FMO DATABASE

FMODB ID: 2LNRR

Calculation Name: 2AS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AS0

Chain ID: A

ChEMBL ID:

UniProt ID: O59578

Base Structure: X-ray

Registration Date: 2023-09-27

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6854435.409666
FMO2-HF: Nuclear repulsion	6697550.074892
FMO2-HF: Total energy	-156885.334774
FMO2-MP2: Total energy	-157340.791847

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.
-11.868	-4.981	9.146	-4.702	-11.331	-0.022

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 : -0.025 / q_NPA : -0.011

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	ARG	1	0.849	0.920	2.962	-0.086	2.082	0.237	-1.129	-1.276	-0.002
4	A	4	VAL	0	0.015	0.007	5.500	0.489	0.489	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.015	0.003	8.350	0.041	0.041	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.013	0.001	11.343	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.859	-0.937	14.133	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.042	0.001	17.792	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.020	-0.007	20.217	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.034	0.009	16.268	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.025	0.007	16.300	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.933	0.971	17.217	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.001	0.002	19.449	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.022	0.012	13.544	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.016	17.605	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.918	0.953	19.462	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	0.007	19.648	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	0.019	18.596	0.030	0.030	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.002	-0.016	13.692	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.009	0.008	14.677	0.102	0.102	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.007	0.012	11.423	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.018	-0.002	14.555	0.034	0.034	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.960	0.968	15.456	-0.229	-0.229	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.927	0.955	17.230	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.027	0.002	17.409	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.030	-0.022	12.652	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.064	-0.026	14.587	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.885	0.915	12.527	0.502	0.502	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.011	-0.012	8.463	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.798	-0.864	8.082	-0.929	-0.929	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.082	0.038	6.214	-0.576	-0.576	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.909	-0.947	7.184	0.525	0.525	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.040	-0.029	6.104	0.176	0.176	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.924	0.980	8.061	-1.023	-1.023	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.005	-0.026	9.599	0.109	0.109	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.007	-0.004	10.574	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.760	-0.869	5.342	1.447	1.447	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.004	0.003	3.208	-1.273	-0.565	0.618	-0.304	-1.022	0.003
39	A	39	VAL	0	0.004	-0.002	2.476	-3.461	-1.133	1.796	-1.662	-2.462	-0.017
40	A	40	GLU	-1	-0.746	-0.846	2.430	-4.844	-4.403	4.930	-0.978	-4.393	-0.009
41	A	41	VAL	0	-0.026	-0.008	4.337	-0.953	-0.893	0.001	-0.033	-0.028	0.000
42	A	42	TYR	0	-0.021	-0.045	4.983	0.142	0.142	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.022	0.021	10.208	0.074	0.074	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.984	0.969	13.319	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.010	0.001	15.712	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.030	0.027	12.422	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.910	0.961	11.990	0.143	0.143	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.047	0.023	5.438	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.070	-0.048	9.907	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.031	0.009	8.912	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.863	0.941	2.597	-1.757	-0.942	1.565	-0.523	-1.857	0.003
52	A	52	GLY	0	0.024	0.002	6.051	-0.723	-0.723	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.005	0.029	6.726	0.575	0.575	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.035	0.024	7.428	-0.273	-0.273	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.021	-0.003	9.207	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.034	0.010	10.863	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.008	0.003	13.440	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.008	0.018	15.851	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.022	0.002	16.903	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.029	-0.012	15.317	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.013	0.026	9.995	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.032	-0.001	8.680	0.079	0.079	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.875	0.958	11.377	-0.652	-0.652	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.031	-0.025	10.283	0.232	0.232	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.005	0.003	9.198	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.034	0.014	7.526	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.937	0.965	9.015	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.898	-0.936	9.830	-0.358	-0.358	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.836	0.887	3.598	3.621	3.873	0.000	-0.071	-0.181	0.000
70	A	70	ASP	-1	-0.841	-0.922	5.414	-1.320	-1.320	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.082	-0.017	7.879	0.125	0.125	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.836	-0.915	5.063	0.421	0.536	-0.001	-0.002	-0.112	0.000
73	A	73	ILE	0	-0.075	-0.037	6.022	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.039	0.007	8.623	0.095	0.095	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.870	0.913	11.706	-0.280	-0.280	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.799	-0.871	14.762	0.145	0.145	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.034	-0.004	10.390	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.003	-0.021	11.372	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.924	0.962	16.227	-0.202	-0.202	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.847	0.908	13.614	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.791	0.872	12.492	-0.516	-0.516	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.047	0.023	19.133	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.949	0.992	21.731	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.928	0.968	20.980	-0.187	-0.187	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.006	0.005	22.858	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.049	-0.002	24.653	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.891	-0.960	27.008	0.083	0.083	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.014	0.012	27.149	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.771	0.852	25.623	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.945	30.670	-0.117	-0.117	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.862	0.918	29.738	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.021	-0.003	30.583	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.031	-0.007	