FMO DATABASE

FMODB ID: 52R6Z

Calculation Name: 1FP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FP3

Chain ID: A

ChEMBL ID:

UniProt ID: P17560

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7729901.769855
FMO2-HF: Nuclear repulsion	7563944.184943
FMO2-HF: Total energy	-165957.584912
FMO2-MP2: Total energy	-166431.426933

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.
0.097000000000002	3.043	0.009	-0.939	-2.016	0.001

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 : 0.029 / q_NPA : -0.006

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	LYS	1	0.818	0.901	3.471	-0.088	1.585	0.002	-0.678	-0.997	0.001
4	A	4	GLU	-1	-0.815	-0.878	3.428	-1.805	-0.994	0.008	-0.191	-0.628	0.000
5	A	5	ARG	1	0.849	0.907	4.574	-0.078	0.142	-0.001	-0.036	-0.183	0.000
6	A	6	GLU	-1	-0.812	-0.905	6.245	-0.556	-0.556	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.075	-0.039	7.841	0.305	0.305	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.020	0.005	6.955	0.214	0.214	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.014	0.017	10.139	0.253	0.253	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.008	0.009	12.107	0.069	0.069	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.018	-0.015	13.324	0.087	0.087	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.896	14.236	0.114	0.114	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.871	-0.926	15.972	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.844	0.929	17.174	0.298	0.298	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	-0.028	18.365	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.030	20.140	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.028	-0.028	21.537	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.839	-0.899	23.556	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.001	24.555	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.812	-0.902	26.200	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.784	0.893	27.965	0.090	0.090	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.060	-0.037	28.660	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.023	-0.012	29.776	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.001	0.009	32.139	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.028	0.022	34.144	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.007	-0.037	33.638	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.024	0.012	35.339	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.919	-0.947	37.925	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.015	0.009	38.945	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.039	-0.039	39.828	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.035	0.036	40.022	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.699	-0.831	43.875	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.839	0.890	46.515	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.839	-0.888	49.057	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.041	-0.026	51.198	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.029	0.031	48.178	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	-0.003	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.010	-0.018	40.364	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.003	0.004	43.939	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.035	-0.002	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.117	-0.048	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.039	0.042	39.921	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.073	0.007	41.645	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.803	0.876	36.437	0.064	0.064	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.780	-0.884	39.140	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.036	0.022	41.012	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.740	0.847	41.618	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.007	0.007	45.361	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.073	-0.053	43.412	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.773	-0.879	48.287	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.862	-0.924	48.075	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.025	-0.013	49.610	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.735	0.868	47.037	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.019	-0.046	44.208	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.024	0.009	44.091	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.022	-0.008	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.039	-0.015	38.641	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.008	0.013	39.903	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.042	0.020	40.746	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.851	0.932	36.089	0.041	0.041	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.011	0.011	35.780	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	0.006	36.691	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.023	-0.026	29.367	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.033	-0.002	28.872	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.043	-0.050	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.037	-0.011	33.517	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.792	0.857	27.196	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.012	-0.017	27.884	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.033	-0.007	29.384	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.750	0.833	30.195	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.805	0.893	24.235	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.035	-0.014	23.784	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.852	-0.922	26.368	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.743	0.842	22.300	0.049	0.049	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.004	-0.018	26.918	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.018	0.039	31.034	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.805	0.873	31.769	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.048	0.020	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.780	-0.885	36.764	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.018	-0.004	33.170	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.038	0.027	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.844	-0.921	39.205	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.029	-0.004	40.133	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.016	0.004	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.903	0.936	40.581	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.005	0.007	43.695	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.008	-0.004	43.370	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.038	0.010	43.825	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.819	-0.891	44.802	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.052	-0.018	47.136	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.016	42.893	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	0.004	47.424	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.839	0.907	49.568	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.852	0.943	51.087	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.004	0.018	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.796	0.878	49.839	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.038	-0.023	52.538	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.000	-0.014	55.389	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.007	-0.010	55.440	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.007	0.009	55.557	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.913	-0.940	55.725	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.859	0.903	50.281	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.837	0.920	49.064	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.047	-0.021	48.179	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.011	-0.005	50.238	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.069	-0.021	44.263	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.006	-0.008	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.017	0.022	49.500	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.019	-0.046	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.811	0.904	51.224	0.021	0.021	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.720	-0.806	51.829	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.003	-0.005	52.723	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.838	0.883	53.597	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.048	0.017	54.129	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.015	53.473	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.879	0.921	51.744	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.089	0.062	51.633	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.006	0.037	44.999	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.954	0.985	49.898	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.020	-0.040	45.552	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.144	0.070	42.079	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.017	0.007	40.673	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.063	42.052	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.690	-0.829	43.740	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.032	0.001	39.494	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.050	0.003	36.088	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.009	-0.002	40.079	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.035	-0.027	40.415	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.017	-0.009	34.976	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.003	0.000	37.515	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.047	-0.006	39.398	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.055	0.027	36.289	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.727	-0.826	32.560	