FMO DATABASE

FMODB ID: J23Q9

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	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	486
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9896316.312224
FMO2-HF: Nuclear repulsion	9704444.591063
FMO2-HF: Total energy	-191871.721161
FMO2-MP2: Total energy	-192442.555817

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.
-1.979	-0.465	-0.012	-0.56	-0.941	0.002

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 : -0.042 / q_NPA : -0.040

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	0.019	0.005	3.802	-1.835	-0.460	-0.011	-0.555	-0.809	0.002
4	A	4	GLN	0	-0.034	-0.009	4.745	0.687	0.826	-0.001	-0.005	-0.132	0.000
5	A	5	THR	0	-0.002	-0.005	8.346	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.030	0.014	11.661	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.787	-0.888	14.735	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.111	-0.074	16.398	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.002	0.003	17.631	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.762	0.879	12.920	0.234	0.234	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.029	0.004	19.628	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.020	0.003	22.750	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.012	-0.010	24.528	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.019	-0.009	21.681	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.050	-0.059	27.442	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.031	0.020	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.001	-0.003	30.818	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.023	0.010	33.013	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.059	0.028	33.910	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.791	-0.885	36.745	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.757	0.858	39.286	0.035	0.035	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.054	0.047	37.574	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.072	0.027	40.095	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.887	0.965	41.854	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.057	-0.024	43.730	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.793	0.890	44.477	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.013	0.006	45.596	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.006	-0.005	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.845	0.915	43.058	0.030	0.030	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.831	0.943	47.468	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.851	0.924	44.322	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.045	0.019	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.016	-0.013	46.026	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.010	-0.012	43.491	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.902	-0.939	47.142	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.011	-0.005	50.203	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.852	0.926	53.111	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.052	0.007	51.041	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.847	-0.921	56.755	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.881	-0.949	57.841	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.007	-0.001	49.913	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.862	-0.923	56.620	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.059	-0.028	59.012	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.080	-0.027	53.705	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.057	0.020	54.709	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.020	-0.013	49.629	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.021	-0.008	48.933	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.097	-0.029	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.029	0.011	53.024	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.036	-0.011	42.783	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.915	0.948	48.019	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.029	-0.029	44.417	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.018	-0.008	41.462	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.761	-0.900	39.953	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.021	0.000	34.349	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.008	0.003	37.744	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.030	0.019	40.642	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.017	-0.002	34.623	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.033	-0.010	37.057	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.756	-0.891	37.985	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.858	-0.919	40.076	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.001	-0.006	34.071	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.843	-0.899	37.214	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.074	-0.054	38.888	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.003	-0.001	33.705	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.073	0.036	33.307	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.035	-0.009	35.523	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.042	-0.009	35.136	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.034	0.022	34.035	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.092	-0.031	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.024	0.010	26.749	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.036	0.035	25.306	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.009	0.013	27.350	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.001	-0.023	25.810	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.017	0.012	27.735	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.032	0.035	28.756	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.017	0.000	29.713	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.009	-0.009	30.656	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.022	0.014	27.165	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.034	0.031	33.043	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.048	0.030	35.839	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.017	0.019	37.755	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.062	0.011	40.239	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.011	40.525	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.878	0.926	38.765	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.802	0.902	34.704	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.116	0.060	29.758	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.068	-0.028	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.025	-0.014	30.857	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.048	-0.007	33.859	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.819	-0.936	33.408	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.011	-0.020	28.038	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.011	0.004	26.379	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.040	-0.020	31.405	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.008	0.010	32.421	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.788	-0.912	34.605	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.069	0.018	37.664	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.072	-0.021	40.876	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.030	-0.014	36.125	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.018	-0.004	39.299	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.009	0.007	37.334	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.045	0.005	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.909	-0.950	35.265	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.052	0.041	37.687	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.006	-0.012	28.359	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.829	0.904	30.905	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.879	-0.948	33.754	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.001	32.828	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.016	-0.005	27.252	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.831	-0.894	31.045	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.001	-0.002	32.792	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.012	-0.018	30.810	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.849	0.900	25.830	0.076	0.076	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.051	0.004	30.035	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.796	0.879	32.769	0.036	0.036	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.101	-0.057	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.030	-0.018	28.356	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.831	0.917	21.287	0.102	0.102	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.030	-0.006	25.306	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.028	