FMO DATABASE

FMODB ID: 89J1Y

Calculation Name: 4WD3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WD3

Chain ID: A

ChEMBL ID:

UniProt ID: B5UAT8

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	-6446836.909372
FMO2-HF: Nuclear repulsion	6293662.661603
FMO2-HF: Total energy	-153174.247769
FMO2-MP2: Total energy	-153618.557231

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.
-13.839	-6.945	8.189	-5.53	-9.55	-0.032

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 : -0.040 / q_NPA : -0.016

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	0.830	0.930	2.306	-1.094	1.610	2.405	-1.381	-3.728	0.000
4	A	4	ILE	0	0.018	0.010	4.053	0.253	0.423	0.002	-0.045	-0.126	0.000
5	A	5	LEU	0	-0.023	-0.011	7.606	0.484	0.484	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.011	-0.003	10.505	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.016	13.272	0.109	0.109	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.046	0.019	16.752	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.008	0.010	18.992	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.821	-0.899	21.759	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.911	0.979	21.945	0.167	0.167	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.069	0.033	21.193	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.819	-0.913	20.640	-0.159	-0.159	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.004	-0.009	17.012	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.050	-0.021	16.095	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.005	-0.010	16.173	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.036	-0.002	13.803	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.054	-0.002	10.909	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.089	-0.032	11.475	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.892	0.944	13.418	0.317	0.317	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.795	-0.871	9.979	-1.067	-1.067	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.822	0.888	6.223	-0.772	-0.772	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.946	-0.958	9.710	0.179	0.179	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.078	-0.042	12.207	0.034	0.034	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.000	-0.007	6.727	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.882	-0.930	6.967	0.538	0.538	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.080	-0.040	2.867	0.405	1.079	0.212	-0.217	-0.669	0.000
28	A	28	ILE	0	-0.037	-0.003	2.418	-8.033	-5.747	2.848	-2.729	-2.405	-0.031
29	A	29	ASN	0	-0.017	-0.009	2.473	-0.164	0.568	2.722	-1.071	-2.383	-0.001
30	A	30	ILE	0	0.011	0.004	4.201	-0.654	-0.578	0.002	-0.056	-0.021	0.000
31	A	31	SER	0	-0.013	-0.009	7.351	0.469	0.469	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.003	0.004	9.567	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.027	-0.008	13.297	0.062	0.062	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.002	-0.024	16.330	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.860	0.934	19.557	0.038	0.038	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.049	0.007	22.149	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.081	-0.036	23.864	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.008	-0.025	21.965	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.069	0.044	19.508	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.013	-0.004	19.133	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	0.003	20.205	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.031	0.000	15.048	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.062	-0.047	14.992	0.063	0.063	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.026	-0.011	15.625	0.084	0.084	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.009	-0.007	11.512	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.004	0.009	10.732	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.795	-0.858	6.145	1.861	1.861	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.035	-0.026	6.014	0.795	0.795	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.033	0.018	10.302	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.010	-0.011	9.086	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.012	-0.009	15.772	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.016	-0.018	18.951	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.869	-0.938	21.629	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.831	-0.906	24.838	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.002	20.700	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.027	-0.025	23.294	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.843	-0.914	25.386	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.050	0.008	23.295	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.032	-0.005	22.661	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.011	-0.008	21.718	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.005	0.009	19.408	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.916	0.968	18.032	0.162	0.162	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.046	-0.033	18.002	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.007	0.009	15.341	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.029	0.013	11.901	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.029	-0.017	12.923	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.837	-0.902	13.035	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.002	0.002	9.279	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	-0.006	8.423	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.722	0.855	8.713	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.070	-0.017	4.856	0.044	0.044	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.035	0.014	4.277	-0.174	-0.049	-0.001	-0.022	-0.102	0.000
73	A	73	PRO	0	-0.012	0.005	4.568	0.171	0.298	-0.001	-0.009	-0.116	0.000
