FMO DATABASE

FMODB ID: R46M8

Calculation Name: 1A8D-A-Xray549

Preferred Name: Tetanus toxin

Target Type: SINGLE PROTEIN

Ligand Name: gold ion

Ligand 3-letter code: AU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A8D

Chain ID: A

ChEMBL ID: CHEMBL2036

UniProt ID: P04958

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	451
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8612978.916383
FMO2-HF: Nuclear repulsion	8432573.081262
FMO2-HF: Total energy	-180405.835122
FMO2-MP2: Total energy	-180937.029258

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-75.037	-74.914	6.654	-2.399	-4.379	-0.054

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.925

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASN	0	0.108	0.037	2.250	-17.242	-17.252	6.656	-2.352	-4.294	-0.054
4	A	4	LEU	0	0.010	0.018	4.923	1.721	1.725	-0.001	-0.010	0.007	0.000
178	A	178	LEU	0	-0.092	-0.053	3.841	-3.171	-3.042	-0.001	-0.037	-0.092	0.000
5	A	5	ASP	-1	-0.757	-0.863	8.312	-22.789	-22.789	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.086	-0.022	10.307	-1.173	-1.173	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.022	-0.010	10.150	-1.243	-1.243	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.019	0.007	12.857	1.500	1.500	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.933	-0.961	13.964	-17.190	-17.190	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.018	-0.031	15.018	-0.254	-0.254	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.918	-0.960	12.364	-23.261	-23.261	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.908	-0.948	15.025	-17.104	-17.104	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.900	-0.960	18.330	-12.484	-12.484	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.043	0.018	19.221	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.798	-0.883	20.704	-12.001	-12.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.087	-0.038	20.141	0.316	0.316	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.030	0.027	15.810	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.019	0.004	18.625	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.890	0.942	21.002	12.287	12.287	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.884	0.948	18.917	15.639	15.639	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.025	-0.004	16.653	-0.350	-0.350	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.064	-0.023	18.522	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.001	-0.014	19.724	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.001	0.007	22.893	0.412	0.412	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.019	-0.029	25.909	-0.315	-0.315	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.014	0.012	28.415	0.296	0.296	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.837	-0.912	31.909	-8.886	-8.886	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.019	-0.009	34.658	0.088	0.088	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.062	-0.040	37.319	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.031	-0.025	40.707	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.804	-0.893	43.510	-6.855	-6.855	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.008	0.018	39.844	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	0.004	35.883	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.028	-0.020	35.693	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.686	-0.838	29.201	-11.118	-11.118	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.035	-0.009	30.688	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.068	-0.059	25.936	-0.205	-0.205	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.011	0.005	27.013	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.015	-0.008	22.162	0.050	0.050	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.083	-0.032	28.022	0.414	0.414	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.002	-0.003	28.670	0.061	0.061	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.030	-0.011	31.057	0.144	0.144	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.015	0.000	33.606	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.026	-0.001	35.936	0.260	0.260	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	0.003	38.488	-0.188	-0.188	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.004	-0.002	39.105	0.124	0.124	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.004	-0.018	43.094	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.858	45.542	-6.576	-6.576	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.052	0.008	40.893	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.030	-0.015	42.877	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.010	-0.008	41.530	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.003	0.006	41.618	0.197	0.197	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.023	-0.026	42.562	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.044	0.018	38.879	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.043	-0.009	34.085	0.160	0.160	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.012	-0.010	35.429	0.323	0.323	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.033	0.029	37.733	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.810	0.894	40.312	7.091	7.091	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.017	0.002	38.024	-0.242	-0.242	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.034	0.013	35.273	0.223	0.223	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.061	-0.044	39.058	-0.162	-0.162	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.019	0.002	36.635	0.028	0.028	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.059	0.017	41.068	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.070	-0.062	43.092	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.040	44.092	0.116	0.116	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.928	-0.964	43.305	-6.972	-6.972	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.004	0.005	44.033	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.050	-0.027	42.952	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.906	-0.971	38.183	-8.267	-8.267	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	-0.012	35.631	0.138	0.138	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.024	0.001	34.035	-0.319	-0.319	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.010	0.003	29.856	0.122	0.122	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.863	0.931	31.083	9.333	9.333	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.781	0.881	24.466	12.444	12.444	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.047	0.029	27.440	0.221	0.221	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.001	-0.021	26.458	-0.277	-0.277	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.897	-0.943	23.719	-12.630	-12.630	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	-0.009	21.847	-0.754	-0.754	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.872	-0.904	22.216	-11.870	-11.870	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.029	-0.036	20.249	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.020	0.020	16.207	-0.671	-0.671	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.793	-0.860	16.172	-15.961	-15.961	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.046	-0.008	17.074	-0.358	-0.358	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.003	-0.031	12.595	0.334	0.334	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.001	0.015	11.445	