FMO DATABASE

FMODB ID: KKLG3

Calculation Name: 1QS0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: thiamine diphosphate | 2-oxo-4-methylpentanoic acid | magnesium ion

Ligand 3-letter code: TPP | COI | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QS0

Chain ID: A

ChEMBL ID:

UniProt ID: P09060

Base Structure: X-ray

Registration Date: 2025-10-03

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7015641.487047
FMO2-HF: Nuclear repulsion	6856616.449223
FMO2-HF: Total energy	-159025.037824
FMO2-MP2: Total energy	-159485.957699

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:2:ASN)

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

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.
-39.754	-37.279	0.039	-1.145	-1.369	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.887

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	TYR	0	0.004	0.013	3.759	5.329	6.714	-0.003	-0.486	-0.896	-0.001
4	A	5	ALA	0	0.006	0.009	3.308	-16.752	-15.724	0.043	-0.658	-0.413	-0.005
5	A	6	PRO	0	-0.011	-0.021	5.232	2.712	2.774	-0.001	-0.001	-0.060	0.000
6	A	7	LEU	0	0.020	0.019	7.697	2.034	2.034	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.893	0.951	11.091	18.326	18.326	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.013	0.006	13.869	0.314	0.314	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.047	-0.046	17.538	-0.873	-0.873	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.019	-0.001	20.113	0.265	0.265	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.016	0.009	23.650	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.840	-0.910	26.280	-11.082	-11.082	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.060	-0.019	28.630	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.002	-0.018	31.058	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.016	0.028	32.452	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.841	0.900	29.916	9.969	9.969	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.019	0.002	35.223	0.138	0.138	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.021	-0.006	37.200	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	20	CYS	0	-0.078	-0.020	34.927	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.021	-0.007	37.023	0.250	0.250	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.013	-0.041	36.123	-0.327	-0.327	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.849	-0.888	33.955	-8.893	-8.893	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.019	-0.017	35.415	-0.210	-0.210	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.007	-0.022	34.484	0.143	0.143	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.086	-0.059	32.778	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.061	-0.016	34.141	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.912	0.949	31.712	9.701	9.701	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.006	0.010	38.021	0.164	0.164	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.022	-0.030	41.634	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.880	-0.934	44.397	-6.842	-6.842	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.036	-0.017	47.798	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.025	-0.021	51.127	0.054	0.054	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.007	0.013	45.613	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.006	0.012	47.236	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.916	0.947	45.758	7.062	7.062	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.888	0.947	50.411	5.549	5.549	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.026	-0.008	49.731	0.075	0.075	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.065	0.043	52.628	0.082	0.082	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.005	-0.008	53.626	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.927	-0.979	54.005	-5.927	-5.927	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.041	0.000	49.007	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.829	-0.911	47.412	-6.640	-6.640	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.042	-0.036	44.148	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.000	0.000	42.269	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.851	-0.921	42.698	-7.151	-7.151	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.062	-0.031	43.010	0.134	0.134	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.000	0.008	39.256	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.859	-0.930	40.239	-7.866	-7.866	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.019	-0.006	41.519	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.044	-0.028	39.792	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.005	-0.011	33.592	-0.324	-0.324	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.050	-0.005	38.858	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.009	-0.007	41.739	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.000	-0.002	44.474	0.112	0.112	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.811	0.885	47.889	6.512	6.512	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.022	0.001	50.062	0.029	0.029	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.010	-0.006	53.845	0.072	0.072	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.722	-0.861	52.615	-5.929	-5.929	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.841	-0.914	50.001	-6.442	-6.442	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.069	-0.031	53.681	0.036	0.036	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.031	0.022	56.701	0.129	0.129	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.865	-0.917	57.816	-5.237	-5.237	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.026	-0.020	57.036	-0.118	-0.118	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.020	-0.009	54.384	0.101	0.101	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.040	0.015	54.696	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.013	0.003	53.992	0.085	0.085	0.000	0.000	0.000	0.000