74	A	74	ILE	0	-0.009	-0.015	5.573	-0.281	-0.281	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.859	-0.912	5.517	-5.346	-5.346	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.032	0.016	8.666	0.193	0.193	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.027	-0.011	10.395	0.066	0.066	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.031	0.016	12.386	0.055	0.055	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.007	0.004	14.916	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.045	0.007	17.813	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.038	-0.016	20.368	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.837	-0.933	23.082	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.951	0.964	25.461	0.093	0.093	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.030	-0.014	20.043	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.040	0.029	21.167	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.024	0.017	22.630	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.018	-0.036	20.020	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.033	0.010	18.358	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.030	0.021	18.773	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.066	-0.039	21.083	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.014	-0.017	16.072	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.870	0.948	15.810	0.538	0.538	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.001	-0.003	17.552	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.056	-0.020	18.794	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.041	-0.035	14.320	0.048	0.048	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.016	0.014	14.754	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.046	-0.014	12.133	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.026	0.011	14.666	0.110	0.110	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.057	0.017	15.601	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.009	0.008	18.212	0.038	0.038	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.082	0.039	20.740	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.002	-0.020	22.723	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.772	-0.853	24.787	-0.217	-0.217	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.001	0.009	25.311	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.037	0.021	23.815	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.055	-0.016	25.968	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.080	-0.059	29.004	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.015	0.009	27.152	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.004	-0.017	26.965	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.001	-0.008	30.260	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.874	0.914	33.103	0.113	0.113	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.030	0.018	36.272	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.012	0.007	33.713	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.004	0.025	33.496	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.844	0.909	35.663	0.122	0.122	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.055	-0.036	38.462	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.793	0.904	34.427	0.184	0.184	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.022	0.006	36.780	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.857	0.921	39.667	0.100	0.100	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.096	-0.032	38.487	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.844	-0.922	37.652	-0.166	-0.166	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.001	0.007	41.533	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.044	-0.012	39.387	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.013	0.026	42.587	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.005	-0.016	41.228	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.053	0.036	44.103	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.873	-0.926	45.046	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.009	-0.020	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.024	-0.009	45.765	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.007	-0.010	42.874	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.011	-0.004	43.312	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.011	-0.007	42.969	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.075	-0.047	44.048	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.025	0.011	45.593	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.796	-0.884	47.959	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.822	-0.902	48.070	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.019	-0.005	47.244	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.019	0.009	50.830	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.007	0.005	53.078	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.025	-0.023	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.011	-0.015	51.861	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.876	-0.930	53.665	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.863	0.954	52.197	0.064	0.064	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.008	-0.007	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.003	0.012	54.116	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.048	-0.013	53.292	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.053	-0.044	52.878	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.002	-0.009	48.906	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.026	-0.001	44.049	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.014	-0.006	44.809	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.917	0.940	39.690	0.098	0.098	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.035	0.017	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.020	-0.003	36.891	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	0.008	29.610	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.027	