FMO DATABASE

FMODB ID: 8234Y

Calculation Name: 4CMR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CMR

Chain ID: A

ChEMBL ID:

UniProt ID: I3RE04

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	596
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15161882.107098
FMO2-HF: Nuclear repulsion	14915836.90201
FMO2-HF: Total energy	-246045.205089
FMO2-MP2: Total energy	-246765.076849

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.
-29.512	-15.978	20.255	-13.196	-20.591	-0.099

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 : -0.068 / q_NPA : -0.029

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	MET	0	-0.063	-0.013	2.379	-1.018	2.982	3.007	-2.339	-4.668	0.006
4	A	4	LYS	1	0.829	0.931	3.724	3.998	4.319	0.009	-0.094	-0.236	-0.001
5	A	5	PHE	0	0.033	0.002	6.398	0.548	0.548	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.002	-0.010	8.678	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.009	-0.018	12.338	0.105	0.105	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.796	0.890	15.592	0.128	0.128	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.021	-0.004	18.735	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.821	0.903	22.181	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.039	0.032	25.688	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.055	-0.071	28.652	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.012	-0.003	32.182	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.005	0.003	35.457	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.052	0.025	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.813	-0.892	40.728	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.019	0.001	43.826	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.038	-0.022	46.545	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.058	-0.072	49.535	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	0.010	49.290	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.025	-0.024	51.909	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.757	-0.856	54.503	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.029	55.386	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.017	0.011	56.425	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.042	0.011	53.201	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.023	0.018	52.858	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.858	-0.905	51.209	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.002	0.010	46.477	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.052	-0.013	46.248	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.961	0.979	48.540	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.052	0.020	43.978	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.017	0.030	50.412	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.809	-0.870	45.063	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.854	0.914	44.937	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.088	-0.030	47.270	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.009	-0.015	44.323	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.028	0.000	44.376	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.037	0.029	39.088	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.046	-0.021	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.021	0.010	33.427	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.931	-0.963	33.034	0.093	0.093	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.009	-0.008	29.025	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.784	0.868	24.545	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.927	-0.969	30.110	0.131	0.131	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.904	-0.912	33.381	0.047	0.047	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.823	-0.910	34.858	0.053	0.053	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.006	0.017	34.379	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.910	0.959	37.543	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.022	0.005	40.794	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.944	0.959	42.028	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.004	0.003	42.660	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.093	0.046	33.657	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.019	-0.035	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.783	0.853	37.899	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.003	0.004	37.921	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.036	0.021	32.338	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.046	-0.019	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.846	0.907	34.592	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.029	0.018	31.642	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.021	-0.043	29.681	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.818	-0.858	29.537	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.026	-0.043	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.023	-0.011	24.663	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.798	-0.877	24.955	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.826	-0.895	25.406	0.037	0.037	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.012	-0.033	21.505	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.042	-0.027	20.621	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.791	0.875	20.795	0.059	0.059	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.077	-0.023	20.935	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.080	-0.028	15.715	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.817	-0.895	13.801	-0.285	-0.285	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.917	-0.953	16.438	-0.338	-0.338	