FMO DATABASE

FMODB ID: 74L2K

Calculation Name: 1V5V-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol | di(hydroxyethyl)ether

Ligand 3-letter code: GOL | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V5V

Chain ID: A

ChEMBL ID:

UniProt ID: O58888

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7394830.872045
FMO2-HF: Nuclear repulsion	7234703.355324
FMO2-HF: Total energy	-160127.516721
FMO2-MP2: Total energy	-160598.314412

3D Structure Molmil

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-122.288	-117.906	0.607	-1.935	-3.053	-0.015

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.906

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	5	VAL	0	0.013	0.013	2.645	-5.173	-2.029	0.557	-1.613	-2.088	-0.017
4	A	6	LYS	1	0.844	0.943	3.263	31.818	32.564	0.053	-0.288	-0.511	0.002
24	A	26	GLY	0	-0.016	-0.022	4.133	-1.134	-0.820	-0.001	-0.028	-0.285	0.000
25	A	27	TRP	0	-0.025	-0.011	5.111	-3.748	-3.728	-0.001	0.000	-0.018	0.000
119	A	121	GLU	-1	-0.840	-0.914	4.680	-35.048	-34.890	-0.001	-0.006	-0.151	0.000
5	A	7	ARG	1	0.821	0.879	6.954	25.410	25.410	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.060	0.033	10.772	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.018	-0.004	13.971	-0.483	-0.483	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.030	0.009	16.642	0.146	0.146	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.039	-0.014	14.280	0.368	0.368	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.787	-0.879	16.691	-16.525	-16.525	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.015	0.010	19.208	0.403	0.403	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.007	-0.003	17.254	0.887	0.887	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.909	0.961	16.543	17.733	17.733	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.913	-0.945	19.733	-11.449	-11.449	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.813	0.901	23.306	12.243	12.243	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.015	0.018	20.558	0.442	0.442	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.785	0.878	22.599	11.971	11.971	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.781	0.901	17.901	15.435	15.435	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.013	0.004	14.685	0.126	0.126	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.849	-0.927	13.870	-16.616	-16.616	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.880	-0.928	7.822	-26.367	-26.367	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.025	0.008	9.740	1.473	1.473	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.067	0.044	7.601	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.871	-0.905	8.206	-25.040	-25.040	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.016	0.003	11.182	0.867	0.867	0.000	0.000	0.000	0.000
28	A	30	PRO	0	-0.004	0.010	13.971	0.156	0.156	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.009	0.000	15.185	0.504	0.504	0.000	0.000	0.000	0.000
30	A	32	TRP	0	-0.027	-0.028	18.954	0.390	0.390	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.039	-0.044	20.866	-0.366	-0.366	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.040	-0.046	24.881	0.058	0.058	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.040	-0.033	26.956	0.109	0.109	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.081	0.048	22.564	0.183	0.183	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.963	0.988	26.239	8.664	8.664	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.836	-0.889	29.994	-8.985	-8.985	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.675	-0.845	24.542	-11.384	-11.384	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.030	0.030	27.790	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.040	-0.033	28.966	0.254	0.254	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.014	0.024	30.583	0.288	0.288	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.023	0.015	27.521	0.200	0.200	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.736	0.857	29.583	9.376	9.376	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.053	-0.050	33.530	0.412	0.412	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.005	0.010	34.788	0.233	0.233	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.011	0.001	31.169	0.022	0.022	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.023	0.000	28.503	0.034	0.034	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.004	0.006	24.541	0.068	0.068	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.022	-0.010	20.845	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.739	-0.842	18.020	-14.976	-14.976	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.043	-0.045	16.825	-0.256	-0.256	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.008	