FMO DATABASE

FMODB ID: 4QGLN

Calculation Name: 1E5D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | mu-oxo-diiron | oxygen molecule

Ligand 3-letter code: FMN | FEO | OXY

Ligand of Interest (LOI):

PDB ID: 1E5D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F0J6

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6830421.196179
FMO2-HF: Nuclear repulsion	6672351.375729
FMO2-HF: Total energy	-158069.82045
FMO2-MP2: Total energy	-158526.634375

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-173.586	-170.908	23.581	-12.486	-13.774	-0.128

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.848

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	4	THR	0	-0.050	-0.016	3.855	0.371	1.546	-0.008	-0.525	-0.643	0.001
12	A	13	VAL	0	-0.033	-0.021	4.085	-9.207	-9.170	-0.001	-0.029	-0.007	0.000
13	A	14	GLY	0	0.047	0.018	3.528	7.020	7.489	0.002	-0.166	-0.305	0.000
14	A	15	ALA	0	0.013	0.015	1.889	-21.240	-23.429	8.527	-3.267	-3.071	-0.041
15	A	16	ILE	0	-0.020	-0.008	3.565	5.327	5.447	0.002	0.058	-0.180	0.000
57	A	58	GLU	-1	-0.837	-0.919	1.836	-60.252	-62.238	11.881	-5.103	-4.792	-0.054
58	A	59	LEU	0	0.001	0.011	3.802	-8.998	-8.452	0.010	-0.183	-0.374	-0.001
60	A	61	CYS	0	-0.031	-0.016	3.959	-1.969	-1.591	0.001	-0.058	-0.320	0.000
61	A	62	GLY	0	-0.011	-0.006	2.231	-16.984	-14.741	1.723	-2.223	-1.743	-0.007
62	A	63	ILE	0	0.040	0.022	2.949	-1.781	-2.550	0.092	1.024	-0.348	-0.002
64	A	65	SER	0	-0.120	-0.069	2.460	-14.551	-11.975	1.353	-1.988	-1.940	-0.024
65	A	66	VAL	0	-0.027	-0.001	4.378	1.750	1.828	-0.001	-0.026	-0.051	0.000
4	A	5	LYS	1	0.878	0.936	6.545	26.581	26.581	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.042	-0.015	9.478	1.012	1.012	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.014	0.007	12.952	1.542	1.542	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.873	-0.937	13.727	-21.167	-21.167	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.027	0.023	13.349	1.390	1.390	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.009	0.013	13.354	0.433	0.433	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.037	-0.050	7.836	-3.328	-3.328	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.010	0.021	5.242	0.992	0.992	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.814	-0.894	5.950	-19.611	-19.611	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.077	0.009	6.957	2.607	2.607	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.022	0.001	10.940	1.579	1.579	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.007	0.005	12.510	1.185	1.185	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.837	0.909	14.402	15.720	15.720	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.839	-0.911	18.136	-12.187	-12.187	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.002	-0.003	14.101	-0.683	-0.683	0.000	0.000	0.000	0.000
23	A	24	HIS	1	0.820	0.883	14.623	16.288	16.288	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.049	0.026	19.538	0.386	0.386	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.054	-0.023	20.456	0.380	0.380	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.010	-0.003	20.632	0.625	0.625	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.016	-0.001	21.073	-0.302	-0.302	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.025	-0.006	16.160	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.005	-0.011	17.386	-0.498	-0.498	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.023	-0.004	16.436	0.048	0.048	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.040	0.035	13.153	-0.993	-0.993	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.052	-0.055	11.186	0.412	0.412	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.010	-0.021	7.175	-0.514	-0.514	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.062	-0.029	6.971	3.390	3.390	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.025	-0.006	6.432	-7.175	-7.175	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.044	0.029	7.884	2.514	2.514	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.028	-0.044	8.575	-3.960	-3.960	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.004	0.010	8.348	1.738	1.738	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.024	-0.017	11.372	-0.533	-0.533	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.842	-0.913	12.201	-25.220	-25.220	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.767	-0.892	14.897	-14.493	-14.493	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.940	-0.962	18.461	-14.915	-14.915	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.777	0.889	20.550	13.504	13.504	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.012	0.016	13.787	-0.815	-0.815	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.021	-0.024	15.855	0.715	0.715	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.043	-0.013	9.994	-1.734	-1.734	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.028	-0.002	13.598	1.704	1.704	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.749	-0.872	12.410	-21.826	-21.826	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.069	-0.050	11.278	-0.225	-0.225	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.013	0.014	6.646	-0.692	-0.692	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.919	0.950	10.034	19.162	19.162	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.001	0.020	10.667	-1.286	-1.286	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.834	-0.915	10.781	-18.490	-18.490	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.037	-0.033	5.758	-0.641	-0.641	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.913	0.946	6.769	