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.009	0.003	16.209	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.018	0.022	13.758	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.007	0.002	14.106	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.002	0.010	16.734	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.003	-0.005	19.801	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.775	-0.852	23.180	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.064	0.025	26.456	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.777	-0.850	29.730	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.014	0.007	32.592	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.027	-0.009	35.405	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.008	-0.021	33.084	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.033	0.025	31.872	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.015	0.011	35.030	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.055	-0.028	38.204	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.039	-0.013	34.056	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.002	0.010	37.483	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.926	0.968	39.255	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.104	-0.036	39.965	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.865	0.913	38.220	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.140	0.073	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.821	0.901	35.405	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.010	-0.006	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.005	-0.014	33.251	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.045	0.025	33.482	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	GLH	0	-0.035	-0.038	30.785	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.022	0.022	28.743	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.024	-0.019	28.746	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.815	-0.880	29.594	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.045	-0.051	24.195	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.072	-0.036	24.903	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.939	-0.980	26.151	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.095	-0.056	25.258	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.009	0.025	19.905	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.044	-0.022	20.056	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.858	-0.942	19.766	-0.329	-0.329	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.037	-0.007	21.456	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.085	-0.040	23.023	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.012	0.017	25.297	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.041	28.250	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.005	-0.004	30.555	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.021	0.010	34.079	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.000	-0.016	36.893	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.007	0.018	31.244	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.059	0.045	35.261	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.017	-0.011	33.324	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.018	0.031	33.988	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.001	0.001	33.619	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.073	-0.046	36.787	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.040	0.030	39.295	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.060	-0.051	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.894	0.939	40.420	0.078	0.078	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.068	0.046	42.315	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.662	-0.798	42.737	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.009	-0.002	37.336	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.829	-0.893	38.912	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.019	0.015	40.542	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.006	-0.007	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.003	-0.002	35.906	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.943	0.972	36.168	0.106	0.106	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.019	0.017	38.194	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.048	-0.038	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.023	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.794	-0.839	34.507	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.035	0.023	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.016	-0.026	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.001	0.018	32.170	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.017	0.006	33.537	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.018	0.021	28.630	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.024	-0.021	27.935	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.031	0.030	29.742	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.942	0.953	29.267	0.239	0.239	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.860	0.963	24.092	0.256	0.256	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.006	0.010	25.553	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.005	0.001	22.431	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.028	0.018	24.665	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.016	0.016	21.765	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.012	-0.015	23.904	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.013	0.011	21.997	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.017	0.019	26.937	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.062	