-0.010	15.778	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	54	HIS	0	0.050	0.023	11.134	-0.491	-0.491	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.076	-0.007	11.502	-1.000	-1.000	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.007	-0.009	13.256	-0.586	-0.586	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.821	-0.927	13.846	-14.265	-14.265	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.039	-0.026	13.866	-0.815	-0.815	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.012	0.011	17.607	0.689	0.689	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.026	-0.015	18.848	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.867	0.917	22.685	12.553	12.553	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.044	0.035	26.614	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.821	0.859	29.667	8.723	8.723	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.879	-0.931	29.123	-9.099	-9.099	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.021	0.002	26.139	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.022	0.018	26.686	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.957	0.967	28.915	8.636	8.636	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.010	0.004	20.627	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.036	0.013	22.297	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.016	-0.002	25.148	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.038	-0.013	25.908	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.032	-0.020	21.175	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.038	-0.021	21.566	-0.384	-0.384	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.026	-0.005	23.886	0.243	0.243	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.009	-0.005	26.595	0.659	0.659	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.812	-0.889	28.701	-8.536	-8.536	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.020	-0.023	26.248	0.029	0.029	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.109	-0.083	29.662	0.072	0.072	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.956	0.995	33.217	8.198	8.198	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.016	0.004	29.989	0.202	0.202	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.019	0.026	33.159	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.004	0.027	33.231	-0.198	-0.198	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.047	-0.021	30.113	0.250	0.250	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.023	-0.032	31.005	0.140	0.140	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.039	0.022	27.747	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.084	-0.031	27.360	0.314	0.314	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.004	-0.014	22.742	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.009	-0.012	22.904	0.488	0.488	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.056	0.042	21.483	-0.507	-0.507	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.003	0.010	17.465	0.269	0.269	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.001	0.006	19.354	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.045	-0.027	18.090	0.289	0.289	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.828	-0.921	19.876	-12.849	-12.849	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.740	0.851	20.741	12.509	12.509	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.061	0.027	23.511	0.237	0.237	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.015	0.002	20.028	0.188	0.188	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.010	0.003	18.161	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.806	0.895	14.782	15.093	15.093	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.721	-0.881	14.399	-16.775	-16.775	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.797	-0.828	16.430	-11.283	-11.283	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.034	-0.026	17.567	-0.346	-0.346	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.015	-0.004	20.118	0.650	0.650	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.009	0.001	22.271	-0.324	-0.324	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.033	-0.003	23.919	0.592	0.592	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.032	-0.021	26.555	-0.316	-0.316	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.017	-0.009	26.860	0.152	0.152	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.022	0.008	29.979	0.260	0.260	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.060	-0.044	31.578	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.035	-0.011	31.283	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.881	-0.943	26.154	-11.182	-11.182	