FMO DATABASE

FMODB ID: LJ219

Calculation Name: 5GHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q45757

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6199564.601714
FMO2-HF: Nuclear repulsion	6048567.164276
FMO2-HF: Total energy	-150997.437437
FMO2-MP2: Total energy	-151445.62426

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.
-9.94	-2.547	14.621	-5.396	-16.614	-0.02

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 : -0.004 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	-0.085	-0.033	3.809	-0.321	1.396	-0.028	-0.811	-0.878	0.000
4	A	4	ASP	-1	-0.912	-0.955	6.234	0.605	0.605	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.013	-0.003	8.994	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.900	0.939	12.428	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.068	-0.025	14.936	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.036	0.012	16.192	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.020	0.018	13.237	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.040	0.010	17.368	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.859	0.906	12.594	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.005	-0.026	12.718	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.002	0.007	16.570	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.014	0.015	16.997	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	0.004	13.286	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.015	0.000	16.474	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.005	0.008	19.189	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.010	-0.001	16.459	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.856	0.924	13.919	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.046	-0.012	19.764	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.013	0.003	22.767	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.107	-0.038	20.449	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.003	-0.013	22.484	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.955	0.992	25.826	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LYS	1	1.008	1.006	27.437	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.024	0.010	29.234	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.052	0.027	26.091	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.055	-0.035	20.948	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.049	0.027	20.904	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.784	-0.900	16.759	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.054	-0.013	15.707	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.057	-0.037	12.920	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.017	-0.001	6.610	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.037	0.032	8.891	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.043	0.005	10.051	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.020	0.038	6.379	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.078	0.020	9.809	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.034	-0.011	9.992	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.017	0.008	10.195	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.013	-0.016	6.438	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	LYS	1	1.025	0.994	7.817	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.058	0.025	4.924	0.093	0.093	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.855	-0.919	2.270	-2.288	-1.530	1.839	-0.671	-1.927	-0.003
44	A	44	TRP	0	0.033	-0.004	3.852	-0.357	0.096	0.003	-0.116	-0.339	-0.001
45	A	45	ALA	0	0.001	0.020	6.268	0.250	0.250	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.004	0.004	3.746	-0.497	0.136	0.101	-0.134	-0.600	0.000
47	A	47	ILE	0	0.006	-0.003	2.644	-0.213	0.593	1.497	-0.423	-1.880	-0.001
48	A	48	GLY	0	0.023	0.010	5.237	-0.270	-0.255	-0.001	-0.009	-0.004	0.000
49	A	49	ALA	0	0.000	0.005	8.264	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.067	-0.066	3.057	-0.956	-0.153	0.925	-0.381	-1.346	0.000
51	A	51	ILE	0	0.012	0.010	8.690	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.016	-0.011	11.129	-0.125	-0.125	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.006	-0.005	11.558	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.040	0.020	12.532	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.068	-0.046	14.018	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.031	-0.009	16.747	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.055	-0.002	14.879	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.025	-0.001	18.770	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.033	0.000	21.785	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.005	-0.008	23.980	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.783	-0.881	26.796	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.024	-0.015	28.940	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.036	0.004	25.054	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.049	0.023	22.792	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.788	0.875	25.390	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.003	-0.001	26.914	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.033	-0.006	18.731	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.002	-0.008	21.985	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.083	-0.035	24.371	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.030	0.014	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.044	0.026	29.738	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.015	-0.009	33.506	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.933	-0.962	35.571	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.067	-0.006	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.018	0.015	34.062	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.034	0.004	28.775	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.023	0.001	30.293	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.082	0.029	30.592	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.861	-0.917	28.487	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.043	0.006	24.796	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.067	-0.035	25.631	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.009	-0.009	24.063	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	-0.007	20.214	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.017	0.004	21.431	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.844	-0.925	22.717	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.037	-0.017	17.317	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.047	0.013	16.832	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.012	0.004	18.519	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.019	0.020	18.416	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.861	-0.947	12.825	0.126	0.126	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.866	0.939	15.038	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.049	-0.030	17.323	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.004	0.001	12.934	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.012	13.381	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.866	-0.938	14.343	0.077	0.077	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.052	-0.016	14.985	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.046	0.020	8.193	0.021	0.021	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.015	0.001	14.084	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.889	0.954	15.226	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.075	-0.058	17.226	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.008	0.019	10.387	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.000	-0.012	10.491	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.015	-0.007	12.998	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.038	-0.026	15.346	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.032	0.032	10.254	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.009	0.008	13.443	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.912	0.953	15.738	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.039	0.038	15.076	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.023	0.007	15.011	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.022	-0.006	16.889	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.884	-0.923	20.086	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.008	16.560	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.003	-0.001	20.687	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.079	-0.045	22.401	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.021	0.006	24.410	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.031	0.013	24.391	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.005	-0.014	24.045	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.779	0.909	27.835	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.036	-0.019	28.139	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.072	0.040	28.872	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.033	-0.017	30.757	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.881	-0.955	31.099	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.127	0.070	32.843	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.055	-0.039	34.152	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.048	-0.030	33.734	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.823	0.914	37.689	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.868	0.971	32.822	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.832	-0.926	36.203	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.008	