0.032	28.342	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.808	-0.892	28.310	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.019	-0.019	23.708	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.017	0.001	27.206	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.006	0.009	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.017	-0.002	30.598	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.911	0.952	32.072	0.130	0.130	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.896	-0.955	33.196	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.012	-0.013	33.023	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.015	0.009	30.319	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.870	0.936	32.130	0.105	0.105	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.027	0.008	34.924	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.008	0.008	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.005	-0.025	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.057	-0.041	32.914	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.042	-0.007	35.697	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.025	-0.010	31.334	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.912	-0.965	34.350	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.780	0.899	28.991	0.201	0.201	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.853	-0.924	25.880	-0.290	-0.290	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.001	-0.003	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.015	-0.009	20.098	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.004	-0.019	23.547	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.027	-0.006	19.459	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.001	-0.002	20.713	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.714	-0.827	19.955	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.721	-0.843	15.205	-0.108	-0.108	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.739	0.854	19.189	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.016	-0.022	22.010	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.007	0.017	17.687	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.006	-0.013	23.118	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.028	-0.023	25.257	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.001	0.009	20.903	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.027	-0.014	18.896	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.060	0.015	15.730	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.012	-0.013	14.225	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.010	0.013	14.480	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.024	0.013	16.525	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.787	0.857	11.374	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.002	-0.003	8.525	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.013	0.029	11.526	-0.192	-0.192	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.075	-0.022	13.754	0.060	0.060	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.005	-0.005	16.455	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.856	0.932	19.451	0.318	0.318	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.019	0.006	23.085	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.022	-0.002	25.991	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.005	0.003	29.679	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.820	-0.895	32.017	-0.123	-0.123	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.008	-0.025	33.886	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.910	0.974	31.808	0.171	0.171	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.044	-0.048	27.687	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.025	0.021	26.264	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.054	0.002	20.437	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.045	-0.015	20.758	0.037	0.037	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.048	0.018	13.804	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.017	-0.007	16.857	0.039	0.039	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.753	0.882	15.912	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.037	0.021	10.988	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.050	-0.041	15.488	0.040	0.040	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.049	0.031	12.587	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.016	0.006	10.633	0.031	0.031	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.006	-0.009	14.857	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.834	-0.918	17.099	0.073	0.073	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.007	0.023	16.355	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.008	-0.002	16.610	0.023	0.023	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.016	-0.008	18.442	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.031	-0.027	21.730	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.066	-0.031	21.387	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.010	-0.005	20.616	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.002	0.014	14.774	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.832	-0.904	17.080	0.560	0.560	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.057	0.014	14.235	0.036	0.036	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.848	-0.906	11.106	1.639	1.639	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.003	0.001	12.237	0.163	0.163	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.029	-0.016	12.165	0.031	0.031	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.024	-0.006	8.117	0.049	0.049	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.828	0.911	7.717	-0.744	-0.744	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.031	-0.019	7.717	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.017	0.005	6.111	-0.217	-0.217	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.046	0.013	3.469	-0.781	-0.218	0.071	-0.150	-0.484	0.001