0.031	31.090	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.052	0.018	31.995	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.034	0.017	34.524	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.003	0.012	34.883	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.023	-0.019	36.925	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.038	-0.040	37.074	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.001	-0.008	40.057	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.027	-0.008	42.223	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.020	0.012	45.974	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.036	-0.003	49.056	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.007	-0.033	51.902	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.010	-0.031	55.309	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.058	0.025	56.037	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.777	-0.877	57.289	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.024	0.014	52.673	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.013	-0.025	50.459	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.887	-0.953	53.462	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.862	-0.909	55.998	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.114	-0.042	49.900	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.071	-0.058	50.483	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.003	-0.014	52.368	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.059	-0.033	51.444	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.053	-0.001	49.489	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.013	-0.025	46.803	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.033	-0.016	46.999	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.024	0.014	46.510	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.049	0.029	43.109	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.945	-0.990	37.175	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.044	0.018	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.806	0.926	42.619	0.033	0.033	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.825	0.920	41.091	0.038	0.038	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.003	0.008	42.587	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.016	0.006	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.013	-0.005	36.612	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.018	0.008	36.837	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.016	-0.005	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.026	-0.008	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.017	-0.016	42.289	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.831	-0.926	45.645	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.900	0.977	47.559	0.059	0.059	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.087	-0.033	48.823	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.036	0.000	48.149	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.864	-0.943	45.301	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.080	-0.016	47.881	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.797	-0.862	48.129	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.846	-0.910	41.415	-0.100	-0.100	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.012	-0.025	41.730	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.009	0.007	35.661	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.058	-0.025	34.617	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.804	-0.879	31.340	-0.173	-0.173	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.015	-0.024	30.156	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.026	-0.019	24.606	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.021	0.004	25.624	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.014	-0.010	21.897	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.910	-0.938	21.163	-0.498	-0.498	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.089	-0.051	23.615	0.028	0.028	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.954	-0.974	26.474	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.065	-0.031	27.227	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.005	0.003	23.252	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.021	-0.023	27.919	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.011	-0.001	30.171	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.039	0.000	33.210	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.015	0.002	35.548	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.024	0.019	37.645	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.874	0.941	40.257	0.078	0.078	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.018	-0.023	37.728	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.066	-0.043	43.479	0.004	0.004	0.000	0.000	0.000	0.000
222	A	231	ILE	0	-0.031	-0.020	45.961	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.046	-0.024	42.241	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.078	0.036	41.775	0.002	0.002	0.000	0.000	0.000	0.000
225	A	234	SER	0	-0.022	0.017	38.925	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	PHE	0	0.019	-0.008	41.559	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.022	-0.006	36.611	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	237	LEU	0	0.002	0.005	40.664	0.005	0.005	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.005	-0.006	41.497	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	239	GLN	0	0.001	-0.026	37.809	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.060	-0.030	42.602	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	241	ASP	-1	-0.871	-0.927	45.549	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	242	PRO	0	-0.020	-0.023	46.578	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	243	VAL	0	0.021	0.021	44.986	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	244	TYR	0	0.013	0.019	37.691	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.000	-0.018	42.125	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.922	-0.962	43.290	-0.100	-0.100	0.000	0.000	0.000	0.000