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.002	-0.003	25.269	0.341	0.341	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.015	0.010	20.543	-0.382	-0.382	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.035	-0.004	18.480	0.146	0.146	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.045	0.023	18.391	-0.574	-0.574	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.057	-0.026	14.882	0.085	0.085	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.774	-0.898	13.679	-15.304	-15.304	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.068	-0.064	10.364	-1.278	-1.278	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.898	-0.965	8.165	-20.476	-20.476	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.012	0.011	8.556	-1.000	-1.000	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.023	0.004	8.224	-0.356	-0.356	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.791	0.892	8.438	18.400	18.400	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.000	-0.005	9.742	1.044	1.044	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.019	0.016	11.516	0.493	0.493	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.007	0.008	10.315	0.821	0.821	0.000	0.000	0.000	0.000
124	A	126	TRP	0	0.013	0.001	12.420	0.830	0.830	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.044	-0.002	14.966	0.819	0.819	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.024	0.007	15.051	0.956	0.956	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.041	-0.034	13.175	0.344	0.344	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.000	0.026	17.796	0.744	0.744	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.853	0.921	20.352	13.222	13.222	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.956	0.971	17.541	15.755	15.755	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.047	-0.036	21.163	0.405	0.405	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.008	-0.004	23.495	0.486	0.486	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.833	-0.911	23.216	-11.827	-11.827	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.093	-0.031	24.724	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.066	-0.028	27.440	0.338	0.338	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.033	-0.018	29.864	0.494	0.494	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.919	0.964	29.586	8.819	8.819	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.034	0.016	26.150	0.203	0.203	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.858	-0.907	29.455	-9.462	-9.462	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.016	-0.008	23.762	0.126	0.126	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.908	-0.952	23.486	-12.455	-12.455	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.007	-0.016	18.121	0.122	0.122	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.850	-0.915	18.246	-14.221	-14.221	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.031	-0.008	10.861	0.160	0.160	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.878	0.930	15.586	14.143	14.143	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.020	0.030	11.288	0.421	0.421	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.005	0.002	6.654	-0.567	-0.567	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.855	-0.922	12.902	-17.162	-17.162	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.020	-0.013	16.663	0.885	0.885	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.001	0.019	17.086	-0.675	-0.675	0.000	0.000	0.000	0.000
151	A	153	MET	0	0.019	0.008	18.394	0.548	0.548	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.021	-0.015	19.623	-0.214	-0.214	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.014	0.017	22.328	0.387	0.387	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.007	0.001	24.025	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.010	0.000	25.928	0.157	0.157	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.094	0.034	29.132	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.043	-0.006	32.480	0.075	0.075	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.872	0.931	35.565	7.439	7.439	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.011	0.015	31.804	0.019	0.019	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.823	0.868	33.641	7.102	7.102	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.846	-0.922	36.570	-7.149	-7.149	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.004	0.010	32.113	0.061	0.061	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.031	0.013	33.635	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.858	0.932	34.970	7.201	7.201	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.817	-0.889	37.810	-7.353	-7.353	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.053	-0.017	