FMO DATABASE

FMODB ID: N21NQ

Calculation Name: 2WCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WCS

Chain ID: A

ChEMBL ID:

UniProt ID: B2IUW9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9899184.609147
FMO2-HF: Nuclear repulsion	9707317.361624
FMO2-HF: Total energy	-191867.247523
FMO2-MP2: Total energy	-192438.652719

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.
-1.914	-0.555	-0.011	-0.557	-0.79	0.003

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 : -0.041 / q_NPA : -0.038

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	ILE	0	0.013	0.006	3.802	-1.759	-0.400	-0.011	-0.557	-0.790	0.003
4	A	4	GLN	0	-0.023	-0.004	5.724	0.829	0.829	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.032	-0.020	8.332	0.002	0.002	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.030	0.004	11.607	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.777	-0.885	14.391	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.092	-0.073	16.390	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.013	0.011	17.366	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.791	0.911	13.302	0.270	0.270	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.039	-0.007	19.383	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.023	-0.003	22.696	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.027	-0.010	24.476	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.005	-0.015	21.501	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.027	-0.035	27.375	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.041	0.032	29.611	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.004	-0.001	30.744	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.032	0.011	32.948	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.056	0.027	33.867	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.750	-0.871	36.694	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.732	0.858	39.225	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.045	0.044	37.734	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.088	0.031	40.038	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.899	0.969	41.814	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.036	-0.006	43.785	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.880	0.950	45.290	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.020	0.010	46.182	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.002	0.007	48.860	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.925	0.948	43.768	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.847	0.953	47.476	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.861	0.939	44.379	0.031	0.031	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.049	0.022	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.002	-0.012	46.029	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.034	0.007	43.234	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.916	-0.958	46.851	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	0.004	50.026	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.938	0.970	53.038	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.018	-0.016	51.286	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.957	-0.971	56.762	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.841	-0.933	57.792	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.012	-0.003	49.885	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.906	-0.949	56.608	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.061	-0.031	58.991	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.081	-0.022	53.985	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.051	0.021	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.009	-0.011	49.576	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.048	-0.005	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.014	-0.003	50.832	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.007	0.006	52.992	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.031	-0.012	42.654	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.913	0.949	47.453	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.067	-0.049	44.364	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.008	0.004	41.415	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.783	-0.919	39.911	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.012	0.006	34.560	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.015	0.002	37.721	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.012	0.006	40.627	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.022	-0.005	34.627	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.022	-0.018	37.038	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.840	-0.945	37.969	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.908	-0.949	39.894	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.027	-0.024	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.858	-0.904	37.188	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.079	-0.058	38.846	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.009	-0.001	33.628	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.058	0.027	33.004	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.049	-0.019	35.490	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.035	-0.007	35.335	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.030	0.021	33.987	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.076	-0.022	30.305	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.001	-0.006	26.351	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.030	0.019	25.292	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.007	0.016	27.311	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.013	0.009	25.765	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.006	0.006	27.681	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.029	0.010	28.692	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.015	0.003	29.994	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.002	-0.006	30.636	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.017	0.014	27.272	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.020	0.017	33.015	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.052	0.038	35.756	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.032	0.021	37.715	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.053	0.007	40.186	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.009	0.001	40.495	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.848	0.911	38.710	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.824	0.908	34.680	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.120	0.061	29.751	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.086	-0.034	33.136	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.026	-0.014	30.802	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.056	0.002	33.815	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.825	-0.941	33.482	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.015	-0.035	28.278	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.007	0.012	26.449	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.060	-0.029	31.187	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.019	0.021	32.514	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.803	-0.914	34.593	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.071	0.018	37.642	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.082	-0.034	40.861	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.033	-0.012	35.935	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.012	-0.007	39.279	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.018	0.003	37.344	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.048	0.004	33.436	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.920	-0.951	35.278	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.081	0.053	37.701	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.005	-0.019	28.464	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.858	0.942	30.932	0.058	0.058	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.875	-0.946	33.772	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.001	0.007	32.904	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.015	-0.009	27.378	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.871	-0.933	31.055	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.009	-0.005	32.813	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.012	-0.017	30.769	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.828	0.881	26.013	0.079	0.079	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.034	0.010	30.048	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.805	0.889	32.748	0.039	0.039	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.084	-0.047	26.615	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.049	-0.027	28.324	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.873	0.945	21.908	0.097	0.097	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.043	-0.004	25.302	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.045	