-0.009	33.766	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.054	-0.063	33.299	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.032	0.020	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	1.001	1.023	34.958	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.909	0.948	37.751	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.062	-0.029	35.489	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.023	0.006	36.778	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.832	-0.912	40.530	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.973	-1.001	42.751	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.034	-0.023	40.301	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.817	-0.891	44.436	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.074	-0.043	46.904	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.133	-0.071	45.768	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.058	0.035	47.641	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.896	-0.925	50.290	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.004	-0.010	52.503	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.191	-0.082	55.711	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.004	0.006	52.544	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.904	-0.942	55.684	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.856	-0.953	55.789	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.985	-0.991	55.081	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.045	-0.024	53.331	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.079	0.047	50.804	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.011	-0.005	50.023	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.789	0.888	48.213	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.089	0.056	46.981	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.037	0.026	45.423	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.868	0.930	44.689	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.848	-0.932	44.072	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.040	0.019	38.799	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.913	0.947	39.821	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.042	-0.015	39.546	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.916	0.971	36.628	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	CYS	0	0.031	0.024	35.284	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.007	0.002	34.587	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.065	-0.028	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.016	0.016	30.440	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.002	0.014	30.026	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.931	0.967	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.873	-0.937	28.194	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.047	0.024	25.858	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.897	0.965	25.419	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.040	-0.025	25.950	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.019	0.008	21.906	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.904	-0.955	21.118	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.976	-0.999	21.578	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.003	0.004	20.268	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.013	0.007	17.185	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.985	0.991	17.052	0.019	0.019	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.029	-0.014	18.735	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.004	0.023	12.902	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.001	0.013	14.377	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.023	-0.016	15.441	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.026	-0.025	15.606	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.013	-0.015	9.592	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.866	-0.929	13.170	-0.133	-0.133	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.024	-0.015	15.360	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.015	0.003	8.922	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.007	0.011	9.168	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.818	0.893	12.923	0.180	0.180	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.054	0.049	16.438	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.792	-0.898	18.801	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.006	-0.012	21.725	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.798	0.909	23.985	0.029	0.029	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.948	0.969	24.137	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.043	-0.014	17.117	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.799	-0.868	18.078	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.029	0.011	15.688	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.032	0.002	9.066	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.043	-0.010	12.526	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.094	-0.077	13.653	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.037	0.016	13.551	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.036	-0.032	9.106	0.024	0.024	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.924	0.970	13.062	0.085	0.085	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.887	0.929	16.319	0.023	0.023	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.002	-0.001	12.840	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.938	0.980	11.435	0.224	0.224	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.954	-0.972	16.468	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.024	0.005	19.480	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.041	-0.029	14.630	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.036	-0.018	19.104	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.007	0.001	21.385	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.021	0.000	22.150	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.064	-0.053	19.200	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.013	0.004	23.375	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.013	0.007	26.385	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.031	-0.032	26.591	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.013	-0.007	24.438	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-1.000	-1.015	25.391	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.033	0.016	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.005	0.019	30.431	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.024	-0.004	30.207	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.050	0.033	29.334	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	HIS	1	0.796	0.887	27.194	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.995	1.002	25.243	0.019	0.019	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.944	-0.958	24.328	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.006	-0.010	24.200	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.001	0.001	20.734	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.902	-0.940	19.784	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.956	0.978	19.470	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.008	0.005	17.183	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.987	0.999	15.436	0.048	0.048	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.075	-0.033	14.601	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.013	0.004	15.409	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.858	0.929	9.330	-0.424	-0.424	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.017	-0.008	10.778	0.025	0.025	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.060	-0.041	11.002	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.020	0.015	10.869	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.800	-0.869	5.596	0.970	0.970	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.919	0.952	7.077	0.051	0.051	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.074	-0.046	8.983	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.017	-0.013	6.281	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.879	0.939	2.760	-2.480	-0.929	1.792	-0.787	-2.556	0.005