31.933	0.012	0.012	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.004	-0.014	30.413	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.006	0.024	36.462	0.095	0.095	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.064	-0.032	34.102	0.135	0.135	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.721	-0.829	38.436	-7.310	-7.310	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.010	0.001	33.238	0.016	0.016	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.055	-0.046	36.248	-0.244	-0.244	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.940	-0.964	38.702	-6.883	-6.883	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.071	-0.001	32.476	0.036	0.036	0.000	0.000	0.000	0.000
175	A	177	TRP	0	0.014	0.010	33.998	0.095	0.095	0.000	0.000	0.000	0.000
176	A	178	TRP	0	-0.001	-0.006	28.573	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.011	-0.007	26.306	0.040	0.040	0.000	0.000	0.000	0.000
178	A	180	GLN	0	0.016	0.028	29.935	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.000	-0.024	29.101	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.935	0.966	31.150	8.205	8.205	0.000	0.000	0.000	0.000
181	A	183	TRP	0	0.030	0.011	26.967	-0.248	-0.248	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.040	-0.018	31.035	0.334	0.334	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.925	-0.972	32.066	-8.726	-8.726	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.016	0.009	30.845	0.188	0.188	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.812	-0.887	32.621	-8.831	-8.831	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.021	0.020	34.148	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.052	-0.019	27.784	-0.211	-0.211	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.943	0.980	29.346	9.877	9.877	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.031	-0.003	26.884	-0.430	-0.430	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.016	-0.001	25.389	0.443	0.443	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.028	0.017	27.097	-0.227	-0.227	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.035	0.006	26.504	0.152	0.152	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.845	0.925	28.829	8.026	8.026	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.032	-0.043	25.298	0.169	0.169	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.057	0.013	25.535	0.100	0.100	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.030	-0.034	20.064	-0.121	-0.121	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.044	-0.008	24.407	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.053	0.035	27.025	0.208	0.208	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.796	-0.859	29.981	-8.106	-8.106	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.031	0.013	30.985	-0.237	-0.237	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.015	-0.025	29.943	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.015	-0.004	28.895	0.209	0.209	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.846	-0.888	22.663	-11.852	-11.852	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.015	-0.010	24.673	0.356	0.356	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.008	-0.015	20.984	-0.529	-0.529	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.008	-0.002	22.312	0.545	0.545	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.893	-0.930	21.259	-13.245	-13.245	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.810	-0.923	20.588	-11.854	-11.854	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.002	0.020	19.368	-0.678	-0.678	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.021	0.004	12.799	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.002	0.005	15.532	-0.746	-0.746	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.079	-0.083	10.932	-1.319	-1.319	0.000	0.000	0.000	0.000
213	A	215	HIS	0	0.027	0.013	10.412	-3.566	-3.566	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.007	-0.017	7.372	-0.642	-0.642	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.838	-0.874	9.407	-19.089	-19.089	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.919	-0.976	12.883	-19.122	-19.122	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.098	-0.070	14.942	1.287	1.287	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.865	0.920	15.697	18.266	18.266	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.799	0.926	11.170	23.298	23.298	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.005	-0.014	17.201	0.790	0.790	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.945	-0.972	19.486	-12.322	-12.322	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.004	0.018	19.398	0.261	0.261	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.918	-0.968	21.467	-10.220	-10.220	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.935	0.961	24.811	11.653	11.653	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.004	0.001	21.199	0.231	0.231	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.003	-0.004	23.234	0.077	0.077	0.000	0.000	0.000	0.000
