FMO DATABASE

FMODB ID: V5331

Calculation Name: 3M8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M8K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNP3

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6907645.341385
FMO2-HF: Nuclear repulsion	6751879.923068
FMO2-HF: Total energy	-155765.418317
FMO2-MP2: Total energy	-156219.831279

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.
-26.48	-16.462	16.274	-8.717	-17.574	-0.038

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 : -0.019 / q_NPA : -0.005

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	-0.030	-0.027	2.409	-0.800	0.768	5.008	-1.980	-4.597	0.002
4	A	4	ASN	0	0.077	0.017	4.478	0.042	0.147	-0.001	-0.020	-0.084	0.000
5	A	5	SER	0	-0.048	-0.015	7.916	0.116	0.116	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.025	0.002	8.877	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.757	-0.859	11.100	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.022	0.009	5.877	-0.129	-0.046	-0.001	-0.004	-0.078	0.000
9	A	9	GLU	-1	-0.952	-0.974	6.229	-0.353	-0.269	-0.001	-0.003	-0.079	0.000
10	A	10	HIS	0	-0.098	-0.057	7.674	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.002	-0.011	7.186	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.039	0.015	2.833	-3.474	-1.296	1.622	-0.881	-2.919	-0.009
13	A	13	SER	0	-0.101	-0.030	5.900	-0.367	-0.367	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.051	-0.020	8.361	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.008	0.006	8.632	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.014	-0.003	6.266	-0.596	-0.596	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.014	-0.030	7.144	0.206	0.206	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.035	0.015	4.752	0.188	0.251	-0.001	-0.003	-0.059	0.000
19	A	19	ASN	0	-0.040	-0.045	5.220	-1.088	-1.088	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.815	-0.886	7.821	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.134	-0.060	9.450	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.004	-0.014	11.600	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.036	-0.019	14.993	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.912	0.939	14.759	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.021	-0.016	13.468	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.052	0.029	14.965	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.042	-0.019	13.008	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.033	0.015	16.029	0.032	0.032	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.022	0.006	18.135	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.028	0.014	19.048	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.042	0.017	22.603	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.018	0.003	21.446	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.842	0.904	19.502	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.088	0.051	18.908	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.051	0.011	17.357	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.894	0.947	15.242	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.873	-0.938	13.702	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.059	0.025	13.081	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.760	-0.893	11.285	0.406	0.406	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	0.001	9.119	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.033	0.003	8.100	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	0.002	8.259	0.079	0.079	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.013	-0.007	5.237	0.348	0.348	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.045	-0.034	3.368	-1.131	0.089	0.056	-0.528	-0.749	-0.003
45	A	45	LYS	1	0.935	0.949	2.198	-12.913	-11.013	5.858	-3.042	-4.715	0.001
46	A	46	PHE	0	0.028	0.021	2.780	-3.099	-1.584	1.940	-1.206	-2.248	-0.016
47	A	47	SER	0	0.018	0.003	2.647	-3.549	-2.505	1.797	-1.072	-1.769	-0.013
48	A	48	ASN	0	0.012	0.006	3.834	0.460	0.562	-0.001	0.032	-0.133	0.000
49	A	49	GLY	0	0.017	-0.001	4.447	-0.372	-0.269	-0.001	-0.006	-0.096	0.000
50	A	50	THR	0	-0.068	-0.023	5.449	1.107	1.107	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.007	0.004	5.821	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.021	0.005	6.619	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.002	-0.010	8.628	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.016	0.032	11.039	0.119	0.119	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.033	-0.029	11.575	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.035	0.019	14.407	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.045	-0.014	16.665	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.011	0.015	18.283	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.002	-0.025	22.051	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.030	0.019	24.680	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.019	0.015	26.889	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.916	-0.967	24.241	0.176	0.176	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.037	-0.029	23.208	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.900	