FMO DATABASE

FMODB ID: LNL89

Calculation Name: 4MY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DWM1

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	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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6634588.258617
FMO2-HF: Nuclear repulsion	6483553.406878
FMO2-HF: Total energy	-151034.851739
FMO2-MP2: Total energy	-151478.7143

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.193	1.272	0.021	-0.279	-1.207	0.002

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 : 0.053 / q_NPA : 0.007

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	LEU	0	-0.005	-0.021	3.361	0.088	1.553	0.021	-0.279	-1.207	0.002
4	A	4	SER	0	0.041	0.005	5.748	0.341	0.341	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.815	0.902	6.343	-0.852	-0.852	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.872	0.923	6.632	0.705	0.705	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.036	0.044	9.336	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.041	0.020	12.620	0.102	0.102	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.996	0.971	14.736	0.145	0.145	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.057	0.039	17.703	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.004	15.286	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.082	-0.038	18.448	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.908	0.957	19.288	0.165	0.165	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.051	-0.008	20.726	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.841	-0.903	20.625	-0.256	-0.256	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.076	-0.044	21.174	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.021	0.014	23.666	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.113	0.044	27.386	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.020	0.018	29.682	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.886	0.951	25.051	0.203	0.203	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.006	-0.013	25.646	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.009	-0.005	27.967	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.952	-0.981	30.260	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.013	-0.010	25.239	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.026	0.007	28.599	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.009	-0.003	30.558	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.039	-0.027	29.724	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.929	-0.939	30.625	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.126	-0.058	33.052	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.002	0.012	36.576	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.929	-0.979	38.339	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.045	-0.015	37.153	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.036	-0.030	40.490	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.973	0.998	35.075	0.111	0.111	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.020	0.004	40.625	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.023	-0.007	36.642	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.012	0.010	37.922	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.015	0.026	37.720	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.842	-0.918	37.534	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.013	0.000	40.569	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.799	-0.872	43.083	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.024	-0.008	44.792	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.013	-0.012	45.656	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.011	-0.017	44.732	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.048	0.032	47.010	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.967	0.970	50.127	0.064	0.064	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.787	0.848	51.645	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.052	0.038	47.122	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.941	0.966	46.227	0.083	0.083	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.927	-0.976	48.067	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.014	0.004	49.640	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.021	0.005	44.541	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.895	0.947	46.055	0.078	0.078	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.979	0.997	47.632	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.001	0.009	45.762	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.071	-0.041	42.526	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.921	-0.966	45.044	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.093	-0.034	48.049	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.946	-0.960	43.093	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.959	-0.970	44.749	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.065	-0.040	40.245	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.005	-0.006	41.207	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.017	0.006	36.019	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.041	0.015	40.013	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.046	-0.020	39.353	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.018	-0.008	36.607	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.044	0.026	38.064	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.006	0.022	40.850	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.014	-0.004	42.197	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.035	0.017	45.469	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.042	0.023	48.374	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.020	0.000	43.831	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.868	0.920	44.435	0.093	0.093	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.006	47.810	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.024	0.010	50.379	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	0.004	47.497	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.027	-0.022	49.574	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.004	-0.007	51.651	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.003	0.003	50.350	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.010	-0.002	49.208	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.904	0.967	52.589	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.919	-0.974	55.874	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.834	0.934	54.003	0.064	0.064	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.053	-0.053	50.558	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.014	0.010	55.071	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	0.004	50.566	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.043	-0.032	54.053	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.074	0.048	48.158	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.028	0.010	50.585	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.018	0.004	48.885	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.929	-0.963	48.040	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.080	-0.061	46.013	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.817	-0.893	45.786	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.014	0.009	44.564	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.029	-0.007	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.024	-0.010	40.077	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.023	0.024	35.743	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.004	0.012	31.429	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.005	-0.008	34.565	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.050	0.011	36.185	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.030	-0.003	32.588	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.828	-0.933	30.877	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.005	0.005	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.014	0.027	33.802	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.003	-0.003	29.821	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.029	0.017	30.942	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.005	-0.027	31.960	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	-0.002	31.628	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.059	-0.034	27.723	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.065	-0.024	30.176	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.036	-0.009	32.611	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.056	-0.027	30.453	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.939	-0.968	29.333	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.046	-0.035	25.608	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.014	0.004	27.893	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.821	-0.893	31.063	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.912	0.960	32.064	0.084	0.084	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.002	-0.001	33.970	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.009	0.008	36.435	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.012	-0.018	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.017	-0.007	39.421	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	0.040	40.567	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.055	-0.036	39.780	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.075	0.015	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.027	0.012	34.259	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.013	-0.017	30.882	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.043	-0.015	30.585	