FMO DATABASE

FMODB ID: 2NK7R

Calculation Name: 3ASA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ASA

Chain ID: A

ChEMBL ID:

UniProt ID: O84395

Base Structure: X-ray

Registration Date: 2023-09-20

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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6558659.749564
FMO2-HF: Nuclear repulsion	6408643.761236
FMO2-HF: Total energy	-150015.988328
FMO2-MP2: Total energy	-150460.392494

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.
-3.03	1.311	1.339	-2.582	-3.098	-0.009

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 : 0.045 / 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	ARG	1	0.972	0.981	2.508	-3.892	0.283	1.340	-2.575	-2.940	-0.009
4	A	4	ASN	0	0.061	0.023	4.746	0.709	0.875	-0.001	-0.007	-0.158	0.000
5	A	5	PRO	0	0.039	0.014	6.509	-0.297	-0.297	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.108	0.048	9.931	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.032	-0.012	9.217	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.075	-0.044	9.908	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.008	0.022	12.343	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.039	-0.014	14.390	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.009	-0.004	16.401	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.885	0.959	17.386	0.195	0.195	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.071	-0.029	21.311	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.034	0.017	18.887	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.069	0.037	24.447	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.045	0.009	27.892	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	0.006	25.939	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.811	-0.892	26.378	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.020	0.000	29.118	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.014	0.002	30.916	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.886	0.937	27.679	0.145	0.145	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.843	0.924	32.250	0.083	0.083	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.031	0.026	34.780	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.055	-0.028	34.833	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.071	-0.059	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.046	0.012	37.422	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.886	0.921	39.462	0.069	0.069	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.055	-0.021	37.662	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.894	-0.927	40.233	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.066	-0.022	43.580	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.038	0.025	45.947	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.035	-0.019	47.031	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.005	0.006	47.029	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.005	0.000	46.461	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	0.003	41.445	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.054	0.036	43.837	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.014	-0.010	36.366	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.054	0.041	40.623	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.028	-0.021	36.038	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.066	-0.071	31.319	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.023	-0.009	35.090	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.712	-0.827	36.008	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.007	0.016	34.402	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.018	-0.008	36.768	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.019	-0.011	39.105	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.038	-0.014	39.077	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.070	-0.034	37.416	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.094	0.039	39.948	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.052	0.017	42.675	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.037	0.022	45.150	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.011	-0.002	39.090	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.006	-0.009	40.502	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.944	-0.961	41.574	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.016	0.005	41.792	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.009	-0.007	33.420	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.007	-0.005	39.041	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.015	0.008	41.169	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.038	-0.045	37.816	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.026	-0.022	35.155	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.004	-0.001	38.723	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.890	0.948	40.696	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.042	-0.027	34.373	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.072	-0.027	38.153	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.017	0.006	39.773	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.018	-0.001	41.441	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.015	-0.017	41.327	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.021	0.002	37.899	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.023	-0.030	36.521	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.824	0.975	31.671	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.092	0.027	34.073	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.008	-0.037	26.227	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.029	-0.099	29.255	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.037	-0.014	30.240	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.990	-0.806	26.346	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.030	-0.013	26.730	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.023	0.013	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	-0.017	32.112	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.048	0.019	35.420	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.029	0.004	38.158	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	-0.002	34.359	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.896	0.947	33.319	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.041	-0.034	37.261	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.866	0.934	41.013	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.004	-0.008	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.074	-0.050	39.720	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.890	-0.943	41.210	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.892	-0.955	43.940	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.109	-0.056	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.049	-0.065	36.148	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.795	0.883	42.171	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.032	0.022	44.632	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.060	-0.025	42.719	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.017	37.283	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.773	-0.842	39.676	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.068	0.014	38.161	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.783	0.861	36.003	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.720	-0.810	34.432	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.020	0.008	33.453	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.037	-0.005	28.429	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.042	-0.027	29.809	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.017	-0.028	25.405	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.850	-0.941	23.245	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.031	-0.026	26.592	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.088	0.038	25.723	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.906	0.962	21.476	0.100	0.100	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.006	-0.012	19.955	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.760	-0.838	21.314	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.032	0.033	23.292	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.033	-0.023	13.926	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.895	0.952	18.958	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.021	0.018	20.066	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.014	0.001	20.349	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.066	-0.052	15.859	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.085	-0.035	17.639	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.036	0.007	19.918	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.023	0.042	17.311	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.054	-0.041	14.658	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.064	-0.055	16.637	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.042	0.041	19.586	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.072	-0.060	22.393	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.001	-0.004	23.181	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.046	0.037	26.033	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.045	-0.031	25.100	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.101	0.045	29.766	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.801	-0.851	31.559	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.001	0.005	33.341	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.016	