227	A	229	HIS	1	0.869	0.923	24.626	9.901	9.901	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.007	-0.013	26.219	0.365	0.365	0.000	0.000	0.000	0.000
229	A	231	TRP	0	0.001	-0.006	22.525	0.151	0.151	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.879	-0.954	26.273	-10.446	-10.446	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.814	0.884	29.117	8.805	8.805	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.001	0.002	27.303	0.326	0.326	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.021	-0.015	26.979	0.256	0.256	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.919	-0.949	31.115	-8.530	-8.530	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.799	-0.882	34.423	-7.666	-7.666	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.050	0.012	33.446	0.225	0.225	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.942	0.975	34.506	8.311	8.311	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.704	0.832	36.339	7.826	7.826	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.082	-0.068	36.268	0.239	0.239	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.030	-0.013	36.426	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.070	-0.006	29.711	-0.120	-0.120	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.845	0.916	29.048	9.081	9.081	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.034	0.041	24.819	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	246	CYS	0	-0.081	-0.040	24.378	0.254	0.254	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.045	0.016	20.429	-0.379	-0.379	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.007	-0.020	14.302	0.537	0.537	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.000	-0.005	18.598	0.120	0.120	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.026	-0.013	20.912	0.388	0.388	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.967	0.996	18.229	13.695	13.695	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.803	-0.889	19.789	-12.553	-12.553	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.020	-0.041	21.721	0.289	0.289	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.065	-0.028	25.236	0.409	0.409	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.795	0.881	20.351	12.831	12.831	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.018	-0.001	22.902	0.318	0.318	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.756	-0.874	26.049	-8.754	-8.754	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.019	-0.001	27.695	0.358	0.358	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.009	-0.009	28.282	0.193	0.193	0.000	0.000	0.000	0.000
258	A	260	TYR	0	-0.045	-0.010	24.186	0.020	0.020	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.032	0.005	21.723	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.010	0.014	15.893	0.048	0.048	0.000	0.000	0.000	0.000
261	A	263	TYR	0	0.015	0.003	12.473	-0.190	-0.190	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.060	0.042	13.798	-0.493	-0.493	0.000	0.000	0.000	0.000
263	A	265	ASN	0	-0.079	-0.049	14.558	-0.225	-0.225	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.752	-0.822	17.867	-11.867	-11.867	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.036	-0.050	19.138	0.089	0.089	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.873	0.926	15.840	13.555	13.555	0.000	0.000	0.000	0.000
267	A	269	GLU	-1	-0.741	-0.836	14.409	-15.440	-15.440	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.025	-0.021	15.536	-0.756	-0.756	0.000	0.000	0.000	0.000
269	A	271	GLN	0	-0.061	-0.030	16.233	0.228	0.228	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.009	0.005	18.835	0.043	0.043	0.000	0.000	0.000	0.000
271	A	273	LEU	0	0.015	0.003	21.534	0.186	0.186	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.047	-0.035	24.032	0.183	0.183	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.025	0.017	25.378	0.525	0.525	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.787	-0.850	26.476	-9.356	-9.356	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.040	-0.015	26.699	0.095	0.095	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.760	-0.859	19.884	-13.077	-13.077	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.853	-0.905	21.988	-10.272	-10.272	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.014	-0.013	20.052	-0.546	-0.546	0.000	0.000	0.000	0.000