16.666	16.666	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.018	0.019	7.852	-0.990	-0.990	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.012	0.007	5.796	-2.598	-2.598	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.016	0.013	6.125	0.839	0.839	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.003	-0.011	7.339	4.322	4.322	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.852	-0.924	9.211	-23.109	-23.109	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.066	0.006	9.769	1.064	1.064	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.894	0.968	12.122	19.253	19.253	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.881	0.934	14.355	19.553	19.553	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.013	0.011	11.344	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.823	-0.907	15.697	-15.295	-15.295	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.030	-0.030	18.429	1.051	1.051	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.028	0.013	15.198	-1.218	-1.218	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.020	-0.005	17.010	1.203	1.203	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.002	0.004	16.386	-0.798	-0.798	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.019	-0.001	16.842	1.801	1.801	0.000	0.000	0.000	0.000
78	A	79	HIS	1	0.771	0.882	17.768	15.073	15.073	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.011	-0.016	18.582	-0.588	-0.588	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.849	-0.902	18.350	-13.749	-13.749	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.003	-0.013	17.138	-0.815	-0.815	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.801	-0.917	13.286	-18.057	-18.057	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.007	0.000	12.270	-1.330	-1.330	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.023	-0.005	13.922	-0.684	-0.684	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.004	0.005	14.776	0.296	0.296	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.068	-0.045	11.497	0.545	0.545	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.054	0.037	13.466	-0.235	-0.235	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.016	-0.021	16.192	0.068	0.068	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.008	0.002	14.248	0.243	0.243	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.027	0.025	11.060	-0.680	-0.680	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.011	-0.012	14.915	0.193	0.193	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.996	-0.989	17.489	-15.134	-15.134	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.035	-0.029	13.396	0.172	0.172	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.071	-0.051	13.457	-1.087	-1.087	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.042	-0.007	15.957	0.139	0.139	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.028	0.017	18.295	0.448	0.448	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.831	-0.907	20.223	-12.026	-12.026	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.866	0.933	22.130	12.343	12.343	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.013	0.014	20.378	-0.869	-0.869	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.023	0.008	21.654	0.796	0.796	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.019	-0.030	21.773	-0.436	-0.436	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.093	0.037	23.860	0.614	0.614	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.014	-0.016	26.652	0.104	0.104	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.024	-0.022	28.560	0.165	0.165	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.060	0.027	24.738	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.035	0.008	25.015	-0.148	-0.148	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.808	0.884	26.920	9.590	9.590	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.013	0.029	24.627	0.127	0.127	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.007	0.021	21.044	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.791	-0.872	24.451	-9.785	-9.785	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.063	-0.054	27.690	0.104	0.104	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.054	-0.031	22.472	0.048	0.048	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.006	-0.026	18.441	0.085	0.085	0.000	0.000	0.000	0.000
114	A	115	HIS	1	0.787	0.914	24.200	10.776	10.776	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.028	0.028	25.180	0.086	0.086	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.953	0.965	27.157	9.677	9.677	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.896	-0.946	29.198	-9.957	-9.957	0.000	0.000	0.000	0.000
118	A	119	TRP	0	0.009	-0.001	21.189	-0.423	-0.423	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.027	0.033	23.711	0.451	0.451	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.029	-0.024	24.457	-0.393	-0.393	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.044	-0.031	25.889	0.480	0.480	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.037	-0.017	26.527	-0.306	-0.306	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.007	0.026	25.410	0.136	0.136	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.899	0.930	28.585	9.164	9.164	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.037	0.022	29.560	-0.516	-0.516	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.017	-0.016	29.816	0.388	0.388	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.899	-0.934	29.113	-10.432	-10.432	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.004	-0.006	27.970	-0.350	-0.350	