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.024	0.003	36.630	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.044	0.009	37.499	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.780	0.864	33.160	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.050	-0.012	34.961	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.058	-0.059	37.562	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.007	0.011	40.474	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.858	-0.921	41.931	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.029	0.010	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.824	0.897	46.105	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.002	-0.004	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.121	0.066	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.034	-0.023	43.532	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.787	-0.878	46.634	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.019	-0.009	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.036	0.029	42.933	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.806	-0.881	44.588	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.075	-0.028	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.019	0.008	39.337	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.748	-0.834	43.878	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.021	-0.002	46.724	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.036	-0.034	42.699	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.008	-0.007	43.337	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.024	-0.015	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.020	-0.020	47.697	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.055	-0.031	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.823	0.934	43.642	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.876	-0.927	48.274	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.782	-0.877	51.941	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.014	0.016	50.939	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.047	-0.048	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.013	0.004	54.281	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.061	-0.026	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.045	-0.033	52.713	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.798	0.881	48.781	0.020	0.020	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.082	0.040	55.297	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.025	-0.003	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.026	0.012	56.749	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.009	-0.008	58.137	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.007	0.013	58.336	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.073	-0.026	54.034	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.033	0.010	50.102	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.002	0.005	50.971	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.029	-0.028	46.228	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.727	-0.811	40.881	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.008	-0.014	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.008	-0.005	33.714	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.056	0.010	37.190	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.015	-0.005	38.234	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.018	0.015	37.279	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.037	0.009	32.351	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.016	-0.010	34.674	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.047	0.011	36.770	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.001	0.006	31.260	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.022	-0.015	32.408	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.027	-0.011	33.506	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.009	0.001	34.820	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.814	-0.893	29.118	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.071	-0.035	32.239	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.010	-0.014	33.615	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.025	0.018	34.324	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.724	-0.817	28.717	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.908	-0.940	29.664	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.836	-0.905	32.549	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.908	-0.971	34.647	0.025	0.025	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.952	-0.960	36.589	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.003	-0.005	38.362	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.015	-0.008	34.458	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.031	-0.011	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.794	0.876	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.026	-0.043	38.529	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.042	0.026	36.749	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.033	-0.032	37.489	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.018	0.021	39.648	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.080	0.045	35.671	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.018	-0.008	35.543	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.023	-0.002	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.029	-0.011	36.491	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.025	0.007	32.845	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.929	0.954	34.479	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.797	0.868	36.956	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.015	-0.011	32.258	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.020	-0.013	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.026	-0.007	34.601	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.783	0.876	35.811	0.032	0.032	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.049	-0.011	32.224	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.027	-0.025	35.085	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.749	0.818	36.134	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.873	-0.929	36.393	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.034	-0.009	32.905	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.088	-0.052	31.432	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.005	0.004	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.011	0.009	31.220	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.008	0.026	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.804	-0.893	36.710	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.074	-0.052	38.718	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.001	0.019	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.002	-0.053	43.293	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.865	-0.932	45.012	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.903	-0.935	46.223	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.079	-0.041	42.446	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.865	-0.885	42.226	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.803	-0.882	41.410	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.022	0.000	43.564	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.029	0.005	45.520	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.014	-0.001	48.074	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.004	-0.019	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.003	0.012	44.595	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.022	0.015	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.808	0.870	41.661	0.035	0.035	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.025	0.014	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.014	34.881	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.015	0.001	33.904	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.042	0.024	29.557	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.020	0.017	29.458	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.051	-0.060	30.034	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.028	0.029	30.227	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.035	0.020	23.915	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.833	-0.910	26.455	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.005	-0.005	28.585	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.048	0.021	26.435	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.042	-0.037	23.642	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.021	-0.010	25.209	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.008	0.010	28.075	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.016	0.005	20.818	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.845	0.905	24.336	0.036	0.036	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.066	0.035	25.227	0.009	0.009	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.047	-0.031	24.594	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.032	-0.030	22.122	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.783	0.888	23.493	0.015	0.015	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.049	-0.022	25.669	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.012	0.004	23.831	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.849	-0.922	24.562	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	-0.015	21.942	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.909	0.965	23.443	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.012	0.005	26.265	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.896	0.952	19.280	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.009	-0.001	22.282	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.050	0.027	23.267	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.023	0.025	25.511	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.011	0.005	