-0.937	23.396	0.101	0.101	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.028	-0.018	18.618	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.030	-0.010	18.251	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.053	-0.045	17.258	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.052	-0.003	13.986	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.093	-0.062	10.006	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.068	-0.034	6.714	0.419	0.419	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.016	0.038	9.068	0.122	0.122	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.015	0.007	11.930	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.938	0.933	14.042	-0.520	-0.520	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.888	-0.934	17.728	0.319	0.319	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.784	-0.878	15.037	0.418	0.418	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.761	0.882	14.877	-0.372	-0.372	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.023	0.021	19.172	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.027	-0.017	22.544	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.023	-0.010	25.592	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.010	-0.001	34.392	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.018	-0.006	29.846	0.003	0.003	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.031	-0.028	32.985	0.004	0.004	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.867	-0.925	35.015	0.038	0.038	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.047	-0.022	32.690	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	PHE	0	0.005	-0.011	29.647	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.822	-0.896	35.558	0.039	0.039	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.057	-0.040	39.057	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.936	-0.951	41.535	0.034	0.034	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.127	-0.063	40.758	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.026	-0.043	37.589	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	PRO	0	-0.004	0.018	41.389	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.063	-0.053	38.504	0.006	0.006	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.089	0.068	37.366	0.005	0.005	0.000	0.000	0.000	0.000
94	A	105	ASN	0	0.007	-0.007	35.922	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.038	0.038	35.257	0.004	0.004	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.058	-0.033	31.766	0.008	0.008	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.049	0.016	30.956	0.008	0.008	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.884	-0.933	31.082	0.082	0.082	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.929	0.966	28.200	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.008	-0.003	25.621	0.013	0.013	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.012	0.007	26.399	0.009	0.009	0.000	0.000	0.000	0.000
102	A	113	GLN	0	-0.023	-0.024	27.098	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.887	-0.937	22.743	0.221	0.221	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.035	-0.011	22.545	0.019	0.019	0.000	0.000	0.000	0.000
105	A	116	GLY	0	-0.009	-0.020	22.929	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.794	0.884	18.391	-0.285	-0.285	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.825	0.935	13.800	-0.444	-0.444	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.043	-0.036	16.895	0.015	0.015	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.038	0.000	20.355	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.015	0.006	21.627	0.033	0.033	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.918	-0.968	22.723	0.176	0.176	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-1.048	-1.020	25.654	0.061	0.061	0.000	0.000	0.000	0.000
113	A	124	GLY	0	-0.022	-0.017	27.105	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.926	-0.968	24.536	0.042	0.042	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.014	0.011	22.462	0.014	0.014	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.042	-0.014	16.980	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.073	-0.042	16.923	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.784	-0.876	18.744	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	130	GLN	0	-0.011	-0.016	19.963	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.033	0.022	19.310	0.012	0.012	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.003	0.015	15.347	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.009	-0.007	18.381	0.023	0.023	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.027	0.009	17.531	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.010	-0.023	20.236	0.013	0.013	0.000	0.000	0.000	0.000
125	A	136	GLY	0	-0.053	-0.018	23.152	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.053	0.017	24.966	0.005	0.005	0.000	0.000	0.000	0.000