232	A	232	GLU	-1	-0.837	-0.893	2.595	-1.411	0.008	0.729	-0.866	-1.281	-0.014
233	A	233	GLY	0	-0.035	-0.013	5.257	-0.427	-0.425	-0.001	0.000	0.000	0.000
234	A	234	CYS	0	-0.084	-0.034	5.895	-0.141	-0.141	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.011	0.003	2.617	-0.881	-0.517	0.912	-0.223	-1.053	-0.001
236	A	236	ASP	-1	-0.784	-0.878	4.286	-0.535	-0.433	0.000	-0.018	-0.084	0.000
237	A	237	VAL	0	-0.014	-0.032	6.304	-0.204	-0.204	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.001	-0.004	7.262	0.019	0.019	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.933	0.969	7.714	0.937	0.937	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.770	-0.858	2.670	-10.991	-6.662	1.861	-2.866	-3.323	-0.033
241	A	241	LYS	1	0.832	0.927	5.932	-0.138	-0.138	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.939	-0.971	8.851	-0.643	-0.643	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.031	0.023	7.158	0.121	0.121	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.085	-0.045	8.237	0.066	0.066	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.792	-0.902	7.192	-2.681	-2.681	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.082	-0.064	2.999	0.362	1.087	0.048	-0.231	-0.542	0.000
247	A	247	LEU	0	0.006	0.005	7.552	-0.291	-0.291	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.021	-0.012	6.675	0.191	0.191	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.019	0.003	9.516	0.046	0.046	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.007	11.919	0.066	0.066	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.036	0.010	15.143	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.008	0.014	18.856	0.040	0.040	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.810	-0.906	21.643	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.011	0.001	23.628	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.734	-0.857	25.237	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.069	-0.036	22.990	0.019	0.019	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.012	-0.015	20.844	0.028	0.028	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.013	-0.017	24.619	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.015	0.009	26.109	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.039	-0.022	24.596	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.048	0.030	27.482	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.991	0.977	24.604	-0.176	-0.176	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.042	0.004	22.110	0.052	0.052	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.063	0.034	21.519	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.807	-0.900	21.127	0.164	0.164	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.754	0.877	19.036	-0.252	-0.252	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.008	0.003	15.897	0.066	0.066	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.032	0.017	16.050	0.035	0.035	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.007	0.006	15.763	0.027	0.027	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.024	-0.023	10.611	0.012	0.012	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.024	0.009	11.317	0.182	0.182	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.822	-0.883	10.760	0.536	0.536	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.019	0.008	10.520	0.076	0.076	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.030	-0.023	6.758	0.617	0.617	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.862	0.914	6.209	0.508	0.508	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.760	0.857	6.704	-0.802	-0.802	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.748	0.867	3.872	-3.756	-3.178	0.055	-0.132	-0.502	0.000
278	A	278	GLY	0	0.005	0.007	2.525	-1.654	1.153	1.473	-1.709	-2.571	-0.017
279	A	279	ILE	0	-0.027	-0.002	1.915	-12.102	-14.024	12.083	-4.530	-5.631	-0.040
280	A	280	GLU	-1	-0.805	-0.891	3.746	-1.847	-1.601	0.008	-0.038	-0.216	0.000
281	A	281	ILE	0	-0.013	-0.024	6.793	0.161	0.161	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.005	0.005	9.369	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.017	-0.002	11.913	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.039	-0.008	14.930	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	0.022	16.184	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.784	-0.877	15.431	-0.691	-0.691	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.029	-0.001	9.570	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.013	-0.008	14.142	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.752	0.856	16.438	0.740	0.740	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.879	0.966	11.494	1.384	1.384	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.767	0.864	11.543	1.252	1.252	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.036	-0.020	16.111	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.054	-0.032	18.029	0.032	0.032	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.100	-0.046	17.112	0.031	0.031	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.841	-0.910	13.468	-1.015	-1.015	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.024	-0.028	9.318	-0.141	-0.141	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.875	0.940	11.643	1.195	1.195	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.018	0.000	12.678	-0.166	-0.166	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.001	0.005	13.942	0.062	0.062	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.019	