67	A	68	TRP	0	-0.029	-0.037	50.979	0.105	0.105	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.004	0.004	55.692	0.029	0.029	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.921	-0.944	58.684	-5.339	-5.339	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.903	-0.942	60.988	-5.060	-5.060	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.032	0.021	59.298	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.764	-0.883	63.294	-4.714	-4.714	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.008	-0.013	65.367	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.040	-0.022	66.835	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.054	0.034	62.624	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.004	0.005	60.626	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.807	0.876	63.443	4.581	4.581	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.073	-0.020	65.373	0.029	0.029	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.067	0.017	61.284	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.016	0.003	60.921	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.915	0.950	62.435	4.696	4.696	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.034	0.024	61.045	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.021	0.018	57.040	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.001	0.002	59.276	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.891	0.954	61.727	4.914	4.914	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.022	-0.032	56.405	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.760	0.814	54.208	5.826	5.826	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.004	0.025	58.226	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.046	0.014	59.375	0.018	0.018	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.731	-0.831	54.901	-5.887	-5.887	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.073	-0.045	57.161	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.829	0.896	58.640	4.916	4.916	0.000	0.000	0.000	0.000
93	A	94	MET	0	0.011	0.021	58.391	0.057	0.057	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.019	0.009	54.575	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.060	-0.024	57.344	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.021	0.003	60.499	0.031	0.031	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.047	-0.018	54.643	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.961	0.974	53.925	5.769	5.769	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.074	-0.039	58.631	0.055	0.055	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.930	0.962	58.588	5.499	5.499	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.856	0.926	61.336	4.840	4.840	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.035	0.024	58.905	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.000	0.017	56.673	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.037	-0.002	49.161	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.041	-0.013	53.598	0.104	0.104	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.009	0.007	46.956	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.003	0.008	51.166	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.033	-0.029	50.252	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.013	-0.013	50.665	0.016	0.016	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.010	-0.004	49.573	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.784	-0.898	47.123	-6.926	-6.926	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.754	-0.848	50.345	-5.979	-5.979	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.036	0.003	53.048	0.107	0.107	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.010	0.018	48.095	0.059	0.059	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.030	0.010	52.350	0.029	0.029	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.032	-0.033	54.317	0.095	0.095	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.056	0.007	56.305	0.105	0.105	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.033	0.018	51.798	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.048	-0.028	56.192	0.068	0.068	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.016	-0.011	59.091	0.087	0.087	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.030	-0.002	57.857	0.067	0.067	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.070	-0.023	56.395	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.015	-0.003	60.884	0.142	0.142	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.802	0.865	62.617	4.802	4.802	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.019	-0.020	63.737	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.704	-0.800	59.175	-5.358	-5.358	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.026	0.010	57.283	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	CYS	0	0.001	0.001	55.295	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.011	-0.013	51.674	0.082	0.082	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.003	0.007	51.122	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.007	-0.029	46.566	-0.072	-0.072	