-2.748	-2.748	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.007	-0.016	9.311	1.389	1.389	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.021	-0.008	12.882	0.930	0.930	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.006	-0.026	16.475	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.006	0.019	19.120	0.404	0.404	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.036	-0.019	22.830	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.051	0.014	25.429	0.200	0.200	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.023	-0.003	29.266	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.012	0.002	32.185	0.074	0.074	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.830	0.911	34.244	7.449	7.449	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.038	0.013	36.175	0.039	0.039	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.016	0.030	39.032	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.811	0.919	41.880	6.648	6.648	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.024	-0.005	41.090	0.181	0.181	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.030	0.017	44.049	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.012	-0.020	46.785	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.031	-0.003	48.262	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.041	0.018	45.798	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.033	-0.006	41.902	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.884	-0.935	44.736	-6.396	-6.396	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.042	-0.002	47.304	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.003	-0.013	43.373	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.005	0.010	41.347	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.042	-0.029	39.681	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.037	-0.021	39.231	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.832	-0.907	32.010	-9.717	-9.717	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.001	0.009	36.261	0.087	0.087	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.023	-0.023	32.468	-0.350	-0.350	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.006	-0.003	32.250	0.269	0.269	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.033	0.015	29.014	0.044	0.044	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.044	-0.019	28.619	-0.388	-0.388	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.090	0.058	24.347	0.217	0.217	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.084	-0.024	25.372	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.982	1.010	27.933	10.661	10.661	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.823	0.888	29.117	9.604	9.604	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.035	-0.016	26.716	0.217	0.217	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.043	0.017	31.121	0.284	0.284	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.047	0.013	29.456	-0.257	-0.257	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.027	-0.003	32.092	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.079	0.058	26.578	0.036	0.036	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.081	-0.051	28.159	0.390	0.390	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.062	-0.026	22.934	-0.412	-0.412	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.079	0.015	23.310	0.449	0.449	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.030	-0.001	21.578	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.006	-0.008	24.303	0.416	0.416	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.003	0.011	26.879	-0.306	-0.306	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.015	-0.031	28.862	0.250	0.250	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.013	0.013	31.748	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.874	0.933	34.492	9.164	9.164	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.065	0.043	36.515	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.026	-0.009	37.801	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.034	-0.034	33.021	-0.235	-0.235	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.028	0.026	29.264	0.149	0.149	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.046	-0.019	28.203	-0.272	-0.272	0.000	0.000	0.000	0.000
139	A	139	TRP	0	0.016	0.023	20.216	0.373	0.373	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.026	-0.028	24.497	-0.220	-0.220	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.018	0.013	17.475	0.058	0.058	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.965	0.984	22.102	11.239	11.239	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.721	-0.838	19.422	-15.100	-15.100	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.083	-0.080	21.469	0.702	0.702	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.024	-0.007	21.771	0.477	0.477	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.013	-0.008	23.658	0.471	0.471	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.858	-0.889	20.005	-13.922	-13.922	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.031	-0.035	22.598	0.029	0.029	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.830	0.908	17.934	15.566	15.566	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	-0.009	21.794	0.424	0.424	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.009	0.015	20.409	-0.251	-0.251	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.010	-0.012	24.560	0.289	0.289	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.024	0.020	28.248	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.918	0.954	29.590	9.265	9.265	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.722	-0.868	33.138	-8.769	-8.769	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.014	-0.004	34.383	0.181	0.181	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.009	0.017	37.223	0.137	0.137	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.806	-0.902	40.728	-7.154	-7.154	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.855	0.906	39.250	7.877	7.877	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.003	-0.001	42.700	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.071	-0.060	39.155	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.058	-0.003	37.447	-0.223	-0.223	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.001	-0.013	32.859	0.040	0.040	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.063	-0.023	33.809	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.000	-0.009	37.455	0.219	0.219	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.035	-0.024	40.723	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.880	0.957	38.636	7.958	7.958	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.013	0.007	35.975	-0.277	-0.277	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.039	-0.006	32.814	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.023	0.008	25.725	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.023	0.012	26.552	-0.180	-0.180	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.018	-0.026	21.575	-0.209	-0.209	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.003	-0.001	20.321	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.031	0.002	16.574	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.009	-0.008	15.583	0.503	0.503	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.753	-0.847	8.986	-32.773	-32.773	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.817	0.896	10.570	20.895	20.895	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.040	