127	A	138	GLY	0	0.017	-0.014	28.549	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.013	0.009	29.000	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.029	0.026	30.029	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.012	0.010	26.889	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.000	0.002	26.596	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.005	-0.002	27.367	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	GLY	0	0.048	0.035	30.617	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	145	TRP	0	-0.010	-0.025	26.185	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.005	-0.014	28.082	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.036	-0.040	28.916	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.000	0.010	28.701	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.009	-0.007	26.147	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.032	0.009	29.132	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	GLN	0	-0.008	0.006	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.022	0.003	29.069	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.033	-0.022	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.857	0.933	31.671	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.970	-0.974	34.782	0.043	0.043	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.096	-0.044	33.064	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	PHE	0	-0.006	0.007	27.620	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.008	-0.004	24.894	0.006	0.006	0.000	0.000	0.000	0.000
148	A	159	PRO	0	0.000	0.007	25.512	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	160	CYS	0	-0.030	-0.011	24.007	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	161	PRO	0	0.006	-0.002	25.234	0.003	0.003	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.002	0.004	23.713	0.006	0.006	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.070	-0.051	21.222	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	164	MET	0	0.007	-0.002	22.043	0.013	0.013	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.015	0.011	17.707	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.019	0.000	21.717	0.008	0.008	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.015	-0.002	22.984	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.018	-0.003	24.868	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	PRO	0	-0.015	0.003	28.334	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.021	-0.015	30.105	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	GLY	0	-0.047	-0.021	32.528	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.763	-0.882	34.464	0.012	0.012	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.023	-0.020	36.159	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.910	-0.949	37.386	0.013	0.013	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.985	-0.998	31.561	0.013	0.013	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.032	-0.020	33.996	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ASN	0	-0.011	-0.002	35.788	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ASN	0	-0.006	0.001	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	ALA	0	-0.010	-0.020	32.017	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.050	-0.021	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.028	0.019	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.037	0.022	29.297	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.014	-0.015	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.008	-0.007	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.829	-0.888	35.049	0.024	0.024	0.000	0.000	0.000	0.000
175	A	186	ILE	0	-0.013	-0.016	29.582	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.906	-0.941	33.594	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.959	-0.998	36.099	0.009	0.009	0.000	0.000	0.000	0.000
178	A	189	PHE	0	-0.017	0.000	32.868	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.043	-0.004	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.851	0.922	35.171	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.951	-0.972	38.885	0.010	0.010	0.000	0.000	0.000	0.000
182	A	193	GLN	0	0.056	0.015	31.414	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.970	-0.997	36.607	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.893	0.961	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.088	-0.047	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	PHE	0	0.010	0.008	34.919	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.080	0.064	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	ASN	0	-0.046	-0.061	35.803	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.046	-0.060	33.574	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.899	-0.889	32.932	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.024	-0.028	27.717	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.840	0.925	29.667	0.017	0.017	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.015	0.013	29.060	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.008	0.019	27.399	0.006	0.006	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.009	0.000	24.774	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.034	0.004	22.817	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	208	VAL	0	0.046	0.029	25.605	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.008	0.005	20.668	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	210	VAL	0	0.004	0.001	23.729	0.005	0.005	0.000	0.000	0.000	0.000