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.030	-0.010	44.350	0.092	0.092	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.807	0.918	46.314	6.872	6.872	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.074	0.058	48.853	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.045	0.004	53.322	0.045	0.045	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.010	0.004	54.811	0.110	0.110	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.005	-0.006	54.233	0.091	0.091	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.022	-0.003	58.293	0.105	0.105	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.056	-0.014	60.340	0.146	0.146	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.016	0.006	60.563	0.087	0.087	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.752	0.887	60.085	5.434	5.434	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.905	-0.947	64.212	-4.693	-4.693	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.016	0.012	63.326	0.060	0.060	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.005	0.000	65.965	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.040	0.007	64.977	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.040	0.029	66.348	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.883	-0.941	67.084	-4.728	-4.728	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.037	-0.014	60.367	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.004	-0.010	62.709	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.032	-0.017	64.276	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.034	-0.025	58.267	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.083	-0.040	58.241	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.077	-0.038	61.046	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.019	0.009	61.771	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.019	0.017	64.089	0.021	0.021	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.885	-0.953	67.893	-4.433	-4.433	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.890	0.937	69.994	4.421	4.421	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.789	-0.896	63.372	-5.169	-5.169	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.008	0.000	64.387	0.028	0.028	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.059	-0.038	59.619	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.851	0.920	63.163	4.691	4.691	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.053	0.030	62.849	0.014	0.014	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.697	0.839	60.595	4.983	4.983	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.001	0.005	55.032	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.012	0.017	51.771	0.058	0.058	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.029	0.017	55.952	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.004	-0.010	51.650	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.071	-0.011	51.085	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.036	0.007	55.239	0.044	0.044	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.032	0.009	57.208	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.023	0.015	59.780	0.090	0.090	0.000	0.000	0.000	0.000
172	A	173	ARG	1	1.004	0.998	62.122	5.102	5.102	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.828	-0.902	63.039	-4.859	-4.859	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.020	0.022	63.022	0.047	0.047	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.015	0.017	61.750	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.019	-0.020	56.022	-0.112	-0.112	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.031	-0.008	53.750	0.099	0.099	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.061	-0.027	55.615	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.025	0.001	51.421	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.018	0.007	49.862	0.072	0.072	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.053	0.019	48.534	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.089	-0.043	45.450	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.065	0.022	40.935	0.091	0.091	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.040	0.026	41.939	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.005	0.011	44.034	0.151	0.151	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.028	-0.025	45.997	0.055	0.055	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.021	-0.023	43.700	0.111	0.111	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.031	0.016	44.754	0.055	0.055	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.031	-0.018	47.506	0.200	0.200	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.018	0.014	50.343	0.136	0.136	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.014	0.009	47.473	0.120	0.120	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.027	0.015	50.881	0.092	0.092	0.000	0.000	0.000	0.000