-0.003	21.914	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.025	-0.022	24.079	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.804	-0.918	24.199	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.009	-0.009	24.008	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.002	0.003	24.810	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.048	0.026	21.434	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.024	0.034	25.691	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.085	0.013	26.854	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.012	0.023	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.017	-0.057	32.737	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.854	0.904	36.491	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.010	0.002	39.163	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.024	0.034	30.235	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.035	0.017	34.343	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.062	0.021	31.556	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.005	0.021	34.848	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.026	0.010	36.322	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.789	-0.878	37.389	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.021	-0.003	35.883	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.139	-0.077	39.111	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.969	-0.980	42.057	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.065	-0.021	41.053	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.036	-0.014	42.643	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.066	-0.057	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.026	-0.013	40.463	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.058	-0.029	38.163	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.005	-0.009	35.492	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.005	0.011	31.194	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.055	0.026	33.443	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.046	-0.027	29.002	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.001	0.001	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.021	-0.014	29.730	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.867	0.938	27.768	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.045	-0.022	33.039	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.931	-0.955	36.472	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.028	-0.005	38.730	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.004	0.003	39.168	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.001	-0.018	44.486	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.016	0.020	40.247	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.026	-0.007	44.386	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.033	0.021	42.366	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.001	-0.017	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.022	0.011	46.713	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.058	-0.002	47.681	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.949	-0.966	48.669	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.028	-0.009	49.134	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.129	0.059	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.091	-0.031	41.656	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.068	-0.002	41.504	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.038	-0.007	36.764	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.060	0.037	33.141	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.003	-0.009	34.907	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.032	0.008	29.392	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.018	-0.013	33.671	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	0.012	35.414	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.016	0.014	37.427	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.805	0.927	38.135	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.049	-0.043	39.403	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.029	-0.006	33.845	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.046	0.005	34.402	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.795	-0.915	30.345	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.004	0.011	27.082	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.031	-0.014	27.203	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.045	-0.046	22.175	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.868	-0.917	21.947	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.084	-0.046	22.123	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.024	0.001	20.562	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.868	-0.923	21.559	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.030	-0.004	24.114	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.876	0.940	15.016	0.070	0.070	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.821	-0.907	18.718	-0.120	-0.120	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.054	0.033	21.108	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.013	-0.012	21.021	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.029	0.030	15.077	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.906	-0.952	19.597	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.050	-0.015	22.090	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.001	-0.011	19.542	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.823	-0.955	17.381	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.067	-0.025	20.491	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.004	-0.015	24.202	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.005	0.010	17.891	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.918	0.956	20.884	0.117	0.117	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.083	-0.030	23.367	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.001	0.007	24.658	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.076	-0.033	22.650	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.789	-0.868	21.583	-0.107	-0.107	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.004	-0.012	19.382	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.077	-0.021	19.065	0.019	0.019	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.845	0.923	19.767	0.069	0.069	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.025	-0.008	17.563	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.815	-0.918	21.991	-0.067	-0.067	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.028	0.000	24.879	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.013	-0.007	19.776	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.015	-0.014	20.981	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.907	-0.965	22.375	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.048	-0.005	20.598	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.913	0.952	20.635	0.047	0.047	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.039	-0.011	18.847	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.005	-0.008	16.224	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.005	-0.019	12.800	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.049	0.015	13.300	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	TRP	0	0.040	0.012	14.581	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.017	0.016	9.677	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.804	-0.880	10.697	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.013	-0.026	12.187	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.758	0.866	7.336	0.562	0.562	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.906	-0.959	7.898	-0.123	-0.123	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.798	0.868	10.399	0.104	0.104	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.010	0.000	13.703	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.770	0.874	9.976	0.384	0.384	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.043	-0.007	11.824	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.076	0.001	12.816	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.002	-0.013	15.798	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.018	0.019	12.557	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.881	-0.938	12.936	-0.261	-0.261	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.045	-0.003	15.367	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.062	-0.063	14.987	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.002	0.004	13.864	0.024	0.024	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.036	0.011	16.045	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.020	0.020	18.392	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.839	-0.943	19.866	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.026	-0.022	20.283	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	TRP	0	0.031	0.030	23.130	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.004	-0.017	24.564	