279	A	281	THR	0	0.015	-0.030	21.564	-0.235	-0.235	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.049	0.016	24.038	0.083	0.083	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.055	-0.014	25.924	0.216	0.216	0.000	0.000	0.000	0.000
282	A	284	GLN	0	-0.037	-0.022	25.334	-0.094	-0.094	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.016	-0.006	24.046	0.088	0.088	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.064	-0.024	26.086	0.159	0.159	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.033	0.009	23.536	0.144	0.144	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.786	-0.874	27.840	-8.317	-8.317	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.027	-0.014	27.785	0.116	0.116	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.010	0.016	26.674	0.082	0.082	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.032	-0.005	28.035	-0.291	-0.291	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.001	0.001	30.152	0.307	0.307	0.000	0.000	0.000	0.000
291	A	293	TRP	0	-0.002	-0.032	31.799	-0.148	-0.148	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.930	-0.955	34.416	-7.412	-7.412	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.758	0.904	28.096	9.722	9.722	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.850	-0.917	31.382	-9.031	-9.031	0.000	0.000	0.000	0.000
295	A	297	PHE	0	-0.005	-0.015	26.502	-0.070	-0.070	0.000	0.000	0.000	0.000
296	A	298	ILE	0	0.021	0.011	21.984	0.092	0.092	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.039	0.020	24.930	-0.130	-0.130	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.830	0.925	25.777	8.518	8.518	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.860	-0.945	29.224	-8.645	-8.645	0.000	0.000	0.000	0.000
300	A	302	ALA	0	-0.047	-0.018	26.942	0.195	0.195	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.010	-0.002	26.221	0.119	0.119	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.028	-0.008	29.971	0.231	0.231	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.919	0.951	30.663	9.127	9.127	0.000	0.000	0.000	0.000
304	A	306	GLN	0	0.027	0.042	27.264	0.098	0.098	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.805	0.884	32.170	8.206	8.206	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.969	-0.975	35.269	-7.524	-7.524	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.804	0.868	31.751	8.760	8.760	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.007	0.028	35.120	0.072	0.072	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.004	-0.019	30.272	-0.154	-0.154	0.000	0.000	0.000	0.000
310	A	312	GLY	0	0.014	0.030	30.015	-0.311	-0.311	0.000	0.000	0.000	0.000
311	A	313	ARG	1	0.820	0.887	24.456	10.799	10.799	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.880	0.926	29.056	8.218	8.218	0.000	0.000	0.000	0.000
313	A	315	LEU	0	-0.015	0.013	23.993	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.036	-0.007	28.118	0.334	0.334	0.000	0.000	0.000	0.000
315	A	317	HIS	0	0.018	0.010	28.066	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	318	PHE	0	-0.015	-0.014	28.264	0.322	0.322	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.965	0.991	31.507	7.381	7.381	0.000	0.000	0.000	0.000
318	A	320	MET	0	-0.055	-0.015	32.267	0.051	0.051	0.000	0.000	0.000	0.000
319	A	321	ILE	0	-0.054	-0.016	35.002	0.147	0.147	0.000	0.000	0.000	0.000
320	A	322	ASP	-1	-0.839	-0.909	37.463	-7.481	-7.481	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.917	0.944	35.926	7.460	7.460	0.000	0.000	0.000	0.000
322	A	324	GLY	0	0.034	0.001	32.418	0.018	0.018	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.036	-0.014	26.479	0.102	0.102	0.000	0.000	0.000	0.000
324	A	326	PRO	0	0.027	0.027	27.610	-0.166	-0.166	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.915	0.945	19.611	12.836	12.836	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.823	-0.920	17.610	-14.322	-14.322	0.000	0.000	0.000	0.000
327	A	329	GLY	0	0.013	0.013	21.756	-0.253	-0.253	0.000	0.000	0.000	0.000
328	A	330	TYR	0	-0.093	-0.045	22.914	0.446	0.446	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.925	0.961	26.455	10.235	10.235	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.021	0.004	29.065	0.166	0.166	0.000	0.000	0.000	0.000
331	A	333	TYR	0	-0.057	-0.052	31.613	0.028	0.028	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.071	0.029	35.219	0.043	0.043	0.000	0.000	0.000	0.000
333	A	335	ASN	0	-0.015	-0.011	38.404	0.105	0.105	0.000	0.000	0.000	0.000
334	A	336	GLY	0	0.013	0.016	39.851	0.121	0.121	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.839	-0.895	36.928	-7.826	-7.826	0.000	0.000	0.000	0.000
336	A	338	MET	0	-0.040	-0.022	31.193	-0.184	-0.184	0.000	0.000	0.000	0.000
337	A	339	ILE	0	-0.018	-0.015	32.784	0.029	0.029	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.051	0.031	29.264	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.944	-0.967	24.720	-10.667	-10.667	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.059	-0.031	24.331	0.077	0.077	0.000	0.000	0.000	0.000