193	A	194	TRP	0	-0.039	-0.023	52.945	0.133	0.133	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.036	0.013	53.581	0.123	0.123	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.022	-0.003	51.473	0.036	0.036	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.022	-0.011	55.394	0.099	0.099	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.058	-0.044	58.550	0.145	0.145	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.055	0.020	57.430	0.095	0.095	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.044	-0.019	56.587	0.080	0.080	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.872	0.931	60.556	5.078	5.078	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.003	0.016	62.808	0.092	0.092	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.836	-0.881	62.987	-4.940	-4.940	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.006	-0.016	62.708	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.782	0.890	61.682	4.967	4.967	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.003	0.017	56.204	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.021	-0.004	53.723	0.054	0.054	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.024	-0.021	53.090	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.036	0.018	48.787	0.041	0.041	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.003	0.000	48.208	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.022	0.000	41.673	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.048	0.036	42.897	0.061	0.061	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.771	-0.902	37.748	-8.304	-8.304	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.007	-0.002	36.499	-0.169	-0.169	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.050	-0.019	37.168	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.054	-0.051	37.102	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.011	-0.003	33.549	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.881	-0.920	35.085	-8.520	-8.520	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.027	-0.027	37.399	0.120	0.120	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.837	-0.941	38.269	-7.364	-7.364	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.016	-0.007	37.920	0.174	0.174	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.049	0.020	36.508	0.037	0.037	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.011	0.007	39.001	0.070	0.070	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.002	0.002	41.909	0.157	0.157	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.003	-0.004	39.140	0.166	0.166	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.004	-0.014	40.427	0.060	0.060	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.033	-0.029	42.657	0.141	0.141	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.009	0.002	46.146	0.157	0.157	0.000	0.000	0.000	0.000
228	A	229	HIS	0	0.013	0.015	42.821	0.251	0.251	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.037	-0.013	44.484	0.128	0.128	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.043	-0.034	47.142	0.152	0.152	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.928	0.986	49.361	6.534	6.534	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.026	0.024	50.628	0.131	0.131	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.018	0.006	51.970	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.038	-0.035	50.119	0.077	0.077	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.028	0.020	50.555	-0.087	-0.087	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.025	-0.012	45.355	0.019	0.019	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.019	0.010	46.745	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.028	0.003	40.541	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.018	-0.013	43.994	0.036	0.036	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.023	-0.023	38.154	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.008	-0.022	41.683	-0.098	-0.098	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.023	0.014	38.287	-0.197	-0.197	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.031	0.019	35.805	-0.309	-0.309	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.063	0.044	37.434	0.251	0.251	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.014	-0.021	38.129	-0.174	-0.174	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.028	0.013	36.692	0.063	0.063	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.025	-0.002	32.778	-0.302	-0.302	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.050	0.025	31.545	0.193	0.193	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.036	0.010	33.135	-0.345	-0.345	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.015	0.002	29.571	-0.115	-0.115	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.005	-0.011	28.716	-0.298	-0.298	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.043	-0.009	30.189	-0.121	-0.121	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.010	0.005	29.177	0.095	0.095	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.036	0.029	30.239	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.860	-0.921	24.949	-12.398	-12.398	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.006	-0.010	26.973	-0.120	-0.120	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.051	0.004	29.652	0.227	0.227	0.000	0.000	0.000	0.000
258	A	259	THR	0	0.012	-0.002	32.297	0.112	0.112	0.000	0.000	0.000	0.000
259	A	260	PHE	0	-0.031	-0.012	35.200	-0.106	-0.106	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.018	0.007	37.881	0.048	0.048	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.036	0.012	36.915	0.084	0.084	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.834	0.886	31.665	9.627	9.627	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.034	0.014	37.197	0.020	0.020	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.001	0.010	38.774	0.072	0.072	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.031	-0.009	36.453	0.022	0.022	0.000	0.000	0.000	0.000