242	A	242	ALA	0	-0.035	0.007	5.722	-0.353	-0.353	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.810	-0.879	8.089	0.110	0.110	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.043	-0.038	9.002	0.078	0.078	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.982	-0.993	10.276	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.055	-0.012	9.159	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.918	-0.968	13.127	0.024	0.024	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.852	0.933	16.024	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.902	0.952	15.513	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.008	-0.001	11.500	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.928	-0.960	14.338	0.095	0.095	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.057	-0.049	9.447	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.012	0.015	15.235	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.025	0.004	15.723	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.007	0.006	17.871	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.011	-0.003	14.440	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.009	0.021	18.295	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.009	-0.013	17.333	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.005	0.010	17.076	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.029	0.017	14.161	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.056	0.030	12.728	0.058	0.058	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.054	-0.031	12.515	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.005	0.006	10.965	0.112	0.112	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.045	0.015	9.155	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.003	-0.013	12.133	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.741	-0.864	13.833	0.038	0.038	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.005	-0.006	10.418	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.046	-0.039	13.924	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.909	-0.933	17.264	0.044	0.044	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.010	0.009	14.192	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.059	0.011	17.429	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.001	-0.001	15.836	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.012	0.008	14.302	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.034	-0.035	16.901	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.034	-0.008	19.950	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.012	0.007	14.904	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.861	0.940	19.120	-0.086	-0.086	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.028	0.012	20.791	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.026	-0.016	20.948	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.025	-0.009	18.864	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.857	-0.932	22.355	0.062	0.062	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.968	-0.989	25.641	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.038	-0.014	21.932	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.961	0.969	24.790	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.976	0.997	27.053	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.045	-0.029	28.672	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.121	-0.067	25.145	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.882	-0.917	29.789	0.036	0.036	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.099	-0.041	32.617	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.016	-0.014	32.349	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.033	-0.013	33.822	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.111	0.038	33.313	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.871	-0.947	31.809	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.005	0.010	28.508	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.805	-0.896	28.115	0.035	0.035	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.838	0.898	27.361	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.786	-0.888	26.097	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.010	-0.009	23.164	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.809	0.916	22.225	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.015	-0.005	21.388	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.013	0.002	20.467	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	-0.009	18.825	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.017	0.006	16.858	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.014	0.028	15.511	0.017	0.017	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.016	0.007	14.932	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.039	-0.047	12.266	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.047	0.028	10.797	0.046	0.046	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.062	-0.042	10.567	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.006	0.001	7.537	-0.075	-0.075	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.829	-0.910	6.585	0.446	0.446	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.014	-0.010	5.945	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.839	-0.912	6.715	-0.423	-0.423	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.044	-0.021	2.180	-2.567	-2.535	3.717	-1.094	-2.655	-0.010
314	A	314	LEU	0	0.015	0.008	2.922	-0.924	-0.457	0.227	0.129	-0.822	-0.008
315	A	315	TYR	0	-0.001	0.001	5.296	-0.137	-0.110	-0.001	-0.001	-0.025	0.000
316	A	316	SER	0	-0.027	-0.020	3.817	-0.007	0.181	0.004	-0.030	-0.162	0.000
317	A	317	GLN	0	-0.042	-0.036	2.113	-0.651	-0.886	4.533	-1.052	-3.245	-0.002
318	A	318	GLY	0	0.051	0.036	3.841	0.356	0.534	0.013	-0.016	-0.175	0.000
319	A	319	GLN	0	-0.039	-0.029	7.395	0.230	0.230	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.887	-0.949	4.865	0.011	0.011	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.026	0.010	6.561	0.241	0.241	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.015	-0.010	7.913	0.121	0.121	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.885	0.947	9.978	0.254	0.254	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.003	0.015	7.843	0.055	0.055	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.012	-0.007	9.698	0.029	0.029	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.008	0.009	13.606	0.009	0.009	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.810	0.911	13.661	-0.087	-0.087	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.016	0.008	14.867	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.005	-0.013	16.638	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.002	-0.001	19.102	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.004	0.002	17.105	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	TRP	0	0.037	0.010	19.437	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.006	0.016	22.837	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.047	-0.030	24.011	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.006	0.006	22.769	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.013	0.002	26.482	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.020	-0.009	28.670	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLN	0	-0.002	-0.009	28.671	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.043	0.028	30.495	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.836	-0.923	32.935	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.050	-0.028	34.214	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.044	0.034	34.853	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.845	0.912	36.863	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.096	-0.057	38.588	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.011	0.001	39.348	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.012	0.011	38.240	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.005	0.003	40.496	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.083	-0.037	42.710	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.899	-0.949	41.294	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.027	0.006	42.769	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.038	-0.032	45.596	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.917	-0.953	48.431	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.115	-0.072	46.875	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.929	-0.961	49.528	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.908	-0.951	46.195	0.005	0.005	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.013	-0.017	43.333	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.894	-0.937	42.212	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.962	-0.990	39.113	0.008	0.008	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.004	-0.003	37.551	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.091	-0.071	37.219	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.049	0.031	36.197	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.932	-0.959	33.816	0.010	0.010	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.065	-0.037	32.630	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.929	-0.960	32.774	0.011	0.011	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.890	-0.951	30.892	0.015	0.015	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.083	-0.042	28.510	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.041	-0.032	27.826	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.881	-0.932	28.109	0.017	0.017	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.061	-0.035	24.653	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	TRP	0	-0.032	-0.034	22.208	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.013	-0.006	23.680	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.031	-0.001	20.203	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.009	-0.004	18.832	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.004	0.010	19.181	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.027	-0.017	21.072	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.753	-0.840	15.934	0.024	0.024	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.045	-0.013	16.347	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.952	0.963	17.469	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.898	-0.949	17.092	0.021	0.021	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.056	-0.023	9.911	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.006	-0.015	14.868	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.069	-0.027	17.048	0.007	0.007	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.073	-0.056	15.087	0.010	0.010	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.002	0.028	13.399	0.010	0.010	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.022	0.024	13.184	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.002	0.008	14.855	-0.012	-0.012	0.000	0.000	0.000	0.000

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