31.596	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.844	0.942	34.879	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.041	-0.044	34.362	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.043	-0.003	36.053	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.027	-0.009	36.701	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.000	0.000	35.646	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.033	-0.027	30.234	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.836	0.895	27.195	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.063	-0.037	26.180	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.041	-0.025	21.133	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.027	-0.036	23.949	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.034	0.017	20.067	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.905	-0.941	18.414	0.303	0.303	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.017	0.020	19.399	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.787	-0.861	21.314	0.186	0.186	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.067	-0.041	16.398	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	0.024	15.993	0.079	0.079	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.015	0.003	13.632	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.006	-0.014	15.815	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.008	0.026	18.102	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.001	0.003	20.035	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.000	23.245	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.796	-0.840	25.937	0.166	0.166	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.815	0.900	29.731	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.026	-0.009	31.964	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.016	-0.034	35.498	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.748	-0.856	35.283	0.107	0.107	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.000	0.008	33.167	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.014	0.010	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.040	-0.005	29.337	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.020	0.000	21.852	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.006	-0.001	24.125	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.010	-0.003	17.991	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.043	-0.032	19.794	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.045	-0.019	14.198	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.058	0.010	13.563	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.001	-0.002	11.094	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	-0.003	11.743	0.056	0.056	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.741	-0.840	14.337	0.351	0.351	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.747	0.856	8.495	-1.219	-1.219	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.011	0.014	9.655	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.801	0.880	15.432	-0.404	-0.404	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.039	0.012	19.011	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.817	-0.910	16.412	0.426	0.426	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.027	-0.034	17.247	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.005	-0.007	19.811	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.823	-0.906	22.126	0.217	0.217	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.008	-0.007	20.383	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.030	-0.023	22.537	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.017	0.007	25.055	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.829	-0.878	23.282	0.177	0.177	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.111	-0.057	23.340	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.817	-0.880	26.603	0.102	0.102	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.059	0.029	29.708	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.016	0.004	32.382	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.097	-0.048	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.793	-0.884	32.246	0.097	0.097	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.037	-0.034	32.183	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.012	0.004	25.743	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.019	-0.005	29.209	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.779	-0.862	24.478	0.296	0.296	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.863	0.910	27.471	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.007	-0.016	22.306	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.004	-0.006	26.162	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.022	-0.013	27.911	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.922	0.947	27.245	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.010	0.001	23.224	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.777	0.869	20.658	-0.322	-0.322	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.925	0.935	22.611	-0.167	-0.167	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.897	0.966	21.839	-0.228	-0.228	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.821	-0.909	15.637	0.522	0.522	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.007	0.001	18.901	0.027	0.027	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.050	-0.015	17.191	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.039	0.024	21.222	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.810	-0.903	24.330	0.207	0.207	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.010	-0.002	23.936	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.827	-0.898	27.738	0.173	0.173	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.911	0.954	27.096	-0.217	-0.217	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.081	0.056	30.125	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.098	-0.042	23.547	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.015	-0.004	25.587	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.058	0.031	29.023	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.828	0.904	32.141	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.868	-0.913	35.024	0.130	0.130	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.803	0.912	36.167	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.012	-0.043	35.863	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.846	0.936	37.612	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.026	-0.010	38.103	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.035	0.028	41.200	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.029	0.003	38.562	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.017	0.009	41.904	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.728	-0.829	40.618	0.090	0.090	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.049	0.020	43.404	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.889	0.912	46.093	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.005	0.022	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.883	0.926	45.928	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.028	0.009	42.834	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.020	-0.007	43.316	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.045	-0.014	37.072	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.763	-0.897	39.370	0.103	0.103	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.060	-0.033	33.596	