006	48.633	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.060	-0.035	49.869	0.007	0.007	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.077	0.047	51.577	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.056	0.026	50.686	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.044	0.027	53.510	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.050	-0.028	55.479	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.045	-0.028	50.940	0.003	0.003	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.050	0.038	55.635	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.864	-0.923	57.894	-0.066	-0.066	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.890	0.955	57.008	0.077	0.077	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.905	-0.958	60.453	-0.063	-0.063	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.042	-0.039	64.059	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.034	0.020	63.947	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.009	-0.016	61.482	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.061	0.031	59.671	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.749	0.853	60.603	0.063	0.063	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.031	-0.019	63.638	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.036	0.016	58.944	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.025	0.010	59.206	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.842	0.902	61.190	0.056	0.056	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.027	0.022	61.974	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.001	0.017	58.171	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.832	-0.890	61.299	-0.052	-0.052	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.799	-0.863	64.162	-0.052	-0.052	0.000	0.000	0.000	0.000
426	A	426	ALA	0	0.028	0.010	61.594	0.002	0.002	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.812	-0.878	59.871	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.871	0.925	63.424	0.051	0.051	0.000	0.000	0.000	0.000
429	A	429	ALA	0	0.004	0.010	65.948	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	VAL	0	0.013	0.008	61.788	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	THR	0	-0.043	-0.022	65.075	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.003	0.013	67.165	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.011	0.001	64.546	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.020	0.000	66.673	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.054	-0.036	67.328	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	LEU	0	0.031	0.019	70.542	0.002	0.002	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.039	0.028	67.483	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.057	-0.017	69.377	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.843	-0.933	71.245	-0.034	-0.034	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.001	0.006	71.184	0.002	0.002	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.003	0.008	70.258	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.880	0.923	72.287	0.036	0.036	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.065	-0.017	75.501	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.005	-0.018	73.917	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.085	-0.038	75.171	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.027	0.006	70.467	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.827	-0.927	68.318	-0.036	-0.036	0.000	0.000	0.000	0.000
448	A	448	PRO	0	-0.022	-0.038	69.268	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.932	-0.956	64.303	-0.042	-0.042	0.000	0.000	0.000	0.000
450	A	450	THR	0	0.027	0.006	61.291	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	PRO	0	0.025	0.019	63.291	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.884	0.938	65.180	0.041	0.041	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.010	-0.014	60.524	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ALA	0	0.060	0.037	60.331	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	455	ALA	0	-0.018	-0.010	61.003	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.890	0.939	61.362	0.053	0.053	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.852	-0.903	56.934	-0.063	-0.063	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.799	0.849	58.250	0.048	0.048	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.012	-0.016	60.034	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	PHE	0	-0.005	-0.034	57.165	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.032	0.033	55.807	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	462	MET	0	-0.063	-0.043	56.652	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.039	-0.018	59.374	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.768	-0.827	53.054	-0.085	-0.085	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.067	0.028	54.255	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	PRO	0	-0.024	-0.044	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	PHE	0	0.039	0.024	56.224	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	ARG	1	0.806	0.867	48.721	0.095	0.095	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.076	-0.033	54.713	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	TRP	0	-0.027	-0.017	56.284	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	LEU	0	-0.005	0.011	54.010	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.048	0.018	54.023	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	-0.113	-0.058	55.813	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.078	-0.023	58.679	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.075	0.031	58.084	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	476	PRO	0	0.079	0.037	58.593	0.003	0.003	0.000	0.000	0.000	0.000