200	A	211	ASN	0	-0.021	-0.024	20.802	0.002	0.002	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.725	-0.876	24.342	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.031	-0.030	25.360	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.001	0.014	26.751	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	215	GLN	0	0.018	0.012	26.304	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.018	-0.005	22.051	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	217	GLN	0	-0.065	-0.035	24.427	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	218	ARG	1	0.886	0.928	26.044	0.042	0.042	0.000	0.000	0.000	0.000
208	A	219	ILE	0	-0.018	0.015	23.053	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.082	-0.057	20.008	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.931	-0.950	23.320	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.125	-0.031	26.491	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	GLN	0	0.015	-0.014	22.938	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.929	0.966	18.822	0.166	0.166	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.076	0.029	23.770	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.064	-0.033	27.031	0.006	0.006	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.906	0.963	26.881	0.091	0.091	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.844	-0.919	31.180	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.081	-0.025	28.787	0.002	0.002	0.000	0.000	0.000	0.000
219	A	230	LYS	1	1.044	1.014	27.487	0.046	0.046	0.000	0.000	0.000	0.000
220	A	231	ASN	0	-0.004	-0.011	23.346	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	ARG	1	0.892	0.931	26.483	0.047	0.047	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.040	0.023	24.422	0.007	0.007	0.000	0.000	0.000	0.000
223	A	234	VAL	0	0.006	0.018	19.880	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	ASN	0	0.030	0.015	20.582	0.007	0.007	0.000	0.000	0.000	0.000
225	A	236	TRP	0	0.105	0.043	20.270	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.929	0.962	20.379	0.007	0.007	0.000	0.000	0.000	0.000
227	A	238	GLU	-1	-0.910	-0.945	16.262	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.041	0.027	15.738	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.008	-0.002	16.518	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	241	ASN	0	-0.010	-0.018	15.238	0.011	0.011	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.801	-0.895	11.895	-0.315	-0.315	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.118	-0.068	12.629	0.007	0.007	0.000	0.000	0.000	0.000
233	A	244	VAL	0	-0.011	0.007	15.213	0.006	0.006	0.000	0.000	0.000	0.000
234	A	245	VAL	0	0.013	0.023	10.764	0.008	0.008	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.046	-0.024	10.263	0.027	0.027	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.038	-0.030	11.329	0.021	0.021	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.005	0.003	14.211	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	249	HIS	0	0.069	0.041	5.498	-0.262	-0.209	-0.001	-0.004	-0.048	0.000
239	A	250	GLU	-1	-0.737	-0.829	10.192	-0.155	-0.155	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.042	-0.023	11.452	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	252	ASN	0	0.051	0.018	11.877	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.016	0.009	7.676	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.020	0.001	10.705	-0.063	-0.063	0.000	0.000	0.000	0.000
244	A	255	PRO	0	-0.016	-0.020	13.066	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.867	-0.928	12.304	-0.282	-0.282	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.087	-0.052	9.689	-0.157	-0.157	0.000	0.000	0.000	0.000
247	A	258	TYR	0	-0.060	-0.027	9.844	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.081	0.050	15.035	0.027	0.027	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.071	-0.069	18.738	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.956	-0.963	21.916	-0.144	-0.144	0.000	0.000	0.000	0.000
251	A	262	ASN	0	-0.066	-0.056	24.955	0.017	0.017	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.042	-0.006	25.598	0.005	0.005	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.008	-0.003	21.229	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	265	TYR	0	-0.032	-0.041	19.570	0.018	0.018	0.000	0.000	0.000	0.000
255	A	266	ASP	-1	-0.862	-0.922	19.386	-0.166	-0.166	0.000	0.000	0.000	0.000
256	A	267	PRO	0	0.081	0.029	16.519	0.022	0.022	0.000	0.000	0.000	0.000
257	A	268	SER	0	-0.029	-0.011	18.759	0.024	0.024	0.000	0.000	0.000	0.000
258	A	269	ASP	-1	-0.862	-0.942	22.413	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	270	LEU	0	0.007	0.007	16.869	0.012	0.012	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.013	0.007	18.923	0.015	0.015	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.927	0.970	22.042	0.084	0.084	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.020	-0.006	23.148	0.008	0.008	0.000	0.000	0.000	0.000