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.854	0.936	35.125	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.011	36.875	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.031	0.001	33.617	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.854	0.920	38.348	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.105	0.065	40.103	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.017	0.016	37.977	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.015	-0.016	37.484	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.031	0.002	34.255	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.076	0.031	32.765	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.802	-0.861	33.163	0.119	0.119	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.012	-0.019	34.847	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.838	0.928	37.156	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.768	-0.870	38.209	0.074	0.074	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.010	-0.024	39.135	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.756	0.851	38.732	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.027	-0.014	42.050	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.074	-0.022	44.776	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.050	0.018	46.518	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.789	-0.864	48.837	0.055	0.055	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.794	0.889	47.798	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.041	-0.042	49.603	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.037	0.007	53.133	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.071	-0.031	55.718	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.026	0.010	59.447	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.016	-0.001	62.052	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.829	-0.904	57.812	0.041	0.041	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.728	0.833	59.826	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.024	-0.034	53.180	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.011	0.010	53.534	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.830	-0.929	47.940	0.071	0.071	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.017	-0.014	49.150	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.058	-0.034	44.559	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.039	0.037	45.105	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.052	-0.016	38.380	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.019	-0.027	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.048	0.007	44.898	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.034	0.000	43.948	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.044	0.002	42.557	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.047	0.032	46.987	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.006	-0.001	48.118	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.744	0.831	44.379	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.054	0.027	49.528	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.074	0.036	52.460	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.040	-0.016	49.805	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.101	-0.039	52.728	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.011	0.014	54.616	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.023	0.006	56.346	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.943	-0.950	58.205	0.038	0.038	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.793	-0.871	59.853	0.042	0.042	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.030	-0.011	53.228	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.017	-0.007	55.402	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.019	0.008	51.724	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.010	0.008	50.487	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.757	-0.897	45.239	0.088	0.088	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.845	0.926	42.523	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.073	-0.035	43.886	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.090	0.027	46.094	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.977	0.992	43.004	-0.092	-0.092	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.018	0.014	43.913	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.029	0.009	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.958	-0.968	48.394	0.073	0.073	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.015	-0.003	43.991	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.000	0.005	47.340	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.910	0.965	48.762	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.813	-0.892	47.875	0.074	0.074	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.020	-0.001	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.020	49.307	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.858	0.916	52.674	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.085	-0.027	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.091	-0.072	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.025	0.038	52.798	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.031	-0.031	53.736	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.813	-0.913	56.030	0.051	0.051	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.915	-0.945	57.500	0.043	0.043	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.841	0.923	57.790	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.062	-0.016	51.626	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.965	0.998	56.860	-0.046	-0.046	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.014	-0.025	50.545	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.007	-0.015	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.013	-0.007	50.160	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.042	0.015	50.931	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.055	-0.027	49.743	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.064	0.031	48.740	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.016	-0.019	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.820	-0.902	52.661	0.054	0.054	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.805	-0.903	53.893	0.050	0.050	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.022	-0.008	51.117	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.826	-0.909	55.950	0.040	0.040	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.743	0.863	57.285	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.002	0.001	56.887	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.021	-0.003	59.445	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.849	0.913	61.188	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.885	0.967	63.914	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.004	-0.006	64.927	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.899	-0.923	61.681	0.040	0.040	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.813	0.896	61.102	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.000	-0.012	57.496	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.751	-0.870	58.929	0.037	0.037	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.006	0.002	52.458	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.008	0.014	51.890	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.002	-0.006	46.855	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.045	-0.028	47.140	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.771	-0.891	41.137	0.087	0.087	0.000	0.000	0.000	0.000