266	A	267	CYS	0	-0.066	-0.028	37.367	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.009	0.005	39.966	0.184	0.184	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.043	-0.023	42.724	0.235	0.235	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.032	0.031	43.968	-0.142	-0.142	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.027	-0.036	42.846	0.027	0.027	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.005	0.007	44.812	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.813	0.899	38.912	8.021	8.021	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.018	0.002	44.153	0.072	0.072	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.694	-0.846	46.210	-6.714	-6.714	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.011	-0.010	47.069	0.151	0.151	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.035	-0.021	48.372	0.055	0.055	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.724	-0.855	50.589	-5.928	-5.928	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.027	0.016	52.966	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.003	0.014	55.862	0.053	0.053	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.008	0.005	51.439	0.018	0.018	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.025	-0.006	51.445	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.016	0.006	53.460	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.014	0.010	55.408	0.022	0.022	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.010	0.001	50.979	0.008	0.008	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.004	-0.017	53.111	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.813	0.894	54.464	5.358	5.358	0.000	0.000	0.000	0.000
287	A	288	TRP	0	-0.059	-0.027	49.974	0.027	0.027	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.041	0.014	51.839	0.004	0.004	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.004	-0.005	53.662	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.838	-0.896	56.931	-5.230	-5.230	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.807	0.897	50.849	6.412	6.412	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.020	0.003	54.150	0.017	0.017	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.768	0.836	55.559	5.375	5.375	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.807	0.886	58.596	5.284	5.284	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.003	0.009	57.144	0.026	0.026	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.015	-0.003	54.411	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.010	-0.006	51.392	-0.149	-0.149	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.021	0.003	47.942	0.070	0.070	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.022	-0.021	48.385	0.030	0.030	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.052	0.003	41.293	0.028	0.028	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.003	-0.003	45.857	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.771	-0.869	39.510	-8.315	-8.315	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.008	-0.022	43.605	0.061	0.061	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.021	-0.010	41.467	-0.116	-0.116	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.001	-0.014	43.590	0.173	0.173	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.051	-0.073	40.778	-0.174	-0.174	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.774	0.898	41.448	7.650	7.650	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.043	0.025	44.972	-0.100	-0.100	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.000	0.005	47.120	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.000	-0.012	45.814	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	312	HIS	0	-0.004	0.000	43.430	0.068	0.068	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.006	-0.008	45.559	0.119	0.119	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.008	-0.022	48.601	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.033	-0.013	47.882	0.087	0.087	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.834	-0.890	42.904	-7.587	-7.587	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.895	-0.958	43.810	-6.970	-6.970	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.021	-0.008	41.917	-0.174	-0.174	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.029	0.026	41.004	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.888	0.946	39.212	7.442	7.442	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.060	-0.019	36.219	-0.268	-0.268	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.840	0.935	36.071	7.231	7.231	0.000	0.000	0.000	0.000
322	A	323	PRO	0	-0.008	0.013	37.856	0.144	0.144	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.008	0.003	40.803	0.080	0.080	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.891	-0.954	43.508	-7.228	-7.228	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.757	-0.816	40.332	-7.951	-7.951	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.044	0.009	43.266	0.026	0.026	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.033	-0.024	45.865	0.046	0.046	0.000	0.000	0.000	0.000
328	A	329	HIS	1	0.815	0.905	42.789	7.333	7.333	0.000	0.000	0.000	0.000
329	A	330	PHE	0	0.016	0.028	41.845	-0.126	-0.126	0.000	0.000	0.000	0.000
330	A	331	PRO	0	0.005	-0.007	41.818	0.179	0.179	0.000	0.000	0.000	0.000
331	A	332	LEU	0	-0.011	0.022	44.652	0.089	0.089	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.021	0.017	47.446	0.166	0.166	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.771	-0.858	49.500	-5.969	-5.969	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.033	0.020	51.414	0.085	0.085	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.019	-0.014	54.043	0.115	0.115	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.006	0.004	55.290	0.107	0.107	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.823	0.888	49.848	6.417	6.417	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.003	0.002	56.206	0.068	0.068	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.812	0.891	58.871	5.194	5.194	0.000	0.000	0.000	0.000