238	A	247	ILE	0	0.009	0.003	39.426	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	248	LEU	0	0.003	0.008	36.466	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.840	-0.925	38.252	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	250	LEU	0	-0.002	0.019	39.905	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.028	-0.003	32.321	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.874	0.931	35.017	0.159	0.159	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.041	-0.017	35.802	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.011	-0.002	33.645	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	255	ALA	0	-0.006	0.004	31.422	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	256	GLN	0	-0.005	0.012	31.576	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	257	ALA	0	-0.015	0.002	33.506	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.072	-0.061	30.520	0.000	0.000	0.000	0.000	0.000	0.000
250	A	259	ARG	1	0.804	0.876	28.481	0.238	0.238	0.000	0.000	0.000	0.000
251	A	260	ILE	0	-0.018	-0.006	26.688	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	261	THR	0	-0.019	-0.028	22.648	0.020	0.020	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.807	-0.884	20.744	-0.536	-0.536	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.026	-0.005	21.908	0.005	0.005	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.016	-0.019	22.115	0.019	0.019	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.010	0.014	25.373	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.060	-0.035	28.779	0.017	0.017	0.000	0.000	0.000	0.000
258	A	267	LEU	0	0.014	0.006	31.767	0.003	0.003	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.845	-0.912	34.928	-0.120	-0.120	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.052	-0.038	38.200	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	TYR	0	0.014	0.007	41.414	0.003	0.003	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.835	0.902	44.939	0.078	0.078	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.040	-0.007	48.237	0.005	0.005	0.000	0.000	0.000	0.000
264	A	273	HIS	0	-0.005	-0.008	51.244	0.000	0.000	0.000	0.000	0.000	0.000
265	A	274	SER	0	-0.051	-0.040	54.190	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	GLY	0	-0.019	0.001	52.320	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.980	-0.983	48.903	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.013	0.010	44.979	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ILE	0	-0.013	-0.005	44.749	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	279	VAL	0	0.017	-0.001	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.022	0.016	40.440	0.004	0.004	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.847	-0.942	35.807	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.031	0.020	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	283	ALA	0	0.021	0.012	29.435	0.002	0.002	0.000	0.000	0.000	0.000
275	A	284	MET	0	0.017	0.006	20.965	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.846	0.938	24.942	0.130	0.130	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.032	0.013	23.406	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.029	0.014	27.445	0.012	0.012	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.019	-0.016	30.840	0.002	0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.021	0.002	32.052	0.005	0.005	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.038	0.006	33.041	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.007	0.007	33.019	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.055	0.020	28.752	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.909	0.945	29.097	0.098	0.098	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.067	0.001	32.848	0.007	0.007	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.008	-0.005	31.324	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.875	-0.943	27.601	-0.172	-0.172	0.000	0.000	0.000	0.000
288	A	297	LYS	1	0.821	0.916	31.880	0.092	0.092	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.866	0.954	35.257	0.115	0.115	0.000	0.000	0.000	0.000
290	A	299	PHE	0	0.019	-0.025	32.730	0.003	0.003	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.046	-0.013	31.975	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	301	ILE	0	-0.001	0.013	27.636	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	302	SER	0	0.016	0.003	24.316	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.050	0.027	24.430	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.022	0.008	20.859	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.815	-0.902	18.815	-0.364	-0.364	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.003	-0.006	19.370	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	307	SER	0	-0.005	-0.028	20.123	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	308	LEU	0	-0.004	0.000	16.385	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.004	-0.002	15.491	-0.184	-0.184	0.000	0.000	0.000	0.000
301	A	310	ILE	0	0.025	0.034	15.705	-0.100	-0.100	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.116	-0.060	15.411	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.033	-0.032	10.972	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	313	TYR	0	-0.062	-0.023	11.899	-0.220	-0.220	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.786	0.861	9.203	1.152	1.152	0.000	0.000	0.000	0.000
306	A	315	ASP	-1	-0.903	-0.954	14.752	-0.374	-0.374	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.017	0.000	18.045	0.011	0.011	0.000	0.000	0.000	0.000
308	A	317	ASN	0	-0.024	-0.015	19.856	0.060	0.060	0.000	0.000	0.000	0.000
309	A	318	LEU	0	-0.008	-0.008	22.588	0.027	0.027	0.000	0.000	0.000	0.000
310	A	319	THR	0	-0.020	-0.007	25.784	0.010	0.010	0.000	0.000	0.000	0.000
311	A	320	VAL	0	-0.011	-0.014	28.525	0.011	0.011	0.000	0.000	0.000	0.000