-0.009	16.335	0.020	0.020	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.016	0.018	20.128	0.023	0.023	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.754	-0.845	14.136	-0.924	-0.924	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.013	-0.013	19.930	0.049	0.049	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.757	-0.859	23.474	-0.267	-0.267	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.042	-0.021	23.795	0.022	0.022	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.037	-0.011	16.711	0.008	0.008	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.846	0.923	21.774	0.219	0.219	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.019	0.001	19.822	0.009	0.009	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.054	-0.029	23.799	0.009	0.009	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.032	0.017	24.891	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.800	0.903	26.646	0.056	0.056	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.806	-0.891	29.157	-0.100	-0.100	0.000	0.000	0.000	0.000
313	A	314	TYR	0	-0.081	-0.063	32.149	0.008	0.008	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.023	-0.001	27.224	0.006	0.006	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.003	-0.021	27.494	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.030	0.015	22.070	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.021	-0.028	24.245	0.014	0.014	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.772	-0.885	26.863	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	320	TYR	0	-0.075	-0.069	28.212	0.008	0.008	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.020	-0.005	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.809	-0.867	27.946	0.036	0.036	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.022	-0.009	29.753	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.026	-0.025	28.489	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.008	-0.006	30.583	0.006	0.006	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.805	-0.904	29.478	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.029	0.004	25.818	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.859	0.938	24.445	0.069	0.069	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.014	-0.005	24.986	0.010	0.010	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.037	-0.033	27.534	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.651	-0.798	30.729	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	332	MET	0	-0.016	0.003	31.835	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.815	0.911	29.715	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	334	TRP	0	-0.009	-0.001	29.730	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.004	0.005	36.771	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.011	0.008	38.358	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	ILE	0	-0.028	-0.020	39.207	0.004	0.004	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.786	0.854	34.725	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.825	0.869	35.334	0.047	0.047	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.881	-0.933	33.275	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.784	-0.871	37.331	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.049	-0.013	40.185	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.033	-0.004	40.289	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.031	0.016	41.028	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	ILE	0	0.004	0.007	36.547	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	HIS	1	0.827	0.894	39.926	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.782	0.863	32.731	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	348	TRP	0	-0.005	-0.002	36.910	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	TYR	0	0.017	0.005	38.423	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.891	0.938	40.574	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.907	-0.951	40.190	0.052	0.052	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.884	0.948	42.404	-0.027	-0.027	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.815	0.892	42.079	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	354	VAL	0	0.023	0.008	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.020	-0.034	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.017	-0.031	38.923	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	LEU	0	0.044	0.023	42.271	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	TRP	0	0.004	-0.007	41.035	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.826	0.934	37.097	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	PHE	0	0.028	0.019	42.836	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.013	0.011	44.210	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.027	0.014	43.512	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.022	-0.005	41.114	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.834	0.916	44.027	0.023	0.023	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.047	0.023	47.059	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.049	0.013	45.378	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.843	0.948	42.415	0.046	0.046	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.857	-0.895	47.048	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.053	0.037	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.015	-0.018	44.633	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.886	0.949	48.790	0.036	0.036	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.014	0.023	50.961	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	VAL	0	0.046	0.023	50.939	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.785	0.877	47.245	0.053	0.053	