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.043	-0.069	30.743	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.891	-0.947	28.703	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.009	0.000	25.367	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.004	0.016	26.031	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.008	0.005	27.418	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.052	0.019	25.125	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.068	-0.034	20.765	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.060	-0.021	23.240	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.064	-0.035	25.045	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.015	0.029	25.579	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.924	-0.995	28.702	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.006	0.003	31.126	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.034	-0.002	33.691	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.804	-0.933	36.728	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.028	-0.019	38.515	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.774	-0.851	42.304	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.056	0.008	43.793	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.828	0.875	43.957	0.053	0.053	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.066	-0.025	47.371	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.036	-0.025	50.017	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.919	-0.951	49.885	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.055	-0.047	43.841	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.037	0.004	47.353	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.031	0.007	45.886	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.024	-0.004	48.783	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.020	-0.019	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.904	-0.948	51.639	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	MET	0	0.000	0.033	47.598	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.008	-0.005	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.829	-0.901	46.920	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.969	-0.976	47.610	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.043	-0.032	43.456	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.029	-0.029	43.516	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.047	-0.016	43.812	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.904	0.964	42.373	0.051	0.051	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.922	-0.961	38.222	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.003	-0.003	39.368	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.942	-0.981	40.134	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.034	-0.015	35.365	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.012	0.008	36.283	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.886	0.947	34.513	0.106	0.106	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.021	-0.028	37.405	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.029	0.030	39.217	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.003	0.008	35.859	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.023	-0.011	40.507	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.008	-0.003	40.871	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.012	0.040	43.025	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.050	0.002	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.077	-0.046	42.752	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.053	0.006	38.570	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.022	0.006	39.735	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.017	-0.028	41.806	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.034	0.032	45.427	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.021	0.019	47.308	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.019	-0.019	48.543	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.033	0.014	47.135	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.015	0.005	52.879	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.957	0.946	55.635	0.050	0.050	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.023	-0.009	57.209	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.041	0.021	54.029	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.057	0.042	50.906	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.935	0.976	53.479	0.043	0.043	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.007	-0.007	55.728	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.004	0.008	49.357	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.026	0.017	51.232	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-1.000	-1.002	52.358	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.019	-0.004	49.570	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.001	-0.023	45.939	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.939	0.980	48.641	0.048	0.048	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.850	0.944	51.022	0.044	0.044	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.043	-0.034	45.654	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.020	0.013	43.664	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.000	-0.009	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.009	0.001	38.395	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.001	41.730	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.003	0.001	37.676	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.014	-0.037	41.056	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.819	-0.893	39.169	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.681	-0.790	42.163	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.009	-0.005	40.607	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.041	0.028	40.128	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.053	0.064	45.879	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.833	-0.907	49.138	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.128	-0.049	46.839	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.046	-0.013	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.066	-0.068	50.904	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.025	0.013	55.598	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.072	-0.019	58.036	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.929	-0.950	59.244	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.035	-0.029	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.073	-0.059	48.901	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.002	0.005	53.633	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.003	-0.005	49.048	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.034	-0.005	47.621	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.002	-0.003	48.457	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.887	-0.941	50.187	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.035	-0.029	53.283	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.095	-0.032	48.601	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.045	0.028	49.636	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.916	-0.963	49.025	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.029	-0.022	45.683	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.043	-0.019	44.693	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.029	-0.005	39.417	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.025	-0.010	42.576	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.018	0.002	38.306	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.033	0.005	41.691	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.011	-0.017	41.425	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.014	0.020	42.764	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.000	-0.001	40.340	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.785	0.878	39.199	0.115	0.115	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.023	-0.014	44.786	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.006	0.018	46.565	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.025	0.018	44.824	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.050	-0.001	42.839	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.017	0.005	39.506	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.015	-0.003	36.098	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	TRP	0	0.002	0.013	37.089	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.894	0.936	30.769	0.182	0.182	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.003	0.001	37.433	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.039	-0.038	38.813	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.022	-0.018	39.721	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.044	0.030	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.018	-0.012	41.755	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.033	0.006	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.121	0.069	45.046	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.008	0.003	45.276	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.025	-0.019	44.439	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.012	0.004	41.911	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.005	-0.003	40.592	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.004	0.006	40.320	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.011	-0.015	37.556	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.041	0.022	36.257	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.027	0.005	35.418	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.901	0.967	34.325	0.103	0.103	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.015	