0.000	21.862	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.017	-0.014	24.117	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.808	-0.924	24.246	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.001	-0.010	24.055	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.019	-0.005	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.034	0.013	21.884	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.014	0.020	25.746	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.076	0.016	26.925	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	0.006	30.422	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.020	-0.040	32.805	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.854	0.910	36.593	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.012	0.005	39.423	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.006	0.024	30.368	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.029	0.017	34.476	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.064	0.023	31.277	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.009	0.009	35.062	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.029	-0.020	36.553	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.794	-0.881	37.606	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.026	0.000	36.117	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.126	-0.070	39.331	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.942	-0.957	42.262	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.089	-0.046	41.014	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.012	-0.002	42.865	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.067	-0.055	41.290	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.029	-0.013	40.666	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.029	-0.008	38.238	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.006	-0.012	35.574	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.002	0.007	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.049	0.026	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.041	-0.025	29.492	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.002	-0.002	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.026	-0.013	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.852	0.929	28.395	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.026	-0.010	33.289	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.915	-0.962	36.716	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.003	-0.014	38.979	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.000	0.006	39.238	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.009	-0.014	44.724	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.016	0.024	40.669	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.049	0.013	44.634	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.057	0.034	42.519	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	-0.023	44.071	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.036	-0.029	46.954	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.036	0.018	47.769	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.912	-0.944	48.827	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.036	-0.002	49.354	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.094	0.042	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.088	-0.025	42.198	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.068	-0.022	41.723	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.032	0.004	37.016	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.051	0.033	33.600	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.000	-0.005	35.156	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.045	0.015	29.982	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.023	-0.017	33.761	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	0.017	35.518	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.013	-0.001	37.519	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.804	0.905	38.217	0.024	0.024	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.034	-0.035	39.459	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.015	0.003	33.926	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.032	0.009	34.514	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.773	-0.884	30.462	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.005	0.003	27.268	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.052	-0.023	27.325	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.026	-0.033	22.458	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.858	-0.902	22.189	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.088	-0.050	22.347	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.031	0.005	20.534	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.838	-0.903	21.755	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.020	-0.007	24.377	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.856	0.928	14.853	0.070	0.070	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.846	-0.920	18.640	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.048	0.023	21.298	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.012	-0.012	21.312	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.043	0.025	15.581	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.931	-0.967	19.800	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.033	-0.008	22.265	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.002	-0.012	19.574	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.787	-0.899	17.938	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.072	-0.028	20.687	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.007	-0.014	24.315	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.010	0.007	17.957	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.832	0.916	20.942	0.123	0.123	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.080	-0.031	23.517	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.003	0.010	24.625	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.065	-0.029	22.635	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.777	-0.866	21.579	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.009	-0.011	19.401	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.088	-0.022	19.085	0.019	0.019	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.811	0.873	19.826	0.063	0.063	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.036	-0.016	17.648	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.811	-0.920	22.069	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.021	-0.001	24.967	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.012	-0.001	19.843	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.001	0.001	21.081	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.870	-0.957	22.489	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.047	0.002	20.877	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.837	0.914	20.792	0.044	0.044	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.026	-0.017	19.002	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.001	-0.008	16.419	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.007	-0.020	13.063	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.022	0.009	13.560	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	TRP	0	0.063	0.020	14.681	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.011	0.017	9.582	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.774	-0.867	10.842	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.003	-0.050	12.425	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.823	0.914	7.438	0.513	0.513	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.911	-0.953	8.194	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.776	0.858	10.633	0.101	0.101	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.028	-0.011	13.910	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.763	0.856	9.985	0.361	0.361	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.041	-0.007	11.899	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.065	-0.019	12.953	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.012	-0.015	15.929	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.040	0.024	12.307	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.859	-0.937	12.913	-0.231	-0.231	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.019	0.015	15.347	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.048	-0.047	15.007	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.003	0.003	14.074	0.022	0.022	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.037	0.011	16.127	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.021	0.022	18.492	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.751	-0.865	19.968	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.037	-0.028	20.194	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	TRP	0	0.016	0.026	23.256	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.016	-0.007	24.733	