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.023	0.001	23.268	0.267	0.267	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.020	-0.012	25.473	-0.546	-0.546	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.003	-0.014	19.169	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.023	0.010	21.991	-0.436	-0.436	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.874	0.950	20.891	15.473	15.473	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.713	0.852	17.034	18.253	18.253	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.002	-0.010	23.486	0.277	0.277	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.032	0.012	20.993	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.002	-0.013	23.961	0.709	0.709	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.008	0.011	21.721	-0.466	-0.466	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.015	0.002	25.451	0.762	0.762	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.855	-0.927	25.885	-10.579	-10.579	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.031	-0.022	24.278	0.249	0.249	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.905	0.926	26.456	9.548	9.548	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.069	-0.036	27.880	0.256	0.256	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.009	0.026	24.974	0.069	0.069	0.000	0.000	0.000	0.000
145	A	146	HIS	1	0.889	0.974	19.897	12.642	12.642	0.000	0.000	0.000	0.000
146	A	147	TRP	0	-0.019	-0.026	22.417	0.152	0.152	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.033	-0.002	25.655	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.794	-0.890	22.704	-12.383	-12.383	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.010	0.030	22.767	-0.353	-0.353	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.000	0.014	21.815	0.833	0.833	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.024	0.007	21.223	-0.626	-0.626	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.045	-0.003	19.441	0.669	0.669	0.000	0.000	0.000	0.000
153	A	154	TRP	0	-0.011	-0.001	20.750	-0.722	-0.722	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.043	0.012	18.416	0.247	0.247	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.010	0.002	22.776	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.898	-0.951	25.379	-11.864	-11.864	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.849	-0.946	20.163	-15.427	-15.427	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.809	0.908	21.682	11.860	11.860	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.030	0.014	16.723	-0.304	-0.304	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.015	-0.006	19.868	0.449	0.449	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.017	0.006	14.900	-0.604	-0.604	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.021	-0.034	17.324	0.511	0.511	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.035	0.008	16.317	0.922	0.922	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.780	-0.902	16.601	-16.276	-16.276	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.047	-0.003	17.943	0.380	0.380	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.001	-0.008	19.108	-0.501	-0.501	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.021	0.026	16.109	-0.573	-0.573	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.048	-0.043	15.460	0.496	0.496	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.036	-0.002	14.608	-1.841	-1.841	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.030	0.001	13.480	0.905	0.905	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.059	-0.005	10.318	-1.481	-1.481	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.013	-0.007	10.252	1.458	1.458	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.033	-0.046	8.944	-2.257	-2.257	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.905	-0.917	9.667	-22.809	-22.809	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.904	0.949	5.662	33.618	33.618	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.003	0.002	10.887	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.000	-0.033	14.308	0.316	0.316	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.859	-0.921	17.629	-17.474	-17.474	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.008	0.001	13.042	-0.703	-0.703	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.004	0.011	15.979	0.097	0.097	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.012	0.004	18.738	0.599	0.599	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.077	0.033	22.243	-0.126	-0.126	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.024	0.008	24.175	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.037	-0.023	19.474	0.163	0.163	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.043	0.025	18.465	-0.195	-0.195	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.775	-0.880	20.742	-10.882	-10.882	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.769	0.864	23.376	10.971	10.971	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.037	0.019	18.408	0.149	0.149	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.016	0.001	20.414	-0.246	-0.246	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.818	0.921	21.632	10.237	10.237	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.861	-0.926	22.168	-11.741	-11.741	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.030	-0.003	17.719	0.372	0.372	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.027	-0.009	21.488	0.393	0.393	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.002	-0.011	24.487	0.316	0.316	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.006	-0.013	23.767	0.740	0.740	