18.966	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.895	-0.950	22.761	-0.075	-0.075	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.054	-0.060	24.705	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.004	-0.013	26.588	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.047	-0.017	20.431	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.027	-0.026	19.343	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.051	0.009	23.373	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.017	0.015	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.007	0.007	22.368	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.915	0.950	23.695	0.090	0.090	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.020	-0.008	26.525	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.048	0.031	29.102	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	TRP	0	-0.048	-0.005	23.647	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.764	-0.880	28.053	-0.089	-0.089	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.011	-0.016	28.570	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.856	-0.890	29.460	-0.089	-0.089	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.079	-0.045	30.503	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.014	0.003	26.868	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.048	-0.003	26.408	0.010	0.010	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.065	-0.042	26.236	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.009	-0.006	29.310	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.048	-0.011	32.731	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.052	-0.043	34.978	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.000	-0.031	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.795	-0.878	37.594	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.071	0.033	38.156	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.838	-0.895	39.233	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.032	-0.009	39.089	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.050	-0.023	40.016	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.035	-0.021	41.777	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.004	0.010	39.891	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.010	0.002	43.151	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.012	0.011	41.508	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.022	-0.002	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.867	-0.953	40.531	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.037	-0.014	36.754	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.056	0.025	36.899	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.066	-0.038	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.789	0.902	31.042	0.096	0.096	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.005	-0.012	32.685	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.017	0.000	30.441	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	TRP	0	-0.033	-0.009	29.165	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.043	0.016	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	HIS	0	0.015	0.018	25.537	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.022	-0.022	24.498	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.716	-0.812	24.637	-0.088	-0.088	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.047	0.030	23.261	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.076	-0.028	19.737	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	321	ILE	0	0.014	0.012	19.607	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.036	0.010	20.342	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	PHE	0	0.000	-0.002	17.373	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.006	0.017	14.091	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	325	MET	0	0.025	0.023	15.667	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.062	0.013	17.416	0.014	0.014	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.097	-0.056	7.280	0.142	0.142	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.038	-0.034	13.195	0.018	0.018	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.818	-0.916	14.241	0.023	0.023	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.091	-0.069	15.359	0.024	0.024	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.004	0.010	11.321	0.040	0.040	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.797	-0.902	10.823	-0.237	-0.237	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.009	-0.003	8.738	-0.054	-0.054	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.073	-0.051	10.794	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.026	0.024	14.294	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.003	0.015	8.422	0.007	0.007	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.912	0.956	11.689	0.375	0.375	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.023	0.022	13.758	0.019	0.019	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.015	0.007	13.955	0.027	0.027	0.000	0.000	0.000	0.000
340	A	340	TYR	0	0.008	-0.011	9.078	0.063	0.063	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.015	-0.001	15.807	0.024	0.024	0.000	0.000	0.000	0.000
342	A	342	VAL	0	0.008	0.001	18.713	0.026	0.026	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.002	0.002	18.067	0.022	0.022	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.792	-0.896	18.244	-0.239	-0.239	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.020	0.014	20.241	0.018	0.018	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.034	0.004	23.148	0.019	0.019	0.000	0.000	0.000	0.000
347	A	347	PHE	0	-0.001	-0.016	22.158	0.012	0.012	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.826	0.920	21.431	0.206	0.206	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.051	-0.018	25.849	0.012	0.012	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.039	0.015	28.208	0.010	0.010	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.790	0.895	25.165	0.145	0.145	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.693	-0.804	29.810	-0.071	-0.071	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.021	-0.006	30.228	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.921	-0.967	31.922	-0.069	-0.069	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.017	-0.009	35.413	0.004	0.004	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.052	0.037	33.008	0.003	0.003	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.781	-0.878	32.079	-0.070	-0.070	0.000	0.000	0.000	0.000
358	A	358	TRP	0	-0.025	-0.028	25.095	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.043	0.004	32.267	0.008	0.008	0.000	0.000	0.000	0.000
360	A	360	GLY	0	-0.009	-0.007	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.016	-0.007	34.896	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.034	0.029	31.899	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.047	0.008	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.797	0.885	34.685	0.075	0.075	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.857	-0.925	33.839	-0.079	-0.079	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.037	0.032	32.307	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.880	0.938	33.165	0.079	0.079	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.003	-0.002	35.083	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.017	-0.005	37.131	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.017	-0.014	39.335	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.033	-0.022	39.018	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.027	-0.005	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.781	0.875	35.561	0.061	0.061	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.041	0.020	37.222	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.036	0.020	39.782	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.007	0.000	42.024	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.020	-0.009	39.622	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.769	0.900	33.856	0.064	0.064	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.070	0.024	36.552	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	CYS	0	-0.045	0.016	34.044	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.044	-0.001	32.740	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	HIS	1	0.808	0.895	29.883	0.065	0.065	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.044	0.037	27.994	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	384	PRO	0	0.059	0.015	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.793	0.872	26.707	0.061	0.061	0.000	0.000	0.000	0.000
386	A	386	CYS	0	-0.038	-0.009	23.686	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	387	LEU	0	0.003	0.012	22.536	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.051	0.030	21.766	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	389	MET	0	0.015	0.005	21.685	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.025	-0.019	18.456	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.795	-0.868	17.226	-0.084	-0.084	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.816	-0.885	17.403	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.018	-0.003	16.061	0.014	0.014	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.007	0.004	12.623	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.005	0.007	12.318	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.012	0.008	13.210	0.046	0.046	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.016	0.004	9.402	0.048	0.048	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.007	-0.008	8.201	0.058	0.058	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.012	-0.004	9.464	0.165	0.165	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.809	0.904	9.235	0.048	0.048	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.018	0.026	3.755	-0.089	0.153	0.000	-0.034	-0.208	0.000
402	A	402	ALA	0	-0.029	0.013	5.682	0.766	0.766	0.000	0.000	0.000	0.000

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