-0.014	31.200	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.021	-0.019	30.835	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.019	-0.021	31.842	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.043	-0.024	28.161	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.010	0.017	25.556	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.030	-0.008	27.288	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.030	-0.007	29.221	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.040	0.014	31.577	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.008	0.000	35.118	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.038	0.010	36.411	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.048	0.021	38.135	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.075	0.037	41.311	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.008	-0.006	39.160	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLN	0	0.029	0.014	40.086	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.044	0.014	43.796	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.011	0.002	45.084	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.004	-0.004	44.663	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.020	0.014	46.720	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.827	-0.876	49.642	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.045	-0.033	48.749	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	-0.004	47.667	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.100	-0.055	51.605	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.026	-0.023	54.379	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.002	-0.008	53.465	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.883	0.972	53.575	0.058	0.058	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.859	-0.932	55.079	-0.058	-0.058	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.780	-0.880	52.081	-0.070	-0.070	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.015	0.000	51.524	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.029	-0.006	52.747	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.021	0.005	55.094	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.044	-0.003	49.135	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.936	0.979	52.658	0.057	0.057	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.890	-0.943	53.810	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.905	-0.971	52.844	-0.055	-0.055	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.026	-0.025	47.203	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.018	0.018	52.341	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.939	0.983	55.296	0.054	0.054	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.697	0.830	48.270	0.072	0.072	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.861	0.932	52.025	0.055	0.055	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.813	-0.913	52.995	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.063	-0.030	53.850	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.029	-0.031	49.078	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.023	0.011	53.126	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.907	-0.948	54.813	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.899	0.948	54.418	0.044	0.044	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.012	-0.001	48.756	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.918	-0.959	53.543	-0.042	-0.042	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.036	-0.008	56.398	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.132	-0.052	52.110	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.924	0.950	54.031	0.031	0.031	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.056	0.033	47.547	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.944	0.976	51.618	0.038	0.038	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.008	0.005	50.651	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.006	0.025	47.085	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.907	0.956	50.871	0.048	0.048	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.036	0.025	50.097	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.863	-0.945	51.437	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.014	-0.017	49.697	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.061	0.005	47.490	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.017	-0.024	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.030	-0.057	40.648	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.000	0.006	45.362	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.022	0.022	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.018	0.000	45.789	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.924	0.961	46.286	0.043	0.043	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.033	-0.003	43.348	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.064	-0.008	47.877	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.013	0.004	48.170	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.011	0.007	48.059	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	GLN	0	0.094	0.027	44.365	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.008	-0.016	43.399	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	GLN	0	-0.065	-0.046	43.485	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.843	-0.906	37.589	-0.062	-0.062	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.017	-0.042	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.031	-0.025	31.022	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.949	0.965	34.513	0.057	0.057	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.028	0.033	38.133	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.005	-0.004	38.763	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.041	-0.044	32.814	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.893	-0.941	37.874	-0.053	-0.053	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.040	-0.015	41.063	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.008	-0.006	38.516	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.892	0.936	36.134	0.068	0.068	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.887	-0.948	40.537	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.833	0.922	43.835	0.047	0.047	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.029	0.034	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.021	-0.009	42.335	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.007	0.000	37.871	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.005	-0.011	39.954	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.018	-0.015	35.492	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.011	0.019	35.375	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.065	0.016	37.503	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.004	-0.012	34.810	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.086	-0.036	33.377	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	PHE	0	-0.042	-0.031	33.956	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.076	0.052	34.636	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.911	0.959	33.671	0.085	0.085	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.040	-0.033	36.863	0.007	0.007	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.062	0.029	39.149	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.777	-0.872	38.487	-0.065	-0.065	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.022	0.000	40.760	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.037	-0.020	42.410	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.017	0.005	41.662	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.907	0.964	37.872	0.103	0.103	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.003	0.011	41.732	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.040	-0.034	41.728	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	TYR	0	0.016	-0.009	43.660	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.022	0.020	43.339	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.019	-0.011	44.029	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.052	0.034	46.318	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	MET	0	0.052	0.012	49.296	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.957	-0.971	50.516	-0.057	-0.057	0.000	0.000	0.000	0.000
374	A	374	THR	0	0.024	-0.007	46.637	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.028	0.030	48.518	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.907	0.944	49.748	0.050	0.050	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.859	-0.899	49.166	-0.050	-0.050	0.000	0.000	0.000	0.000
378	A	378	ALA	0	0.020	0.013	47.012	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.031	-0.013	48.594	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.927	0.963	51.397	0.046	0.046	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.854	0.903	45.437	0.061	0.061	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.035	0.010	47.606	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.942	0.968	49.688	0.038	0.038	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.859	-0.938	51.740	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.021	-0.002	44.726	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	MET	0	-0.015	-0.012	49.731	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.990	-0.990	51.701	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	388	GLN	0	-0.105	-0.034	47.613	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.017	-0.002	46.192	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.028	-0.013	52.920	0.000	0.000	0.000	0.000	0.000	0.000

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