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.027	-0.002	21.326	0.088	0.088	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.014	-0.007	23.456	0.090	0.090	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.031	-0.008	26.219	0.222	0.222	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.038	-0.007	28.613	0.306	0.306	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.020	-0.021	27.482	0.445	0.445	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.060	0.052	30.572	-0.144	-0.144	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.003	-0.014	31.897	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.037	0.005	30.657	0.055	0.055	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.006	0.018	27.594	-0.296	-0.296	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.015	0.017	29.753	-0.158	-0.158	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.970	0.989	32.768	8.197	8.197	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.013	0.012	28.399	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.027	0.007	27.809	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.951	-0.970	30.290	-8.387	-8.387	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.083	-0.050	31.376	0.014	0.014	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.029	-0.022	26.335	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.006	-0.005	30.111	-0.142	-0.142	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.008	0.011	32.117	0.216	0.216	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.045	-0.014	31.008	0.176	0.176	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.013	0.003	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.070	-0.035	25.480	-0.378	-0.378	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.004	0.006	27.809	0.109	0.109	0.000	0.000	0.000	0.000
218	A	219	PRO	0	-0.039	-0.030	22.235	-0.126	-0.126	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.819	-0.894	21.789	-12.559	-12.559	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.002	-0.014	16.245	-0.841	-0.841	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.007	0.013	18.402	0.532	0.532	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.025	-0.007	13.913	-0.710	-0.710	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.055	0.050	14.093	0.186	0.186	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.757	-0.885	12.289	-20.195	-20.195	0.000	0.000	0.000	0.000
225	A	226	HIS	1	0.746	0.883	11.028	17.180	17.180	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.071	0.054	11.059	1.301	1.301	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.056	-0.030	10.958	-2.085	-2.085	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.011	0.009	10.375	1.003	1.003	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.021	-0.020	14.470	0.433	0.433	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.904	0.942	14.074	19.827	19.827	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.048	0.022	18.948	0.489	0.489	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.077	0.029	22.634	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.875	-0.913	24.938	-12.565	-12.565	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.009	0.013	21.052	-0.191	-0.191	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.026	-0.004	21.721	-0.202	-0.202	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.021	-0.022	23.600	0.418	0.418	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.019	-0.016	23.529	0.390	0.390	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.008	0.005	22.213	0.271	0.271	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.015	0.002	24.106	0.254	0.254	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.005	-0.011	27.024	0.255	0.255	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.780	0.882	25.964	10.723	10.723	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.026	0.008	21.326	0.129	0.129	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.009	0.012	27.492	0.229	0.229	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.797	-0.877	30.639	-9.556	-9.556	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.084	-0.072	24.628	0.078	0.078	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.001	0.012	30.285	0.152	0.152	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.901	-0.964	31.995	-8.134	-8.134	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.041	-0.008	33.288	0.400	0.400	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.910	0.959	35.377	7.976	7.976	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.014	0.001	37.475	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.041	0.008	36.584	0.039	0.039	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.025	0.002	39.735	0.154	0.154	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.768	0.887	32.543	9.058	9.058	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.017	0.000	39.486	0.031	0.031	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.001	0.004	35.324	-0.072	-0.072	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.013	-0.001	38.466	0.176	0.176	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.036	0.017	36.904	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.033	0.007	38.799	0.179	0.179	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.716	-0.840	39.151	-7.498	-7.498	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.044	-0.062	41.116	0.238	0.238	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.032	0.007	43.189	-0.110	-0.110	0.000	0.000	0.000	0.000