477	A	477	GLY	0	-0.027	-0.003	61.761	0.002	0.002	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.098	-0.034	62.817	0.003	0.003	0.000	0.000	0.000	0.000
479	A	479	ASP	-1	-0.737	-0.884	65.334	-0.054	-0.054	0.000	0.000	0.000	0.000
480	A	480	ALA	0	0.052	0.024	67.170	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.056	-0.033	68.260	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.895	-0.950	67.583	-0.058	-0.058	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.906	0.939	62.681	0.064	0.064	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.863	0.903	66.616	0.055	0.055	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.949	0.964	67.878	0.048	0.048	0.000	0.000	0.000	0.000
486	A	486	ALA	0	-0.016	0.012	66.378	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	TRP	0	-0.012	-0.007	61.089	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	GLN	0	0.052	0.008	65.733	0.002	0.002	0.000	0.000	0.000	0.000
489	A	489	GLN	0	-0.033	-0.019	68.524	0.002	0.002	0.000	0.000	0.000	0.000
490	A	490	LYS	1	0.953	0.985	62.272	0.062	0.062	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.054	0.026	64.885	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	HIS	0	0.028	0.017	65.870	0.002	0.002	0.000	0.000	0.000	0.000
493	A	493	ARG	1	0.821	0.898	67.765	0.049	0.049	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.018	0.009	61.919	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.047	0.018	64.140	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.030	-0.022	66.960	0.002	0.002	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.837	-0.884	67.221	-0.046	-0.046	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.013	0.001	62.825	0.001	0.001	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.038	0.003	66.636	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	ARG	1	0.828	0.899	69.814	0.044	0.044	0.000	0.000	0.000	0.000
501	A	501	GLN	0	-0.002	0.008	64.168	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	LEU	0	0.009	0.013	65.445	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	VAL	0	0.004	-0.010	69.011	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.046	-0.020	70.651	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	GLU	-1	-0.722	-0.834	66.005	-0.044	-0.044	0.000	0.000	0.000	0.000
506	A	506	ALA	0	-0.054	-0.014	69.965	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.047	-0.029	72.650	0.001	0.001	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.923	-0.963	69.495	-0.036	-0.036	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.004	-0.001	71.224	0.001	0.001	0.000	0.000	0.000	0.000
510	A	510	ALA	0	-0.004	-0.007	73.149	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	TRP	0	-0.063	-0.033	76.835	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	ASN	0	-0.080	-0.044	73.210	0.002	0.002	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.138	0.069	74.133	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.831	0.913	75.197	0.024	0.024	0.000	0.000	0.000	0.000
515	A	515	VAL	0	0.018	0.018	77.671	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.037	0.027	81.162	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.936	0.961	83.908	0.021	0.021	0.000	0.000	0.000	0.000
518	A	518	GLY	0	-0.017	-0.003	85.961	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	LYS	1	1.031	0.994	81.684	0.023	0.023	0.000	0.000	0.000	0.000
520	A	520	ASN	0	0.048	0.034	79.929	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	THR	0	0.025	0.007	81.298	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.844	-0.923	82.418	-0.025	-0.025	0.000	0.000	0.000	0.000
523	A	523	VAL	0	0.023	0.033	76.829	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.027	-0.002	77.965	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.013	0.000	80.640	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	526	ASN	0	-0.044	-0.045	80.689	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	ALA	0	0.049	0.039	76.509	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	SER	0	-0.026	-0.007	77.871	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	ARG	1	0.931	0.944	80.145	0.027	0.027	0.000	0.000	0.000	0.000
530	A	530	ALA	0	-0.005	-0.004	76.182	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	ASP	-1	-0.773	-0.841	75.994	-0.038	-0.038	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.019	-0.022	77.044	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.894	0.956	77.277	0.032	0.032	0.000	0.000	0.000	0.000
534	A	534	PHE	0	0.020	0.020	70.180	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	535	ARG	1	0.817	0.872	74.929	0.035	0.035	0.000	0.000	0.000	0.000
536	A	536	ALA	0	-0.019	-0.005	76.248	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	537	GLU	-1	-0.802	-0.888	74.110	-0.039	-0.039	0.000	0.000	0.000	0.000
538	A	538	LEU	0	-0.014	0.004	69.605	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	539	LYS	1	0.866	0.923	73.490	0.038	0.038	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.773	0.882	75.280	0.040	0.040	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.848	-0.938	71.105	-0.045	-0.045	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.073	-0.022	67.978	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.027	0.024	72.283	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	MET	0	-0.070	-0.044	71.095	0.001	0.001	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.015	0.027	71.898	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.032	-0.025	73.712	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	SER	0	-0.033	0.002	74.431	0.001	0.001	0.000	0.000	0.000	0.000

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