297	A	297	PRO	0	-0.021	0.004	42.372	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.053	-0.025	38.879	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.016	-0.009	35.131	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.012	0.002	37.104	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.023	-0.002	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.039	-0.029	31.185	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.041	-0.043	29.233	0.020	0.020	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.858	-0.911	30.848	0.088	0.088	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.896	0.925	32.307	-0.111	-0.111	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.864	-0.920	34.777	0.097	0.097	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.046	0.025	35.244	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.979	1.002	38.255	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.026	0.003	41.067	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.042	0.015	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.007	-0.012	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.892	0.960	42.856	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.019	0.011	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.050	0.006	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.004	0.005	45.066	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.003	-0.006	48.202	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.014	0.012	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.061	0.025	45.990	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.053	0.030	49.963	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.018	-0.009	52.720	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.059	0.021	52.346	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.002	-0.004	52.927	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.074	-0.037	55.143	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.032	0.029	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.023	0.007	54.884	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.800	0.906	58.070	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.845	-0.928	60.308	0.032	0.032	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.012	-0.002	60.806	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.002	0.015	58.520	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.039	-0.030	52.151	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.019	-0.005	50.173	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.009	0.001	46.118	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.051	-0.040	45.996	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	CYS	0	0.020	0.009	40.725	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.009	-0.006	38.728	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	CYS	0	0.043	0.013	35.096	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.029	-0.007	34.036	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	GLN	0	-0.009	-0.016	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	HIS	0	0.007	0.003	28.704	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.011	0.010	32.931	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.804	-0.897	35.126	0.072	0.072	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.051	0.001	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.022	-0.010	39.084	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	344	MET	0	0.010	0.009	36.500	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	PHE	0	-0.046	-0.024	40.456	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.938	0.954	42.309	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.826	-0.906	44.589	0.043	0.043	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.109	-0.027	44.132	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.026	0.000	46.057	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.006	0.011	48.555	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.014	0.002	49.880	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.050	-0.029	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.057	0.015	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.003	0.008	54.458	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.841	0.944	55.218	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.056	-0.033	56.625	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.036	0.031	58.349	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.801	0.873	57.335	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.011	0.006	57.137	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.019	-0.015	51.937	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.819	0.904	53.615	-0.031	-0.031	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.049	-0.019	45.464	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.018	0.025	50.324	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.749	-0.830	46.022	0.053	0.053	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.008	-0.003	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.025	0.000	41.111	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.819	0.911	40.424	-0.062	-0.062	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.029	0.005	35.295	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.011	-0.005	29.678	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.013	0.005	34.702	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.054	0.013	32.640	0.009	0.009	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.794	-0.877	30.520	0.133	0.133	0.000	0.000	0.000	0.000
373	A	373	HIS	0	-0.090	-0.057	28.539	0.023	0.023	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.002	-0.006	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.066	0.036	27.262	0.014	0.014	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.010	-0.006	22.093	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.007	-0.009	26.494	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.036	-0.015	23.403	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.065	-0.057	21.851	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.941	0.955	24.254	-0.091	-0.091	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.897	-0.936	23.796	0.177	0.177	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.054	-0.020	24.013	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.867	-0.897	26.388	0.095	0.095	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.074	-0.076	29.817	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.051	-0.014	32.228	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.820	0.924	35.491	-0.101	-0.101	0.000	0.000	0.000	0.000
387	A	387	CYS	0	-0.045	-0.029	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.008	-0.005	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.054	0.019	44.744	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.028	-0.032	48.496	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	TYR	0	0.066	0.041	51.493	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.028	-0.031	54.814	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.759	-0.861	57.137	0.029	0.029	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.837	-0.907	60.379	0.033	0.033	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.041	-0.007	58.326	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.889	0.956	63.267	-0.027	-0.027	0.000	0.000	0.000	0.000

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