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.831	-0.902	20.436	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.041	0.006	18.469	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.869	0.908	16.182	0.063	0.063	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.090	-0.020	14.916	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.031	0.012	14.225	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.041	0.001	12.569	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.769	-0.855	9.076	-0.202	-0.202	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.017	-0.019	7.207	-0.207	-0.207	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.113	-0.078	5.123	-0.145	-0.145	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.038	-0.036	7.479	0.123	0.123	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.020	0.009	11.160	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.766	-0.869	11.789	-0.429	-0.429	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.044	0.017	13.347	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.031	-0.018	16.246	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.041	-0.001	19.621	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.012	-0.015	22.648	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.050	-0.018	24.004	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.064	-0.030	23.227	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.025	0.030	26.003	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.001	0.006	27.652	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.001	0.007	30.458	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.062	0.023	29.860	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.052	0.022	30.709	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.009	0.021	33.479	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.035	0.018	35.769	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.047	-0.016	35.978	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.012	-0.005	36.976	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.006	-0.007	38.756	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.025	0.021	40.332	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.894	-0.958	42.016	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.775	0.877	44.336	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.045	-0.007	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.000	0.001	42.826	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.050	-0.037	41.303	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.916	-0.943	43.483	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.057	-0.060	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.019	0.012	37.109	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.051	0.039	34.684	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.007	-0.018	34.926	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.774	0.860	31.447	0.047	0.047	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.828	-0.882	30.937	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.009	-0.035	30.040	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.002	-0.008	31.439	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.041	0.000	34.193	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.027	-0.001	36.016	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.008	-0.017	37.116	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.002	-0.014	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.029	0.004	34.671	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.032	-0.020	38.970	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.011	0.013	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.005	0.001	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.850	-0.923	35.397	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.003	-0.005	31.636	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.028	0.022	31.881	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.025	-0.022	30.503	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.834	0.911	29.048	0.031	0.031	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.027	-0.004	27.422	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.028	-0.024	26.198	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.901	-0.919	24.850	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.025	23.437	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.008	-0.008	21.777	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.085	-0.028	20.136	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.013	0.007	19.487	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.022	-0.006	15.418	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.017	0.009	11.120	0.029	0.029	0.000	0.000	0.000	0.000
309	A	309	TRP	0	0.059	0.009	13.580	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.825	-0.905	10.117	-0.278	-0.278	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.005	-0.002	10.529	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.050	-0.015	13.907	0.035	0.035	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.019	0.006	16.037	0.023	0.023	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.020	-0.012	14.756	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.018	0.044	17.167	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.010	0.009	19.276	0.011	0.011	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.022	-0.007	22.364	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.024	0.004	25.307	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.014	-0.006	28.656	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.006	0.003	31.975	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.038	0.020	29.659	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.034	-0.019	29.556	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.828	-0.889	32.168	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	324	THR	0	0.007	-0.003	32.847	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.052	-0.006	35.757	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.788	0.902	37.477	0.032	0.032	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.017	0.008	35.921	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.016	0.002	38.759	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.028	-0.014	41.992	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.004	0.008	37.752	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.027	0.016	41.435	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.025	0.008	43.049	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.035	-0.010	45.465	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.808	-0.896	45.192	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.044	0.017	44.274	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.043	0.035	43.351	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.019	-0.045	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.033	0.002	39.401	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.868	-0.906	38.747	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.014	-0.010	38.567	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.001	-0.020	35.280	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.013	-0.019	33.988	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.019	0.013	33.581	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.004	0.021	32.072	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.035	-0.011	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.001	-0.011	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.036	-0.022	29.590	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.043	0.028	24.013	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.004	0.003	21.589	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.060	0.038	20.592	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.005	-0.009	21.396	0.013	0.013	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.023	0.004	23.072	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.025	0.008	26.455	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.006	-0.003	28.296	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.024	0.022	31.988	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	TYR	0	0.007	0.008	33.737	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.005	-0.012	36.276	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.753	-0.900	36.521	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.730	-0.820	37.056	-0.033	-0.033	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.054	-0.031	38.907	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.001	-0.004	41.632	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.034	-0.007	42.055	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.030	0.021	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.012	-0.033	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.051	0.038	41.840	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.000	0.004	