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.041	-0.050	51.714	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.063	0.051	54.893	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.015	0.002	52.488	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.031	-0.023	51.874	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.806	-0.858	55.921	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	380	MET	0	0.008	0.005	58.977	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.006	0.011	54.444	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.855	0.913	58.883	0.038	0.038	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.057	-0.030	61.012	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	GLN	0	-0.003	0.003	60.854	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.002	0.006	62.606	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	VAL	0	0.006	0.022	56.107	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.024	-0.032	58.907	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.876	-0.930	53.736	-0.067	-0.067	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.002	-0.018	50.769	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.812	-0.909	47.846	-0.080	-0.080	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.886	0.949	49.526	0.071	0.071	0.000	0.000	0.000	0.000
391	A	392	ILE	0	0.029	0.019	51.273	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.726	0.837	45.656	0.081	0.081	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.842	-0.902	46.578	-0.083	-0.083	0.000	0.000	0.000	0.000
394	A	395	PHE	0	0.035	0.021	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.003	-0.006	47.108	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.025	-0.006	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.797	0.896	43.876	0.077	0.077	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.013	-0.005	45.994	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	SER	0	-0.061	-0.029	41.747	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	ARG	1	0.813	0.878	41.150	0.094	0.094	0.000	0.000	0.000	0.000
401	A	402	VAL	0	0.012	0.021	44.826	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	PHE	0	-0.027	-0.029	43.103	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	PHE	0	-0.063	-0.045	39.879	0.003	0.003	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.856	0.928	42.331	0.045	0.045	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.888	-0.964	43.034	-0.049	-0.049	0.000	0.000	0.000	0.000
406	A	407	HIS	0	0.014	0.014	34.852	0.004	0.004	0.000	0.000	0.000	0.000
407	A	408	TYR	0	-0.056	-0.055	39.594	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.824	-0.926	41.235	-0.061	-0.061	0.000	0.000	0.000	0.000
409	A	410	TYR	0	-0.018	0.000	35.918	0.004	0.004	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.047	-0.031	33.916	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.966	-0.968	39.314	-0.083	-0.083	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.093	-0.045	38.413	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	414	ASP	-1	-0.842	-0.903	42.936	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	415	THR	0	-0.040	-0.034	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.054	-0.033	47.519	0.004	0.004	0.000	0.000	0.000	0.000
416	A	417	VAL	0	0.041	-0.005	51.177	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.911	-0.954	53.685	-0.054	-0.054	0.000	0.000	0.000	0.000
418	A	419	TYR	0	-0.005	0.009	44.257	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.042	-0.038	48.319	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	421	MET	0	-0.001	-0.007	50.428	0.000	0.000	0.000	0.000	0.000	0.000
421	A	422	GLU	-1	-0.853	-0.890	50.759	-0.075	-0.075	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.060	-0.020	49.968	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.019	-0.021	52.934	0.001	0.001	0.000	0.000	0.000	0.000
424	A	425	HIS	0	-0.049	-0.018	55.840	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.910	-0.958	58.014	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	427	ALA	0	-0.029	-0.013	58.343	0.002	0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.796	-0.906	60.319	-0.038	-0.038	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.002	-0.005	57.950	0.000	0.000	0.000	0.000	0.000	0.000
429	A	430	SER	0	-0.061	-0.036	57.902	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.016	0.015	59.216	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	ALA	0	0.022	0.005	55.651	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	LEU	0	0.000	-0.013	52.766	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	434	LYS	1	0.839	0.926	53.728	0.030	0.030	0.000	0.000	0.000	0.000
434	A	435	LEU	0	0.011	0.006	54.667	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	GLY	0	0.020	0.013	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	ARG	1	0.771	0.854	49.754	0.030	0.030	0.000	0.000	0.000	0.000
437	A	438	ILE	0	-0.014	-0.006	50.284	0.000	0.000	0.000	0.000	0.000	0.000
438	A	439	TYR	0	0.013	-0.015	45.701	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	440	TYR	0	-0.026	-0.051	43.085	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	LEU	0	-0.029	0.002	45.832	0.000	0.000	0.000	0.000	0.000	0.000
441	A	442	MET	0	-0.024	0.009	46.667	0.001	0.001	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.023	-0.013	42.702	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.022	-0.002	41.869	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ALA	0	-0.046	-0.020	42.764	0.002	0.002	0.000	0.000	0.000	0.000
445	A	446	ASN	0	-0.058	-0.047	41.436	0.003	0.003	0.000	0.000	0.000	0.000
446	A	447	HIS	1	0.825	0.925	38.612	0.033	0.033	0.000	0.000	0.000	0.000
447	A	448	SER	0	0.033	0.005	33.981	0.005	0.005	0.000	0.000	0.000	0.000