340	A	341	GLN	0	-0.030	-0.015	57.061	0.046	0.046	0.000	0.000	0.000	0.000
341	A	342	HIS	0	-0.001	-0.012	59.163	0.105	0.105	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.024	-0.012	61.121	0.087	0.087	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.026	-0.013	64.051	0.097	0.097	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.798	0.905	60.934	5.373	5.373	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.046	-0.013	63.837	0.070	0.070	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.008	0.002	66.631	0.060	0.060	0.000	0.000	0.000	0.000
347	A	348	HIS	1	0.834	0.904	67.478	4.738	4.738	0.000	0.000	0.000	0.000
348	A	349	TRP	0	0.056	0.018	65.189	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.050	0.015	68.273	0.031	0.031	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.763	-0.868	65.176	-5.032	-5.032	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.884	-0.950	68.643	-4.516	-4.516	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.769	-0.862	69.859	-4.564	-4.564	0.000	0.000	0.000	0.000
353	A	354	HIS	0	0.017	0.040	62.027	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.017	-0.017	66.044	-0.110	-0.110	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.008	0.007	68.725	0.008	0.008	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.008	-0.026	66.712	0.014	0.014	0.000	0.000	0.000	0.000
357	A	358	THR	0	-0.044	-0.035	64.705	-0.063	-0.063	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.012	-0.011	66.856	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.944	-0.965	69.850	-4.538	-4.538	0.000	0.000	0.000	0.000
360	A	361	PHE	0	0.040	0.012	65.513	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.813	-0.898	64.537	-5.012	-5.012	0.000	0.000	0.000	0.000
362	A	363	ALA	0	-0.045	-0.014	67.861	0.014	0.014	0.000	0.000	0.000	0.000
363	A	364	ALA	0	0.031	0.006	69.320	0.021	0.021	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.002	-0.004	64.214	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.048	-0.023	67.537	0.004	0.004	0.000	0.000	0.000	0.000
366	A	367	ALA	0	-0.026	-0.001	69.531	0.033	0.033	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.082	0.037	68.619	0.014	0.014	0.000	0.000	0.000	0.000
368	A	369	GLN	0	-0.066	-0.037	65.679	-0.035	-0.035	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.902	0.949	68.631	4.445	4.445	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.911	-0.971	72.110	-4.392	-4.392	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.010	-0.006	68.145	0.026	0.026	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.788	-0.889	67.761	-4.749	-4.749	0.000	0.000	0.000	0.000
373	A	374	GLN	0	-0.094	-0.036	70.563	0.083	0.083	0.000	0.000	0.000	0.000
374	A	375	TYR	0	-0.028	-0.010	71.168	0.072	0.072	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.050	0.020	70.114	-0.036	-0.036	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.082	-0.048	66.047	-0.030	-0.030	0.000	0.000	0.000	0.000
377	A	378	LEU	0	0.024	0.015	60.059	0.008	0.008	0.000	0.000	0.000	0.000
378	A	379	ALA	0	-0.042	-0.015	64.711	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ASN	0	-0.072	-0.031	67.380	0.025	0.025	0.000	0.000	0.000	0.000
380	A	381	GLY	0	0.020	0.008	68.941	-0.046	-0.046	0.000	0.000	0.000	0.000
381	A	382	HIS	0	-0.009	0.016	70.458	-0.043	-0.043	0.000	0.000	0.000	0.000
382	A	383	ILE	0	0.026	0.016	65.833	-0.051	-0.051	0.000	0.000	0.000	0.000
383	A	384	PRO	0	-0.016	-0.011	66.540	0.078	0.078	0.000	0.000	0.000	0.000
384	A	385	SER	0	0.011	0.008	68.593	-0.042	-0.042	0.000	0.000	0.000	0.000
385	A	386	ALA	0	0.085	0.042	67.568	-0.051	-0.051	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.002	-0.009	67.935	-0.042	-0.042	0.000	0.000	0.000	0.000
387	A	388	SER	0	-0.012	-0.007	68.399	-0.038	-0.038	0.000	0.000	0.000	0.000
388	A	389	MET	0	0.036	0.016	62.538	-0.064	-0.064	0.000	0.000	0.000	0.000
389	A	390	PHE	0	-0.010	-0.007	63.793	-0.079	-0.079	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.920	-0.959	65.932	-4.618	-4.618	0.000	0.000	0.000	0.000
391	A	392	ASP	-1	-0.841	-0.914	64.274	-4.965	-4.965	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.028	-0.001	60.159	-0.062	-0.062	0.000	0.000	0.000	0.000
393	A	394	TYR	0	-0.006	-0.012	60.090	-0.065	-0.065	0.000	0.000	0.000	0.000
394	A	395	LYS	1	0.857	0.931	64.090	4.682	4.682	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.856	-0.924	66.814	-4.481	-4.481	0.000	0.000	0.000	0.000
396	A	397	MET	0	-0.019	-0.003	67.831	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	398	PRO	0	0.020	0.005	65.041	0.082	0.082	0.000	0.000	0.000	0.000
398	A	399	ASP	-1	-0.843	-0.918	68.240	-4.553	-4.553	0.000	0.000	0.000	0.000
399	A	400	HIS	0	0.055	0.024	62.142	0.105	0.105	0.000	0.000	0.000	0.000
400	A	401	LEU	0	0.050	0.025	62.856	0.009	0.009	0.000	0.000	0.000	0.000
401	A	402	ARG	1	0.880	0.938	66.834	4.479	4.479	0.000	0.000	0.000	0.000
402	A	403	ARG	1	0.864	0.928	68.884	4.623	4.623	0.000	0.000	0.000	0.000
403	A	404	GLN	0	0.044	0.008	62.386	0.021	0.021	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.915	0.976	67.810	4.511	4.511	0.000	0.000	0.000	0.000
405	A	406	GLN	0	-0.057	-0.028	69.995	0.052	0.052	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-1.028	-1.012	67.629	-4.750	-4.750	0.000	0.000	0.000	0.000
407	A	408	LEU	-1	-0.952	-0.961	67.614	-4.570	-4.570	0.000	0.000	0.000	0.000

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