312	A	321	ASN	0	-0.025	-0.002	31.526	0.012	0.012	0.000	0.000	0.000	0.000
313	A	322	PRO	0	-0.038	-0.011	34.336	0.004	0.004	0.000	0.000	0.000	0.000
314	A	323	ILE	0	0.024	0.023	36.999	0.006	0.006	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.959	-0.981	39.727	-0.083	-0.083	0.000	0.000	0.000	0.000
316	A	325	GLY	0	0.027	0.016	43.260	0.003	0.003	0.000	0.000	0.000	0.000
317	A	326	THR	0	-0.040	-0.025	43.308	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	327	VAL	0	0.003	0.006	38.792	0.004	0.004	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.024	-0.010	40.526	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	329	TYR	0	-0.053	-0.012	37.755	0.003	0.003	0.000	0.000	0.000	0.000
321	A	330	PHE	0	0.014	0.007	41.234	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	SER	0	-0.041	-0.028	40.114	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.034	0.019	41.987	0.003	0.003	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.022	0.016	42.792	0.000	0.000	0.000	0.000	0.000	0.000
325	A	334	CYS	0	0.005	0.014	41.293	0.004	0.004	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.876	0.945	43.372	0.025	0.025	0.000	0.000	0.000	0.000
327	A	336	ASN	0	0.057	0.010	42.117	0.001	0.001	0.000	0.000	0.000	0.000
328	A	337	GLY	0	-0.001	-0.006	44.667	0.001	0.001	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.008	-0.005	45.151	0.000	0.000	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.007	-0.001	43.880	0.000	0.000	0.000	0.000	0.000	0.000
331	A	340	LYS	1	0.851	0.924	46.972	0.013	0.013	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.842	-0.912	49.825	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	342	PHE	0	-0.004	-0.001	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	THR	0	0.001	-0.006	48.670	0.002	0.002	0.000	0.000	0.000	0.000
335	A	344	PRO	0	0.017	0.015	47.700	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	ILE	0	0.055	0.025	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	GLU	-1	-0.855	-0.943	46.548	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	347	GLU	-1	-0.920	-0.946	49.427	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	348	TRP	0	0.001	-0.009	46.141	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.910	-0.967	43.900	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.773	0.888	47.897	0.025	0.025	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.072	-0.027	49.746	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	ALA	0	0.021	0.005	49.467	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	353	GLY	0	0.052	0.025	47.854	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ILE	0	-0.043	-0.018	44.086	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	355	LEU	0	-0.051	-0.018	39.679	0.001	0.001	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.861	-0.934	35.954	-0.076	-0.076	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.011	0.006	40.526	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.738	-0.817	33.904	-0.079	-0.079	0.000	0.000	0.000	0.000
350	A	359	LEU	0	0.013	-0.003	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	360	LEU	0	-0.064	-0.027	34.361	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.026	-0.017	36.921	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	GLN	0	-0.040	-0.027	37.734	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	363	GLU	-1	-0.976	-0.991	41.905	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.014	0.003	45.005	0.003	0.003	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.797	-0.885	40.489	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.071	-0.044	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.035	0.001	39.782	0.001	0.001	0.000	0.000	0.000	0.000
359	A	376	ASP	-1	-0.862	-0.916	37.807	-0.072	-0.072	0.000	0.000	0.000	0.000
360	A	377	LEU	0	-0.065	-0.044	39.086	0.002	0.002	0.000	0.000	0.000	0.000
361	A	378	ALA	0	0.034	-0.003	39.884	0.002	0.002	0.000	0.000	0.000	0.000
362	A	379	ARG	1	0.772	0.865	33.987	0.076	0.076	0.000	0.000	0.000	0.000
363	A	380	LEU	0	0.009	0.003	40.123	0.001	0.001	0.000	0.000	0.000	0.000
364	A	381	TYR	0	-0.016	-0.028	35.646	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	382	PHE	0	0.003	0.004	40.888	0.004	0.004	0.000	0.000	0.000	0.000
366	A	383	CYS	0	-0.031	-0.039	42.490	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	384	LEU	0	-0.027	0.005	44.330	0.004	0.004	0.000	0.000	0.000	0.000
368	A	385	GLU	-1	-0.901	-0.944	46.724	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.053	-0.037	49.154	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	387	GLU	-1	-0.830	-0.939	46.937	-0.083	-0.083	0.000	0.000	0.000	0.000
371	A	388	ASN	0	-0.095	-0.045	50.059	0.001	0.001	0.000	0.000	0.000	0.000
372	A	389	GLU	-1	-0.814	-0.911	51.099	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.035	0.042	46.986	0.002	0.002	0.000	0.000	0.000	0.000
374	A	391	GLN	0	-0.009	-0.017	49.849	0.002	0.002	0.000	0.000	0.000	0.000
375	A	392	HIS	0	-0.030	-0.006	52.353	0.001	0.001	0.000	0.000	0.000	0.000
376	A	393	LEU	0	0.032	0.005	47.773	0.002	0.002	0.000	0.000	0.000	0.000
377	A	394	LEU	0	0.002	0.005	48.293	0.002	0.002	0.000	0.000	0.000	0.000
378	A	395	ALA	0	-0.030	-0.018	50.735	0.002	0.002	0.000	0.000	0.000	0.000
379	A	396	LEU	0	0.021	0.005	53.285	0.003	0.003	0.000	0.000	0.000	0.000
380	A	397	VAL	0	0.006	0.014	47.386	0.002	0.002	0.000	0.000	0.000	0.000
381	A	398	LYS	1	0.886	0.938	50.800	0.048	0.048	0.000	0.000	0.000	0.000
382	A	399	GLN	0	-0.066	-0.018	52.258	0.001	0.001	0.000	0.000	0.000	0.000
383	A	400	THR	0	-0.014	-0.004	52.242	0.002	0.002	0.000	0.000	0.000	0.000
384	A	401	TYR	0	0.009	0.011	46.269	0.002	0.002	0.000	0.000	0.000	0.000
385	A	402	TYR	0	-0.083	-0.060	50.688	0.000	0.000	0.000	0.000	0.000	0.000
386	A	403	LEU	0	0.030	0.021	46.177	0.000	0.000	0.000	0.000	0.000	0.000
387	A	404	HIS	0	-0.016	0.003	50.066	0.000	0.000	0.000	0.000	0.000	0.000
388	A	405	LEU	0	0.003	0.003	47.528	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)