448	A	449	CYS	0	-0.019	0.003	35.042	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.034	0.024	36.939	0.005	0.005	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.826	0.892	38.251	0.035	0.035	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.017	0.001	29.385	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	TRP	0	0.062	0.038	32.126	0.007	0.007	0.000	0.000	0.000	0.000
453	A	454	GLU	-1	-0.788	-0.874	34.879	0.022	0.022	0.000	0.000	0.000	0.000
454	A	455	ASN	0	-0.020	-0.003	38.828	0.000	0.000	0.000	0.000	0.000	0.000
455	A	456	ILE	0	0.069	0.032	41.815	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.740	-0.845	44.183	0.007	0.007	0.000	0.000	0.000	0.000
457	A	458	THR	0	0.007	0.008	40.393	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	ARG	1	0.844	0.871	37.957	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	460	VAL	0	0.023	0.007	38.666	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	461	THR	0	-0.037	-0.033	42.047	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.014	0.023	44.318	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.054	0.031	45.107	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.033	-0.011	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.025	0.011	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.008	0.015	49.019	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	THR	0	-0.031	-0.032	46.591	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	468	ILE	0	-0.007	-0.006	48.641	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	469	SER	0	-0.009	-0.025	50.295	0.000	0.000	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.752	0.875	52.329	0.020	0.020	0.000	0.000	0.000	0.000
470	A	471	ALA	0	-0.006	0.000	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	472	LEU	0	-0.022	-0.016	53.312	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	ILE	0	0.022	0.007	55.773	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	GLU	-1	-0.682	-0.800	55.626	-0.029	-0.029	0.000	0.000	0.000	0.000
474	A	475	LEU	0	-0.013	0.004	55.475	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	MET	0	-0.054	-0.030	58.468	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	GLU	-1	-0.900	-0.968	61.318	-0.020	-0.020	0.000	0.000	0.000	0.000
477	A	478	LEU	0	0.003	0.007	58.718	0.000	0.000	0.000	0.000	0.000	0.000
478	A	479	TYR	0	-0.009	-0.042	59.725	0.000	0.000	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.033	-0.027	64.386	0.001	0.001	0.000	0.000	0.000	0.000
480	A	481	GLU	-1	-0.944	-0.955	64.879	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	482	GLU	-1	-0.974	-0.986	65.142	-0.031	-0.031	0.000	0.000	0.000	0.000
482	A	483	ASN	0	-0.143	-0.066	68.573	0.001	0.001	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.830	-0.922	66.354	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	485	GLU	-1	-0.896	-0.925	67.946	-0.022	-0.022	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.858	0.920	60.863	0.033	0.033	0.000	0.000	0.000	0.000
486	A	487	ALA	0	0.038	0.030	62.875	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	ASN	0	-0.053	-0.041	63.175	0.000	0.000	0.000	0.000	0.000	0.000
488	A	489	TYR	0	-0.049	-0.046	61.008	0.000	0.000	0.000	0.000	0.000	0.000
489	A	490	ILE	0	-0.017	-0.003	57.470	0.000	0.000	0.000	0.000	0.000	0.000
490	A	491	PHE	0	0.040	0.009	58.933	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.016	0.001	59.490	0.001	0.001	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.819	-0.915	54.664	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	494	TYR	0	0.013	-0.007	55.735	0.001	0.001	0.000	0.000	0.000	0.000
494	A	495	MET	0	-0.001	-0.008	57.104	0.002	0.002	0.000	0.000	0.000	0.000
495	A	496	LYS	1	0.771	0.876	54.147	0.026	0.026	0.000	0.000	0.000	0.000
496	A	497	LEU	0	-0.029	-0.005	50.770	0.001	0.001	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.027	0.016	54.295	0.002	0.002	0.000	0.000	0.000	0.000
498	A	499	ALA	0	-0.022	0.003	57.201	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	PHE	0	0.039	0.017	48.175	0.000	0.000	0.000	0.000	0.000	0.000
500	A	501	PRO	0	-0.034	-0.032	53.736	0.000	0.000	0.000	0.000	0.000	0.000
501	A	502	GLN	0	0.014	-0.002	54.871	0.002	0.002	0.000	0.000	0.000	0.000
502	A	503	LEU	0	0.011	0.001	52.132	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	504	TYR	0	-0.064	-0.053	51.825	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	505	TYR	0	-0.066	-0.080	53.784	0.000	0.000	0.000	0.000	0.000	0.000
505	A	506	ASP	-1	-0.817	-0.891	56.403	-0.013	-0.013	0.000	0.000	0.000	0.000
506	A	507	TYR	0	-0.100	-0.087	50.396	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	508	ASP	-1	-0.817	-0.894	52.734	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	509	LEU	0	-0.026	-0.016	49.167	0.000	0.000	0.000	0.000	0.000	0.000
509	A	510	PHE	0	-0.022	-0.002	51.015	0.001	0.001	0.000	0.000	0.000	0.000
510	A	511	ARG	1	0.799	0.891	52.815	0.015	0.015	0.000	0.000	0.000	0.000
511	A	512	MET	0	-0.037	0.006	45.482	0.000	0.000	0.000	0.000	0.000	0.000
512	A	513	LYS	1	0.943	0.987	44.398	0.001	0.001	0.000	0.000	0.000	0.000
513	A	514	GLY	0	0.021	0.017	45.197	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	515	LEU	0	-0.030	-0.015	38.080	0.000	0.000	0.000	0.000	0.000	0.000
515	A	516	GLU	-1	-0.842	-0.922	42.718	0.028	0.028	0.000	0.000	0.000	0.000
516	A	517	GLY	0	-0.016	0.000	44.482	0.001	0.001	0.000	0.000	0.000	0.000
517	A	518	TRP	0	-0.041	-0.038	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	519	GLU	-1	-0.734	-0.838	43.333	0.011	0.011	0.000	0.000	0.000	0.000
519	A	520	THR	0	0.018	0.012	46.922	0.000	0.000	0.000	0.000	0.000	0.000
520	A	521	THR	0	0.006	0.024	49.454	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	522	GLU	-1	-0.777	-0.870	52.159	0.001	0.001	0.000	0.000	0.000	0.000
522	A	523	LYS	1	0.843	0.908	52.965	-0.016	-0.016	0.000	0.000	0.000	0.000