-0.047	28.706	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.039	0.003	28.465	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.001	-0.010	26.141	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.042	-0.029	23.320	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.002	-0.045	22.541	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.028	0.033	22.727	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.878	-0.951	18.916	-0.098	-0.098	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.021	-0.001	18.020	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.057	0.046	18.301	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.925	0.962	17.014	0.078	0.078	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.057	-0.037	12.461	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.084	-0.051	13.698	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.004	-0.004	15.429	0.036	0.036	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.007	0.023	15.989	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.851	0.920	19.256	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.958	-0.975	21.081	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.059	-0.038	21.113	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.024	0.018	25.229	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.037	-0.018	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.050	0.016	30.978	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.016	0.017	34.303	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.085	-0.019	36.523	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.042	0.016	38.917	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.055	0.030	42.008	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.931	-0.971	45.092	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.013	-0.014	43.815	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.042	-0.022	45.287	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.072	-0.049	40.513	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.024	-0.011	40.518	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.001	-0.008	36.862	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.889	-0.937	38.674	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.034	-0.028	35.221	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.031	-0.007	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.933	-0.972	37.105	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.945	-0.979	37.412	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.038	-0.011	31.650	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.069	-0.044	28.091	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.031	-0.018	29.366	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.732	-0.821	25.862	0.083	0.083	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.008	-0.016	23.909	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.016	0.009	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.071	-0.022	27.036	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.014	-0.002	29.783	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.074	-0.002	31.840	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.046	0.017	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.012	-0.017	37.309	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.006	0.039	34.605	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.035	0.003	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.008	-0.011	33.171	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.011	-0.022	35.885	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.019	0.009	38.601	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.075	-0.039	40.261	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.014	-0.011	40.353	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.020	0.034	38.435	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.040	0.018	42.308	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.958	0.956	44.759	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.816	-0.887	45.878	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.039	0.029	43.266	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.045	0.007	39.383	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.861	0.914	41.735	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.008	0.000	43.543	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.006	0.002	37.592	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.018	0.004	38.804	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.004	0.011	39.717	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.012	-0.011	36.427	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.021	-0.002	35.418	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.015	0.010	36.212	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.970	-0.970	38.177	0.030	0.030	0.000	0.000	0.000	0.000
195	A	195	HIS	1	0.781	0.875	35.562	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.937	-0.948	33.184	0.054	0.054	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.090	-0.035	31.105	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.011	0.013	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.020	-0.030	30.361	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.023	-0.017	25.650	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.016	-0.007	30.217	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.830	-0.904	29.799	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.071	0.027	32.191	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.005	0.012	32.030	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.063	-0.032	32.385	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.061	0.010	37.235	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.036	-0.026	39.511	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.016	-0.024	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.051	-0.001	41.701	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.003	-0.010	44.752	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.826	-0.895	48.416	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.055	-0.033	49.011	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.030	-0.039	50.293	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.054	-0.015	45.571	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.037	0.004	43.378	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.917	0.933	42.260	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.032	-0.036	38.263	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.015	0.004	36.073	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.016	-0.025	34.706	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.757	-0.835	40.581	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.090	-0.034	41.936	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.027	-0.023	43.012	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.832	-0.928	42.164	0.018	0.018	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.032	0.018	38.770	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.703	0.788	37.317	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.015	-0.001	36.810	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.022	0.010	34.369	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.011	0.022	33.433	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.026	0.017	28.189	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.756	-0.820	31.936	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.052	-0.013	27.452	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.018	-0.005	30.860	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.047	-0.026	30.892	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.025	0.023	33.056	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.040	0.027	33.934	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.817	0.880	30.852	0.053	0.053	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.062	0.029	35.040	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.015	0.012	38.088	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.028	0.036	38.978	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.060	0.015	35.630	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.013	0.017	34.399	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.011	-0.008	32.259	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.021	-0.001	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.881	0.940	24.896	0.085	0.085	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.005	-0.002	29.396	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.005	-0.006	29.444	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	TRP	0	0.003	0.012	30.014	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.017	0.010	27.454	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.043	-0.020	29.982	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.022	-0.002	28.086	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.011	0.010	32.222	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.020	-0.031	34.471	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.853	-0.921	36.003	0.026	0.026	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.018	0.021	30.850	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.015	-0.009	32.186	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.053	-0.046	24.900	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.052	0.019	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.887	-0.929	29.294	0.081	0.081	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.001	