263	A	274	LEU	0	-0.019	-0.010	18.803	0.007	0.007	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.042	-0.032	23.565	0.011	0.011	0.000	0.000	0.000	0.000
265	A	276	ILE	0	0.023	0.020	25.912	0.005	0.005	0.000	0.000	0.000	0.000
266	A	277	PRO	0	-0.045	-0.008	27.690	0.004	0.004	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.036	0.032	29.212	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.869	0.931	29.923	0.020	0.020	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.023	0.001	28.627	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.038	-0.001	22.472	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	282	THR	0	-0.023	-0.020	24.347	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	ILE	0	0.033	0.000	18.474	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.003	0.010	22.306	0.002	0.002	0.000	0.000	0.000	0.000
274	A	285	LYS	1	0.804	0.896	13.526	0.138	0.138	0.000	0.000	0.000	0.000
275	A	286	ALA	0	-0.001	-0.011	19.910	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.894	0.965	14.923	0.189	0.189	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.035	-0.027	20.492	0.008	0.008	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.055	0.018	22.149	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.883	0.944	23.718	0.095	0.095	0.000	0.000	0.000	0.000
280	A	291	PHE	0	0.009	0.008	23.330	0.005	0.005	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.807	-0.895	28.636	-0.086	-0.086	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.045	0.008	30.911	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	294	HIS	0	0.039	0.027	32.299	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.070	-0.057	28.912	0.001	0.001	0.000	0.000	0.000	0.000
285	A	296	LEU	0	0.000	0.035	26.530	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.832	-0.906	28.274	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	298	ASN	0	0.002	-0.011	30.394	0.004	0.004	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.074	-0.067	24.947	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.025	0.016	25.667	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	301	LYS	1	0.914	0.969	26.829	0.061	0.061	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.895	0.951	26.909	0.082	0.082	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.071	-0.043	22.954	0.002	0.002	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.038	0.014	24.791	0.003	0.003	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.864	-0.900	27.141	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.913	-0.938	28.079	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	307	GLY	0	0.015	0.010	23.996	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.028	-0.051	19.718	0.005	0.005	0.000	0.000	0.000	0.000
298	A	309	PHE	0	0.031	0.015	17.894	0.006	0.006	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.017	0.014	23.661	0.003	0.003	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.039	0.001	27.239	0.002	0.002	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.852	-0.911	30.080	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	313	HIS	0	0.039	0.016	27.108	0.005	0.005	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.091	-0.038	32.139	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	315	PHE	0	0.109	0.049	28.745	0.001	0.001	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.878	-0.946	33.421	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	317	THR	0	-0.072	-0.026	34.645	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	ALA	0	-0.036	-0.004	31.364	0.001	0.001	0.000	0.000	0.000	0.000
308	A	319	THR	0	-0.008	-0.014	32.497	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	320	MET	0	-0.006	-0.002	27.994	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.021	-0.006	27.759	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.041	0.013	24.500	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.010	-0.007	21.685	0.004	0.004	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.021	0.009	16.549	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	325	VAL	0	-0.035	-0.015	20.731	0.004	0.004	0.000	0.000	0.000	0.000
315	A	326	LEU	0	0.034	0.015	13.683	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.824	0.921	18.413	0.164	0.164	0.000	0.000	0.000	0.000
317	A	328	PRO	0	0.039	0.032	19.868	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	329	SER	0	0.016	0.014	20.649	0.021	0.021	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.089	-0.092	22.466	0.014	0.014	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.067	0.067	24.900	0.006	0.006	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.889	-0.960	26.582	-0.108	-0.108	0.000	0.000	0.000	0.000
322	A	333	PHE	0	-0.009	-0.004	27.493	0.005	0.005	0.000	0.000	0.000	0.000
323	A	334	PHE	0	0.000	-0.012	24.588	0.005	0.005	0.000	0.000	0.000	0.000
324	A	335	LYS	1	0.967	1.007	26.744	0.128	0.128	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.889	-0.921	29.688	-0.079	-0.079	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.072	0.025	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	ASN	0	-0.060	-0.041	34.507	0.003	0.003	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.029	-0.035	28.767	0.004	0.004	0.000	0.000	0.000	0.000