523	A	524	ALA	0	0.008	0.007	48.529	0.001	0.001	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.008	0.019	48.678	0.001	0.001	0.000	0.000	0.000	0.000
525	A	526	PHE	0	0.028	-0.001	50.744	0.000	0.000	0.000	0.000	0.000	0.000
526	A	527	GLU	-1	-0.897	-0.939	50.478	0.018	0.018	0.000	0.000	0.000	0.000
527	A	528	SER	0	-0.074	-0.054	46.613	0.002	0.002	0.000	0.000	0.000	0.000
528	A	529	LEU	0	-0.032	-0.012	47.704	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ARG	1	0.877	0.955	50.327	-0.017	-0.017	0.000	0.000	0.000	0.000
530	A	531	SER	0	0.003	-0.004	50.082	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.834	-0.915	46.302	0.027	0.027	0.000	0.000	0.000	0.000
532	A	533	VAL	0	-0.038	0.001	49.377	0.002	0.002	0.000	0.000	0.000	0.000
533	A	534	PRO	0	-0.012	-0.003	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	535	ASN	0	-0.049	-0.034	53.894	0.000	0.000	0.000	0.000	0.000	0.000
535	A	536	SER	0	0.027	-0.003	54.280	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	537	LYS	1	0.784	0.883	55.380	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	538	TYR	0	-0.024	0.000	56.006	0.000	0.000	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.041	0.017	51.518	0.000	0.000	0.000	0.000	0.000	0.000
539	A	540	VAL	0	0.042	0.005	46.931	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	541	VAL	0	-0.026	0.003	48.668	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	542	THR	0	0.017	-0.008	51.019	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	543	ARG	1	0.741	0.860	49.456	-0.007	-0.007	0.000	0.000	0.000	0.000
543	A	544	ALA	0	0.004	-0.004	50.501	0.000	0.000	0.000	0.000	0.000	0.000
544	A	545	ALA	0	0.043	0.022	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	546	LEU	0	0.007	0.018	54.968	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	547	TYR	0	-0.050	-0.014	53.322	0.001	0.001	0.000	0.000	0.000	0.000
547	A	548	VAL	0	-0.031	-0.013	53.306	0.000	0.000	0.000	0.000	0.000	0.000
548	A	549	GLY	0	0.073	0.039	56.473	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.786	0.887	58.746	0.002	0.002	0.000	0.000	0.000	0.000
550	A	551	ARG	1	0.776	0.893	56.676	0.008	0.008	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.720	-0.836	57.528	-0.017	-0.017	0.000	0.000	0.000	0.000
552	A	553	LEU	0	-0.033	0.009	61.181	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	554	PRO	0	0.069	0.034	63.329	0.001	0.001	0.000	0.000	0.000	0.000
554	A	555	PRO	0	0.033	0.007	66.837	0.001	0.001	0.000	0.000	0.000	0.000
555	A	556	ASP	-1	-0.893	-0.937	69.506	-0.011	-0.011	0.000	0.000	0.000	0.000
556	A	557	MET	0	0.002	-0.012	65.115	0.001	0.001	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.852	0.911	64.716	0.007	0.007	0.000	0.000	0.000	0.000
558	A	559	SER	0	0.006	-0.006	66.435	0.001	0.001	0.000	0.000	0.000	0.000
559	A	560	VAL	0	-0.025	0.005	66.321	0.001	0.001	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.011	-0.014	61.792	0.001	0.001	0.000	0.000	0.000	0.000
561	A	562	ASP	-1	-0.851	-0.930	64.961	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.085	-0.031	67.030	0.001	0.001	0.000	0.000	0.000	0.000
563	A	564	LEU	0	-0.074	-0.031	65.125	0.001	0.001	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.058	-0.036	59.746	0.000	0.000	0.000	0.000	0.000	0.000
565	A	566	ASP	-1	-0.759	-0.860	62.850	0.004	0.004	0.000	0.000	0.000	0.000
566	A	567	LEU	0	0.045	0.006	61.785	0.000	0.000	0.000	0.000	0.000	0.000
567	A	568	GLU	-1	-0.955	-0.962	61.097	0.004	0.004	0.000	0.000	0.000	0.000
568	A	569	GLU	-1	-0.816	-0.886	58.724	0.009	0.009	0.000	0.000	0.000	0.000
569	A	570	ALA	0	-0.028	0.012	56.741	0.000	0.000	0.000	0.000	0.000	0.000
570	A	571	VAL	0	0.001	-0.004	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	572	PRO	0	0.031	-0.014	50.410	0.000	0.000	0.000	0.000	0.000	0.000
572	A	573	ASP	-1	-0.832	-0.868	49.372	0.012	0.012	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.002	-0.006	45.184	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	575	GLY	0	0.041	0.018	45.219	0.003	0.003	0.000	0.000	0.000	0.000
575	A	576	HIS	0	-0.022	-0.018	40.777	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	577	ILE	0	-0.025	-0.007	36.106	0.000	0.000	0.000	0.000	0.000	0.000
577	A	578	PRO	0	0.028	0.006	35.322	0.004	0.004	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.002	-0.003	32.905	0.006	0.006	0.000	0.000	0.000	0.000
579	A	580	GLU	-1	-0.778	-0.856	33.039	0.017	0.017	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.081	-0.034	35.689	0.001	0.001	0.000	0.000	0.000	0.000
581	A	582	HIS	0	0.011	0.016	31.676	0.008	0.008	0.000	0.000	0.000	0.000
582	A	583	GLY	0	0.003	0.018	34.406	0.002	0.002	0.000	0.000	0.000	0.000
583	A	584	LYS	1	0.844	0.904	36.760	-0.055	-0.055	0.000	0.000	0.000	0.000
584	A	585	TRP	0	-0.017	-0.039	38.556	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	586	GLU	-1	-0.829	-0.897	42.595	0.026	0.026	0.000	0.000	0.000	0.000
586	A	587	ASN	0	0.032	0.027	46.116	0.003	0.003	0.000	0.000	0.000	0.000
587	A	588	LYS	1	0.893	0.912	42.389	-0.049	-0.049	0.000	0.000	0.000	0.000
588	A	589	GLU	-1	-0.861	-0.902	43.609	0.044	0.044	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.128	-0.080	45.561	0.001	0.001	0.000	0.000	0.000	0.000
590	A	591	CYS	0	-0.046	-0.002	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.833	-0.938	45.712	0.018	0.018	0.000	0.000	0.000	0.000
592	A	593	HIS	0	0.068	0.018	48.194	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	594	LYS	1	0.784	0.889	50.416	-0.020	-0.020	0.000	0.000	0.000	0.000
594	A	595	GLY	0	0.022	0.003	53.113	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	596	LYS	1	0.868	0.925	55.994	-0.009	-0.009	0.000	0.000	0.000	0.000
596	A	597	ASP	-1	-0.913	-0.938	56.648	0.000	0.000	0.000	0.000	0.000	0.000

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