0.003	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.106	-0.062	29.389	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.010	0.005	31.228	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.038	0.017	27.158	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.008	-0.004	27.864	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.022	0.005	29.021	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.792	-0.875	24.113	0.088	0.088	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.022	-0.012	22.641	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.909	-0.955	24.712	0.030	0.030	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.893	0.950	22.955	-0.073	-0.073	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.018	0.017	17.183	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.003	0.006	20.352	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.044	-0.041	22.116	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.090	-0.039	17.237	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.090	-0.056	16.072	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.086	-0.035	18.146	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.003	0.001	20.605	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.052	0.045	23.451	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.017	-0.002	25.797	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.003	-0.011	28.162	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.039	0.005	30.021	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.034	0.015	32.706	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.005	0.004	31.748	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.055	0.034	31.291	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.815	-0.878	34.874	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.003	-0.002	36.773	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.032	0.011	36.936	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.020	0.013	37.803	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.009	0.008	40.706	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.003	-0.013	40.413	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.013	-0.012	39.170	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.022	0.015	42.464	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.059	-0.013	43.060	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.014	-0.014	40.915	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.012	-0.005	44.873	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.040	-0.017	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.043	-0.011	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.830	-0.906	47.191	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.034	-0.019	43.897	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.030	0.014	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.055	0.035	45.772	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.008	-0.002	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.030	-0.028	41.518	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.819	0.899	45.911	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.894	-0.952	47.970	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.052	-0.025	44.949	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.032	-0.019	46.047	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.823	-0.906	47.535	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.045	-0.019	50.845	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.022	-0.008	45.273	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.851	0.925	47.743	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.920	0.962	50.479	0.021	0.021	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.054	0.034	51.844	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.007	0.012	46.626	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.024	-0.012	51.279	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.050	-0.013	53.734	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.043	-0.029	52.873	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLY	0	-0.037	-0.018	54.104	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	PHE	0	-0.016	0.011	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.792	-0.866	48.634	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.045	-0.031	46.691	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.002	-0.002	44.359	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.055	0.031	43.436	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.036	0.022	43.366	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.919	-0.940	44.937	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	324	HIS	0	0.025	0.019	44.028	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.034	0.008	39.551	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.043	0.000	38.237	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.027	-0.039	34.135	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.020	0.008	40.429	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	TRP	0	-0.006	0.028	36.726	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.007	-0.017	42.123	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.843	0.904	43.551	0.021	0.021	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.015	-0.011	45.101	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.017	-0.006	48.298	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.026	0.000	47.603	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.015	0.001	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.042	-0.040	47.783	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.005	0.037	43.567	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.031	-0.043	41.728	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.701	-0.866	37.270	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.861	0.920	32.924	0.076	0.076	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.821	-0.874	38.034	-0.053	-0.053	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.004	0.006	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.035	-0.022	36.571	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.789	-0.905	39.312	-0.068	-0.068	0.000	0.000	0.000	0.000
345	A	345	PHE	0	-0.001	0.008	41.733	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.063	0.018	42.672	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.022	-0.001	40.019	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.828	0.881	43.847	0.046	0.046	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.877	-0.917	46.654	-0.038	-0.038	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.014	0.002	47.407	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	HIS	0	-0.010	0.013	45.760	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.005	0.006	43.172	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.020	0.004	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.022	0.019	39.195	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.039	-0.038	33.208	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.007	0.009	34.752	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.054	0.009	34.998	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.004	0.018	34.214	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.081	-0.038	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.041	-0.042	29.745	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.047	0.046	30.917	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.967	0.977	31.801	0.028	0.028	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.018	-0.013	34.381	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.038	-0.033	35.567	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.129	-0.085	36.856	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.025	0.014	38.707	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.030	-0.008	39.743	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.021	-0.002	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.861	0.946	33.393	0.057	0.057	0.000	0.000	0.000	0.000
370	A	370	PHE	0	0.040	0.010	39.089	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.051	-0.019	38.059	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.056	0.015	40.049	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.051	-0.024	37.419	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.042	0.003	40.157	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.829	0.903	42.330	0.050	0.050	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.913	0.951	45.689	0.030	0.030	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.916	-0.959	48.961	-0.037	-0.037	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.887	-0.948	44.804	-0.047	-0.047	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.027	-0.015	44.909	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.022	0.007	48.305	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.056	0.039	49.483	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.027	-0.019	47.220	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	CYS	0	-0.051	-0.031	49.302	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.940	-0.959	52.257	-0.031	-0.031	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.841	0.896	50.155	0.041	0.041	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.048	-0.017	48.846	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.016	0.003	52.687	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	MET	0	-0.091	-0.025	53.587	0.001	0.001	0.000	0.000	0.000	0.000

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