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.821	-0.897	20.759	-0.107	-0.107	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.032	0.006	18.315	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.857	0.901	16.020	0.084	0.084	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.080	-0.011	14.801	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.036	0.008	14.193	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.041	-0.001	12.406	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.809	-0.877	9.198	-0.253	-0.253	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.001	-0.013	7.055	-0.235	-0.235	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.116	-0.082	4.993	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.045	-0.024	7.373	0.130	0.130	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.012	0.003	11.064	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.752	-0.869	11.795	-0.455	-0.455	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.054	0.039	13.254	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.035	-0.011	16.131	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.025	0.003	19.503	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.013	0.008	22.538	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.090	0.025	23.874	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.074	-0.032	23.058	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.044	0.039	25.861	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.005	0.026	27.513	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.005	0.003	30.324	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.040	0.010	29.723	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.047	-0.007	30.567	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.009	0.021	33.341	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.027	0.017	35.602	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.034	-0.013	35.909	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.025	-0.009	36.806	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.008	-0.004	38.622	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.008	0.002	40.191	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.965	-1.011	41.872	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.896	0.961	44.120	0.020	0.020	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.051	-0.009	39.580	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.003	0.007	42.688	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.049	-0.033	41.400	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.906	-0.950	43.345	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.073	-0.059	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.008	0.043	36.913	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.054	0.007	34.354	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.009	-0.078	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.813	0.944	31.169	0.052	0.052	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.841	-0.906	30.794	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.035	-0.033	29.903	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.008	-0.007	30.768	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.039	-0.002	34.045	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.012	0.004	35.871	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.025	-0.029	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.004	-0.009	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.028	0.005	34.529	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.007	-0.001	38.818	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.000	0.003	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.005	0.001	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.860	-0.927	35.300	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	296	TYR	0	0.004	0.006	31.414	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.028	0.019	31.731	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.023	-0.016	30.401	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.968	0.986	29.363	0.039	0.039	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.017	-0.002	27.133	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.036	-0.034	26.049	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.984	-0.975	24.753	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.053	-0.031	23.277	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.026	-0.018	21.625	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.084	-0.017	20.050	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.017	0.004	19.391	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.019	-0.012	15.200	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.014	0.006	11.026	0.030	0.030	0.000	0.000	0.000	0.000
309	A	309	TRP	0	0.063	0.010	13.431	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.822	-0.919	10.174	-0.331	-0.331	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.019	0.010	10.364	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.031	-0.017	13.784	0.048	0.048	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.015	0.003	15.805	0.027	0.027	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.039	-0.039	14.742	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.020	0.038	17.075	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.002	0.017	19.163	0.012	0.012	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.021	-0.013	22.261	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.007	-0.001	25.193	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.006	-0.011	28.543	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.000	0.007	31.878	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.016	0.000	29.768	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.030	-0.023	29.784	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.877	-0.914	32.048	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	324	THR	0	0.014	0.004	32.800	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.052	-0.006	35.642	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.804	0.909	37.362	0.036	0.036	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.039	0.019	35.853	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.009	-0.001	38.645	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.027	-0.010	41.881	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.003	0.010	37.677	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.019	0.016	41.371	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.029	0.012	42.923	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.035	-0.010	45.347	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.804	-0.903	44.907	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.033	0.019	44.155	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.047	0.038	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.036	-0.044	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.033	-0.002	39.404	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.908	-0.957	38.636	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.022	-0.019	38.457	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.009	-0.002	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.009	-0.022	33.871	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.022	0.009	33.476	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.018	0.018	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.036	-0.012	28.204	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.026	-0.024	28.626	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.050	-0.027	29.539	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.035	0.023	23.943	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.015	-0.015	21.571	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.064	0.052	20.489	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.000	-0.016	21.307	0.015	0.015	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.032	-0.005	22.984	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.012	-0.018	26.448	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.003	0.001	28.205	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.013	0.022	31.899	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	TYR	0	-0.024	-0.010	33.648	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.017	-0.033	36.199	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.771	-0.904	36.197	-0.039	-0.039	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.716	-0.826	37.014	-0.037	-0.037	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.046	0.028	38.823	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.003	-0.020	41.541	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.035	0.009	41.886	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.030	0.015	42.171	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.027	-0.067	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.063	0.052	41.730	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.023	-0.014	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.791	