262	A	263	TRP	0	0.085	0.037	45.816	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	264	HIS	0	0.007	-0.008	43.459	0.169	0.169	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.026	0.000	47.402	0.031	0.031	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.048	-0.004	45.631	0.073	0.073	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.822	-0.881	43.349	-6.833	-6.833	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.953	0.971	45.704	5.776	5.776	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.027	-0.002	48.593	0.020	0.020	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.048	0.024	43.571	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.879	0.932	43.124	6.644	6.644	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.045	0.031	46.240	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.023	0.010	46.540	0.029	0.029	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.000	-0.012	43.562	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.842	-0.902	45.163	-6.482	-6.482	0.000	0.000	0.000	0.000
275	A	276	SER	0	0.010	-0.010	47.986	0.088	0.088	0.000	0.000	0.000	0.000
276	A	277	PHE	0	0.001	-0.020	45.126	0.033	0.033	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.766	0.869	45.321	6.269	6.269	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.850	-0.909	46.620	-5.993	-5.993	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.895	-0.928	49.090	-5.757	-5.757	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.059	0.031	47.434	0.004	0.004	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.074	-0.032	43.671	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.015	-0.009	38.035	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.018	0.015	40.076	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.871	0.931	33.630	8.182	8.182	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.020	0.025	37.439	0.056	0.056	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.036	-0.014	31.612	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	288	TRP	0	0.009	-0.004	36.188	0.113	0.113	0.000	0.000	0.000	0.000
288	A	289	CYS	0	-0.001	-0.012	34.685	-0.144	-0.144	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.813	0.908	34.195	7.213	7.213	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.021	-0.005	32.181	-0.130	-0.130	0.000	0.000	0.000	0.000
291	A	292	CYS	0	-0.078	-0.023	30.561	-0.272	-0.272	0.000	0.000	0.000	0.000
292	A	293	HIS	0	0.121	0.091	26.193	0.178	0.178	0.000	0.000	0.000	0.000
293	A	294	HIS	0	-0.010	-0.009	27.754	0.061	0.061	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.027	0.000	25.182	0.023	0.023	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.047	0.029	26.279	-0.208	-0.208	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.022	-0.027	28.249	0.154	0.154	0.000	0.000	0.000	0.000
297	A	298	MET	0	0.008	0.005	29.058	0.311	0.311	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.003	-0.015	26.604	-0.091	-0.091	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.851	-0.905	28.835	-9.474	-9.474	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.009	-0.005	32.007	0.270	0.270	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.007	0.010	30.158	0.174	0.174	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.777	-0.886	32.253	-9.010	-9.010	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.031	0.014	34.278	0.222	0.222	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.061	0.038	37.218	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.043	-0.019	40.683	0.149	0.149	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.002	0.000	38.051	-0.185	-0.185	0.000	0.000	0.000	0.000
307	A	308	ILE	0	-0.028	-0.011	40.643	0.181	0.181	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.015	-0.012	40.481	-0.129	-0.129	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.041	0.013	42.402	0.198	0.198	0.000	0.000	0.000	0.000
310	A	311	SER	0	0.021	-0.029	42.933	-0.208	-0.208	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.072	-0.006	44.914	0.144	0.144	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.022	-0.005	47.223	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.031	-0.034	45.439	0.015	0.015	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.001	-0.002	46.935	0.043	0.043	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.029	-0.026	49.361	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.043	0.037	47.175	0.006	0.006	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.020	-0.012	42.127	0.083	0.083	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.010	-0.002	41.357	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	320	PRO	0	0.047	0.014	38.348	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.047	0.025	33.998	-0.139	-0.139	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.006	0.019	36.114	-0.179	-0.179	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.018	0.008	38.245	-0.075	-0.075	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.017	0.012	34.825	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.007	-0.024	33.547	-0.280	-0.280	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.034	-0.013	34.571	-0.110	-0.110	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.004	-0.009	34.756	0.147	0.147	0.000	0.000	0.000	0.000
327	A	328	TYR	0	-0.037	-0.035	26.356	-0.075	-0.075	0.000	0.000	0.000	0.000
328	A	329	ILE	0	0.041	0.012	32.225	-0.101	-0.101	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.915	0.950	33.920	7.296	7.296	0.000	0.000	0.000	0.000
330	A	331	GLY	0	-0.064	-0.024	32.783	0.067	0.067	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.012	0.001	27.843	-0.097	-0.097	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.875	0.959	31.756	8.453	8.453	0.000	0.000	0.000	0.000