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.821	-0.931	40.273	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.043	0.047	42.906	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-1.020	-1.028	43.829	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.043	-0.037	44.966	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.801	0.875	37.538	0.035	0.035	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.920	0.964	43.338	0.026	0.026	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.000	-0.011	43.056	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.045	-0.019	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.021	0.051	39.548	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.028	-0.008	42.263	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.910	-0.977	44.832	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.054	0.121	48.407	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.070	-0.138	49.364	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	TRP	0	0.031	-0.021	45.019	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	0.038	0.032	45.581	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.015	-0.008	45.652	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.888	-0.920	45.851	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.087	0.035	40.990	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.033	0.007	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.060	-0.050	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.018	-0.018	39.143	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	-0.014	-0.022	35.602	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.894	0.938	36.344	0.020	0.020	0.000	0.000	0.000	0.000
390	A	390	GLN	0	-0.040	-0.007	37.326	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.019	-0.001	34.846	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.002	0.017	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.024	-0.015	32.461	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.022	0.019	33.354	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.817	0.916	24.553	0.054	0.054	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.014	-0.015	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.116	-0.064	30.095	0.003	0.003	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.035	-0.024	30.334	0.003	0.003	0.000	0.000	0.000	0.000
399	A	399	PRO	0	0.012	-0.002	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.025	0.014	25.009	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.025	-0.006	25.990	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.761	0.885	23.589	0.025	0.025	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.035	-0.013	19.495	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.008	0.017	21.085	0.006	0.006	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.876	-0.925	22.702	-0.017	-0.017	0.000	0.000	0.000	0.000
406	A	406	TYR	0	-0.043	-0.013	23.614	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	0.043	0.034	25.948	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.014	-0.014	28.578	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.016	-0.010	31.707	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	TYR	0	0.005	-0.018	34.824	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.018	-0.004	35.951	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	GLN	0	-0.011	0.016	38.130	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.012	0.016	41.630	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLN	0	0.050	0.005	41.912	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.011	0.008	41.163	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.002	-0.033	31.027	0.002	0.002	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.028	0.018	36.356	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	-0.008	0.010	29.904	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.048	0.020	30.824	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.750	0.872	23.905	0.029	0.029	0.000	0.000	0.000	0.000
421	A	421	THR	0	0.009	0.002	25.959	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.021	0.011	21.391	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.031	-0.007	24.526	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	THR	0	0.024	-0.005	25.981	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.882	-0.924	28.626	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.713	-0.845	29.045	0.019	0.019	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.032	-0.012	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ILE	0	0.020	0.015	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ILE	0	-0.022	-0.010	32.159	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.009	-0.002	35.379	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	ILE	0	0.013	-0.006	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ASN	0	-0.035	-0.019	39.466	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.045	0.023	40.648	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.030	0.007	42.735	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.003	-0.015	46.277	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	SER	0	-0.033	-0.015	49.433	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	SER	0	0.019	0.007	49.193	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.044	-0.014	46.025	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	THR	0	-0.014	-0.032	46.825	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.011	-0.001	42.875	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.008	0.002	44.637	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.048	-0.027	38.113	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.889	-0.937	39.298	0.016	0.016	0.000	0.000	0.000	0.000
444	A	444	VAL	0	-0.023	-0.020	36.623	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.067	0.025	36.324	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	SER	0	-0.076	-0.043	30.976	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.056	-0.021	31.684	0.002	0.002	0.000	0.000	0.000	0.000
448	A	448	HIS	0	-0.102	-0.049	30.109	0.007	0.007	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.094	-0.073	33.748	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	GLN	0	0.025	-0.003	36.322	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.067	-0.015	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	ASN	0	0.031	0.004	38.397	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.895	0.966	40.759	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.035	0.014	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.068	-0.022	35.983	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	TYR	0	0.037	-0.009	38.820	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.031	0.014	40.864	0.001	0.001	0.000	0.000	0.000	0.000
458	A	458	THR	0	-0.098	-0.030	42.761	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ALA	0	0.009	0.005	44.172	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.882	-0.955	46.071	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	ALA	0	-0.056	-0.028	46.593	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.871	-0.936	44.949	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	TRP	0	-0.047	-0.025	45.767	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	ASN	0	0.062	0.034	41.188	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	-0.021	-0.035	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.980	-0.967	44.693	0.019	0.019	0.000	0.000	0.000	0.000
467	A	467	GLU	-1	-0.844	-0.937	40.524	0.022	0.022	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.074	-0.015	41.031	0.002	0.002	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.075	-0.059	40.035	0.002	0.002	0.000	0.000	0.000	0.000
470	A	470	GLN	0	0.000	0.009	37.128	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	GLN	0	0.006	0.002	41.019	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	LEU	0	-0.006	0.002	39.536	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	SER	0	-0.046	-0.014	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	LEU	0	0.014	-0.003	40.732	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	THR	0	-0.022	0.014	44.766	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LEU	0	-0.002	0.012	41.694	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.060	0.026	46.343	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.038	-0.014	46.872	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.772	0.877	42.451	0.015	0.015	0.000	0.000	0.000	0.000
480	A	480	SER	0	0.008	0.008	43.902	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.037	0.009	40.066	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	CYS	0	-0.034	-0.005	39.487	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.021	-0.002	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	LEU	0	0.006	0.014	37.137	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	GLY	0	0.080	0.005	36.234	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.026	-0.004	36.471	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)