329	A	340	GLU	-1	-0.850	-0.895	30.373	-0.084	-0.084	0.000	0.000	0.000	0.000
330	A	341	ASN	0	0.011	-0.004	31.395	0.002	0.002	0.000	0.000	0.000	0.000
331	A	342	ARG	1	0.820	0.927	32.280	0.072	0.072	0.000	0.000	0.000	0.000
332	A	343	ILE	0	0.029	0.023	26.548	0.003	0.003	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.876	0.912	30.361	0.075	0.075	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.011	-0.021	32.605	0.004	0.004	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.045	-0.021	30.618	0.003	0.003	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.007	-0.009	27.501	0.002	0.002	0.000	0.000	0.000	0.000
337	A	348	GLY	0	-0.004	0.005	31.555	0.003	0.003	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.931	-0.959	34.898	-0.049	-0.049	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.123	-0.065	31.432	0.000	0.000	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.890	0.936	33.449	0.040	0.040	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.913	0.967	34.445	0.033	0.033	0.000	0.000	0.000	0.000
342	A	353	LEU	0	0.009	-0.013	31.348	0.002	0.002	0.000	0.000	0.000	0.000
343	A	354	ASP	-1	-0.912	-0.940	34.815	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	355	GLU	-1	-0.995	-1.005	37.637	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.075	-0.015	31.966	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.011	0.012	31.726	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.053	0.012	28.378	0.001	0.001	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.868	0.950	25.128	0.107	0.107	0.000	0.000	0.000	0.000
349	A	360	PHE	0	0.015	-0.016	24.005	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	361	GLY	0	0.018	0.018	22.816	0.002	0.002	0.000	0.000	0.000	0.000
351	A	362	ASP	-1	-0.785	-0.876	22.418	-0.132	-0.132	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.008	0.015	17.350	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	364	ILE	0	-0.024	-0.014	18.184	0.011	0.011	0.000	0.000	0.000	0.000
354	A	365	TRP	0	-0.006	-0.013	12.377	-0.035	-0.035	0.000	0.000	0.000	0.000
355	A	366	ASP	-1	-0.938	-0.973	14.495	-0.337	-0.337	0.000	0.000	0.000	0.000
356	A	367	ASN	0	-0.012	-0.013	12.763	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	368	GLU	-1	-0.858	-0.943	17.118	-0.198	-0.198	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.163	-0.078	14.728	0.015	0.015	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.049	0.017	19.166	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	371	VAL	0	-0.034	-0.004	15.659	0.006	0.006	0.000	0.000	0.000	0.000
361	A	372	CYS	0	-0.068	-0.014	18.880	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	373	TYR	0	-0.005	-0.045	13.732	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	374	THR	0	-0.007	-0.012	20.349	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	375	ILE	0	0.017	0.015	19.702	0.004	0.004	0.000	0.000	0.000	0.000
365	A	376	PHE	0	0.026	0.016	24.100	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.058	0.024	26.370	0.004	0.004	0.000	0.000	0.000	0.000
367	A	378	GLY	0	0.065	0.006	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	379	MET	0	-0.038	-0.007	28.583	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	THR	0	0.032	-0.005	32.605	0.003	0.003	0.000	0.000	0.000	0.000
370	A	381	MET	0	-0.012	0.000	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	382	PRO	0	0.032	0.031	30.591	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	383	LYS	1	0.938	0.959	33.310	0.030	0.030	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.790	0.886	31.348	0.020	0.020	0.000	0.000	0.000	0.000
374	A	385	TYR	0	0.013	0.005	34.329	0.002	0.002	0.000	0.000	0.000	0.000
375	A	386	ILE	0	-0.016	-0.017	36.117	0.001	0.001	0.000	0.000	0.000	0.000
376	A	387	SER	0	-0.047	-0.038	35.822	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	LEU	0	0.046	0.033	33.170	0.000	0.000	0.000	0.000	0.000	0.000
378	A	389	ALA	0	0.033	0.015	36.935	0.002	0.002	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.850	0.922	40.199	0.015	0.015	0.000	0.000	0.000	0.000
380	A	391	GLU	-1	-0.772	-0.872	36.019	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	392	GLY	0	0.014	0.009	39.533	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.920	0.966	40.458	0.006	0.006	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.913	-0.961	42.033	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.050	-0.030	37.667	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	ALA	0	0.042	0.018	42.301	0.001	0.001	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.927	-0.961	44.430	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	398	LYS	1	0.890	0.916	44.328	0.011	0.011	0.000	0.000	0.000	0.000
388	A	399	GLN	0	-0.008	0.021	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.979	-0.994	45.616	0.006	0.006	0.000	0.000	0.000	0.000
390	A	401	GLN	0	0.004	0.026	49.130	0.001	0.001	0.000	0.000	0.000	0.000
391	A	402	LEU	0	-0.057	-0.040	47.904	0.000	0.000	0.000	0.000	0.000	0.000
392	A	403	ARG	1	0.923	0.977	46.924	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	404	ALA	0	-0.045	-0.020	51.387	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)