341	A	343	THR	0	-0.017	-0.036	21.497	-0.176	-0.176	0.000	0.000	0.000	0.000
342	A	344	SER	0	0.026	-0.008	20.742	-0.811	-0.811	0.000	0.000	0.000	0.000
343	A	345	GLY	0	-0.036	-0.020	22.613	0.544	0.544	0.000	0.000	0.000	0.000
344	A	346	THR	0	-0.001	0.003	23.667	-0.383	-0.383	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.026	-0.007	25.786	0.368	0.368	0.000	0.000	0.000	0.000
346	A	348	SER	0	-0.002	-0.014	28.496	-0.077	-0.077	0.000	0.000	0.000	0.000
347	A	349	PRO	0	-0.034	-0.035	28.924	0.281	0.281	0.000	0.000	0.000	0.000
348	A	350	LEU	0	-0.042	-0.001	31.852	0.231	0.231	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.025	-0.019	34.300	0.225	0.225	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.078	-0.030	34.301	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	353	VAL	0	0.010	0.007	34.091	0.086	0.086	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.005	-0.004	30.324	-0.229	-0.229	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.029	-0.015	28.217	0.352	0.352	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.032	-0.001	26.787	-0.398	-0.398	0.000	0.000	0.000	0.000
355	A	357	ILE	0	-0.003	0.019	24.472	0.415	0.415	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.019	0.013	25.705	-0.329	-0.329	0.000	0.000	0.000	0.000
357	A	359	PHE	0	0.019	0.018	24.220	0.198	0.198	0.000	0.000	0.000	0.000
358	A	360	VAL	0	-0.003	-0.008	26.791	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	361	LYS	1	0.896	0.935	30.266	8.104	8.104	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.851	-0.918	32.845	-7.772	-7.772	0.000	0.000	0.000	0.000
361	A	363	GLU	-1	-0.861	-0.929	34.039	-7.816	-7.816	0.000	0.000	0.000	0.000
362	A	364	TYR	0	-0.010	-0.027	34.979	0.280	0.280	0.000	0.000	0.000	0.000
363	A	365	ALA	0	-0.029	0.000	32.646	-0.057	-0.057	0.000	0.000	0.000	0.000
364	A	366	LYS	1	0.862	0.924	34.283	7.419	7.419	0.000	0.000	0.000	0.000
365	A	367	PRO	0	0.005	0.019	37.266	-0.075	-0.075	0.000	0.000	0.000	0.000
366	A	368	GLY	0	-0.025	-0.018	38.352	0.160	0.160	0.000	0.000	0.000	0.000
367	A	369	ILE	0	-0.020	0.001	38.154	0.181	0.181	0.000	0.000	0.000	0.000
368	A	370	GLU	-1	-0.883	-0.938	38.684	-6.999	-6.999	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.027	-0.012	33.565	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	372	GLU	-1	-0.891	-0.947	36.192	-7.680	-7.680	0.000	0.000	0.000	0.000
371	A	373	VAL	0	0.006	-0.001	29.854	-0.205	-0.205	0.000	0.000	0.000	0.000
372	A	374	GLU	-1	-0.847	-0.907	30.521	-9.405	-9.405	0.000	0.000	0.000	0.000
373	A	375	ILE	0	-0.011	0.000	29.555	-0.393	-0.393	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.920	0.944	27.744	10.566	10.566	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.051	0.032	30.420	0.156	0.156	0.000	0.000	0.000	0.000
376	A	378	GLN	0	-0.060	-0.027	33.262	0.508	0.508	0.000	0.000	0.000	0.000
377	A	379	ARG	1	0.905	0.957	34.361	7.967	7.967	0.000	0.000	0.000	0.000
378	A	380	LYS	1	0.849	0.939	34.452	8.294	8.294	0.000	0.000	0.000	0.000
379	A	381	LYS	1	0.931	0.956	35.948	6.880	6.880	0.000	0.000	0.000	0.000
380	A	382	ALA	0	0.014	-0.010	34.640	-0.114	-0.114	0.000	0.000	0.000	0.000
381	A	383	VAL	0	-0.006	0.000	36.339	0.198	0.198	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.032	0.003	34.218	-0.145	-0.145	0.000	0.000	0.000	0.000
383	A	385	VAL	0	-0.061	-0.034	33.921	0.269	0.269	0.000	0.000	0.000	0.000
384	A	386	THR	0	0.012	0.000	34.872	-0.083	-0.083	0.000	0.000	0.000	0.000
385	A	387	PRO	0	-0.025	0.022	31.227	0.092	0.092	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.006	-0.001	32.491	0.107	0.107	0.000	0.000	0.000	0.000
387	A	389	PHE	0	-0.027	-0.034	29.749	0.233	0.233	0.000	0.000	0.000	0.000
388	A	390	TYR	0	-0.044	-0.013	31.495	0.072	0.072	0.000	0.000	0.000	0.000
389	A	391	ASP	-1	-0.789	-0.885	36.194	-6.895	-6.895	0.000	0.000	0.000	0.000
390	A	392	PRO	0	0.011	-0.003	37.450	-0.040	-0.040	0.000	0.000	0.000	0.000
391	A	393	LYS	1	0.898	0.948	38.689	6.682	6.682	0.000	0.000	0.000	0.000
392	A	394	LYS	1	0.913	0.972	40.211	7.204	7.204	0.000	0.000	0.000	0.000
393	A	395	TYR	0	-0.075	-0.057	35.243	0.016	0.016	0.000	0.000	0.000	0.000
394	A	396	GLY	0	0.066	0.018	33.777	0.061	0.061	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.060	-0.037	33.126	0.200	0.200	0.000	0.000	0.000	0.000
396	A	398	PHE	0	-0.052	-0.030	35.724	0.092	0.092	0.000	0.000	0.000	0.000
397	A	399	ARG	1	0.745	0.883	35.449	7.969	7.969	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.938	-0.981	40.626	-6.364	-6.364	0.000	0.000	0.000	0.000
399	A	401	THR	-1	-1.000	-0.995	43.552	-6.346	-6.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)