333	A	334	PRO	0	0.033	0.028	34.062	0.009	0.009	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.033	-0.031	35.331	0.407	0.407	0.000	0.000	0.000	0.000
335	A	336	ASN	0	-0.016	-0.022	38.025	0.108	0.108	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.820	0.916	35.645	8.283	8.283	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.031	-0.008	41.208	0.147	0.147	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.038	0.004	43.249	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.031	-0.002	44.720	0.160	0.160	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.018	0.002	45.156	-0.145	-0.145	0.000	0.000	0.000	0.000
341	A	342	PHE	0	0.019	0.009	44.150	0.154	0.154	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.031	0.001	47.494	-0.142	-0.142	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.037	-0.018	49.519	0.121	0.121	0.000	0.000	0.000	0.000
344	A	345	PHE	0	-0.008	-0.006	51.115	-0.089	-0.089	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.075	0.051	53.749	0.075	0.075	0.000	0.000	0.000	0.000
346	A	347	TRP	0	-0.012	-0.026	54.581	0.126	0.126	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.024	-0.033	54.277	0.050	0.050	0.000	0.000	0.000	0.000
348	A	349	GLY	0	-0.014	-0.011	53.836	0.031	0.031	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.722	-0.843	51.300	-5.605	-5.605	0.000	0.000	0.000	0.000
350	A	351	SER	0	-0.039	-0.007	47.644	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	352	THR	0	0.016	0.001	48.159	-0.086	-0.086	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.982	0.996	49.784	5.387	5.387	0.000	0.000	0.000	0.000
353	A	354	VAL	0	0.072	0.028	45.758	-0.045	-0.045	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.037	-0.020	43.337	-0.117	-0.117	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.034	0.011	45.453	-0.105	-0.105	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.947	-0.949	47.572	-6.097	-6.097	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.024	-0.022	38.760	-0.137	-0.137	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.037	-0.012	41.747	-0.130	-0.130	0.000	0.000	0.000	0.000
359	A	360	THR	0	0.010	-0.005	43.873	-0.035	-0.035	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.013	-0.004	44.432	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.115	-0.060	38.715	-0.228	-0.228	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.002	0.015	41.230	-0.122	-0.122	0.000	0.000	0.000	0.000
363	A	364	PHE	0	-0.013	-0.010	38.201	-0.048	-0.048	0.000	0.000	0.000	0.000
364	A	365	ASP	-1	-0.825	-0.901	44.073	-6.385	-6.385	0.000	0.000	0.000	0.000
365	A	366	MET	0	-0.033	-0.010	47.155	-0.117	-0.117	0.000	0.000	0.000	0.000
366	A	367	PRO	0	-0.006	0.006	48.903	0.129	0.129	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.015	0.005	51.238	0.126	0.126	0.000	0.000	0.000	0.000
368	A	369	THR	0	-0.001	-0.009	51.804	-0.098	-0.098	0.000	0.000	0.000	0.000
369	A	370	PRO	0	-0.005	-0.004	50.573	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	371	VAL	0	0.019	0.025	51.610	0.106	0.106	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.863	0.928	52.008	5.324	5.324	0.000	0.000	0.000	0.000
372	A	373	VAL	0	0.035	0.018	53.772	0.089	0.089	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.914	0.960	54.960	4.973	4.973	0.000	0.000	0.000	0.000
374	A	375	ASN	0	-0.021	-0.018	54.899	0.002	0.002	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.023	0.020	54.399	-0.110	-0.110	0.000	0.000	0.000	0.000
376	A	377	PRO	0	-0.036	-0.002	52.415	0.078	0.078	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.006	-0.038	55.740	0.039	0.039	0.000	0.000	0.000	0.000
378	A	379	HIS	0	0.043	0.004	57.671	-0.082	-0.082	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.040	0.028	59.110	-0.036	-0.036	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.785	-0.878	55.837	-5.292	-5.292	0.000	0.000	0.000	0.000
381	A	382	TYR	0	-0.009	-0.020	52.554	-0.139	-0.139	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.786	-0.876	55.128	-5.348	-5.348	0.000	0.000	0.000	0.000
383	A	384	GLN	0	-0.033	0.002	56.311	-0.068	-0.068	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.028	-0.015	50.204	-0.070	-0.070	0.000	0.000	0.000	0.000
385	A	386	LYS	1	0.944	0.972	51.985	5.235	5.235	0.000	0.000	0.000	0.000
386	A	387	THR	0	-0.029	-0.030	53.420	-0.035	-0.035	0.000	0.000	0.000	0.000
387	A	388	MET	0	-0.072	-0.014	49.377	-0.044	-0.044	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.039	0.015	49.193	-0.068	-0.068	0.000	0.000	0.000	0.000
389	A	390	GLN	0	-0.037	-0.029	50.111	0.010	0.010	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.065	-0.031	52.709	0.022	0.022	0.000	0.000	0.000	0.000
391	A	392	ILE	0	-0.004	-0.009	46.399	-0.033	-0.033	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.028	0.009	47.904	-0.092	-0.092	0.000	0.000	0.000	0.000
393	A	394	ARG	1	0.832	0.914	48.961	5.600	5.600	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.014	0.012	49.515	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.016	-0.017	42.874	-0.055	-0.055	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.821	0.894	46.820	6.078	6.078	0.000	0.000	0.000	0.000
397	A	398	ALA	0	-0.015	0.000	48.721	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	399	LYS	1	0.912	0.948	44.681	6.682	6.682	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.076	-0.030	42.601	-0.145	-0.145	0.000	0.000	0.000	0.000
400	A	401	ALA	0	-0.087	-0.037	45.859	-0.054	-0.054	0.000	0.000	0.000	0.000
401	A	402	ALA	-1	-0.930	-0.946	46.763	-6.365	-6.365	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)