-0.887	40.164	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.023	0.039	42.798	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-1.046	-1.034	43.738	-0.030	-0.030	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.041	-0.061	45.122	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.885	0.933	37.318	0.039	0.039	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.951	0.966	43.229	0.028	0.028	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.023	-0.027	42.996	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.077	-0.029	42.021	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.039	0.058	39.580	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.010	-0.017	42.165	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.893	-0.971	44.772	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.086	0.099	48.348	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.047	-0.136	49.295	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	TRP	0	0.069	-0.038	44.697	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	0.041	0.021	45.252	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.016	-0.012	45.565	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.905	-0.930	45.719	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.065	0.052	41.185	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.042	-0.003	40.891	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.049	-0.034	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	THR	0	0.003	0.016	38.869	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	0.001	-0.007	35.511	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.925	0.959	36.267	0.024	0.024	0.000	0.000	0.000	0.000
390	A	390	GLN	0	-0.036	-0.001	37.286	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.014	-0.001	34.704	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.011	0.018	31.735	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.019	-0.018	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.019	0.038	33.294	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.837	0.943	24.331	0.068	0.068	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.007	0.003	27.669	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.127	-0.086	30.097	0.003	0.003	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.027	-0.024	30.342	0.004	0.004	0.000	0.000	0.000	0.000
399	A	399	PRO	0	0.021	-0.005	25.141	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.038	0.025	25.018	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.012	-0.004	25.999	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.765	0.899	23.625	0.035	0.035	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.009	-0.023	19.511	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.025	0.028	21.090	0.004	0.004	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.851	-0.907	22.699	-0.042	-0.042	0.000	0.000	0.000	0.000
406	A	406	TYR	0	-0.051	-0.033	23.614	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	GLN	0	0.039	0.021	25.948	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.017	-0.016	28.578	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.022	-0.013	31.698	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	TYR	0	-0.003	-0.019	34.781	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.018	-0.008	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	412	GLN	0	-0.004	0.021	38.118	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.016	0.018	41.592	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLN	0	0.034	-0.001	42.022	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.007	0.015	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.007	-0.035	30.936	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.024	0.006	36.356	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	-0.016	0.013	29.800	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.052	0.019	30.830	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.757	0.887	23.759	0.045	0.045	0.000	0.000	0.000	0.000
421	A	421	THR	0	0.006	0.002	25.938	0.003	0.003	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.027	0.015	21.482	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.035	-0.010	24.565	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	THR	0	0.024	-0.007	26.009	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.910	-0.943	28.686	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.718	-0.851	29.064	0.008	0.008	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.041	-0.015	30.798	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ILE	0	0.024	0.021	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ILE	0	-0.018	-0.010	32.279	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.001	0.002	35.379	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	ILE	0	0.000	-0.008	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ASN	0	-0.054	-0.036	39.341	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.048	0.018	40.652	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.004	-0.003	42.601	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.004	-0.022	46.140	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	SER	0	-0.028	-0.014	49.289	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	SER	0	-0.022	-0.005	49.061	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.005	0.001	45.981	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	THR	0	-0.020	-0.022	46.840	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.002	-0.002	42.895	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.018	-0.003	44.637	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.038	-0.021	38.096	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.882	-0.936	39.108	0.008	0.008	0.000	0.000	0.000	0.000
444	A	444	VAL	0	-0.042	-0.024	36.577	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.067	0.025	36.192	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	SER	0	-0.073	-0.033	30.933	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.042	-0.010	31.635	0.002	0.002	0.000	0.000	0.000	0.000
448	A	448	HIS	0	-0.086	-0.037	29.888	0.006	0.006	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.089	-0.074	33.715	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	GLN	0	0.020	-0.012	36.322	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.065	-0.008	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	ASN	0	0.053	0.006	38.397	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.888	0.956	40.774	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.035	0.011	40.536	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.076	-0.021	36.055	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	TYR	0	0.046	-0.009	38.772	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.038	0.020	40.864	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	THR	0	-0.090	-0.024	42.747	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ALA	0	0.005	0.003	44.157	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.898	-0.960	46.071	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	461	ALA	0	-0.074	-0.015	46.593	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.868	-0.939	44.942	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	463	TRP	0	-0.052	-0.025	45.767	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	ASN	0	0.052	0.039	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.012	-0.032	44.895	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-1.020	-0.996	44.331	0.013	0.013	0.000	0.000	0.000	0.000
467	A	467	GLU	-1	-0.901	-0.972	40.143	0.016	0.016	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.060	-0.010	40.981	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.041	-0.034	40.132	0.002	0.002	0.000	0.000	0.000	0.000
470	A	470	GLN	0	-0.004	0.013	36.842	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	GLN	0	0.018	0.017	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	LEU	0	-0.001	0.007	39.585	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	SER	0	-0.038	-0.008	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	LEU	0	0.020	-0.013	40.589	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	THR	0	0.009	0.006	44.766	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LEU	0	-0.013	0.000	41.749	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.079	0.040	46.343	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.026	0.001	46.749	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.776	0.874	42.485	0.021	0.021	0.000	0.000	0.000	0.000
480	A	480	SER	0	0.016	0.012	43.766	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.031	0.009	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	CYS	0	-0.069	-0.012	39.486	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.001	0.006	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	LEU	0	0.015	0.014	37.146	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	GLY	0	0.069	0.006	36.254	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.022	-0.003	36.473	0.002	0.002	0.000	0.000	0.000	0.000

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