-0.047	7.937	0.181	0.181	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.036	0.016	10.876	1.170	1.170	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.002	0.025	14.440	-0.474	-0.474	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.021	-0.007	15.494	0.904	0.904	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.021	0.022	19.174	0.032	0.032	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.002	-0.015	17.977	0.109	0.109	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.021	0.007	24.577	0.233	0.233	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.002	-0.006	28.305	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.019	0.014	25.370	0.119	0.119	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.036	-0.009	24.764	-0.521	-0.521	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.020	-0.009	20.363	0.029	0.029	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.054	-0.028	23.985	0.391	0.391	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.015	-0.003	23.854	0.448	0.448	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.039	-0.034	18.018	-0.566	-0.566	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.007	18.865	0.710	0.710	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.917	-0.944	14.955	-19.025	-19.025	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.062	-0.053	13.531	1.243	1.243	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	0.023	10.289	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.033	-0.023	12.214	1.424	1.424	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.030	0.009	14.147	0.954	0.954	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.034	0.015	14.720	-1.332	-1.332	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.032	-0.011	16.930	-0.273	-0.273	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.020	0.026	18.000	0.998	0.998	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.890	0.939	20.287	13.829	13.829	0.000	0.000	0.000	0.000
203	A	203	GLU	0	0.002	-0.030	22.203	0.793	0.793	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.868	-0.924	25.386	-9.868	-9.868	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.048	-0.051	27.130	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.012	0.003	29.082	-0.146	-0.146	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.015	-0.004	25.411	-0.175	-0.175	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.005	-0.003	29.664	0.360	0.360	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.034	-0.010	31.144	-0.237	-0.237	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.936	0.958	34.217	8.451	8.451	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.022	0.025	36.191	-0.228	-0.228	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.856	-0.921	35.837	-8.437	-8.437	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.914	0.938	35.391	8.473	8.473	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.009	0.030	39.758	0.067	0.067	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.023	0.007	41.332	0.093	0.093	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.027	0.019	44.217	0.309	0.309	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.021	0.005	45.464	-0.212	-0.212	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.001	0.008	47.877	0.026	0.026	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.073	-0.028	41.351	0.068	0.068	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.053	0.018	42.366	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.028	-0.016	36.740	-0.118	-0.118	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.012	0.002	38.545	0.196	0.196	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.006	-0.010	32.700	-0.231	-0.231	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.738	-0.892	34.137	-8.670	-8.670	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.806	0.911	30.685	8.609	8.609	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.008	0.015	27.005	-0.394	-0.394	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.889	0.949	24.006	12.364	12.364	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.000	-0.005	21.093	-0.267	-0.267	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.002	-0.004	18.563	0.292	0.292	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.904	0.944	12.049	20.973	20.973	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.025	0.022	12.363	1.583	1.583	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.012	-0.002	13.843	-0.724	-0.724	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.030	0.005	14.425	0.660	0.660	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.038	-0.013	16.202	0.875	0.875	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.941	0.975	18.889	16.248	16.248	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.765	-0.881	15.591	-18.510	-18.510	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.002	0.006	19.144	0.747	0.747	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.816	-0.885	22.135	-10.564	-10.564	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.838	0.912	23.469	12.402	12.402	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.002	0.012	22.847	0.478	0.478	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.015	0.002	25.425	0.530	0.530	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.032	-0.053	27.969	0.461	0.461	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.084	-0.039	28.097	0.378	0.378	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.075	0.030	27.318	0.298	0.298	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.039	-0.001	32.478	0.335	0.335	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.034	-0.018	34.935	0.131	0.131	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.026	0.001	37.537	0.112	0.112	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.014	0.006	40.325	0.139	0.139	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.017	-0.001	42.850	0.211	0.211	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.021	-0.001	43.083	-0.173	-0.173	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.812	0.897	38.459	8.079	8.079	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.818	-0.917	43.956	-6.904	-6.904	0.000	0.000	0.000	0.000
253	A	254	PHE	0	-0.030	-0.029	43.671	-0.210	-0.210	0.000	0.000	0.000	0.000
254	A	255	TRP	0	-0.024	-0.016	42.541	-0.215	-0.215	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.019	0.002	39.998	-0.220	-0.220	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.019	-0.003	40.958	-0.225	-0.225	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.018	0.003	42.953	0.069	0.069	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.022	-0.004	45.163	0.135	0.135	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.941	0.965	48.175	6.248	6.248	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.059	-0.061	51.570	0.095	0.095	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.913	-0.959	55.196	-5.474	-5.474	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.031	-0.015	52.938	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.841	-0.914	56.246	-5.336	-5.336	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.011	-0.003	49.564	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	266	TYR	0	0.032	0.024	53.290	0.131	0.131	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.046	-0.011	52.188	-0.135	-0.135	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.008	0.007	49.071	0.067	0.067	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.012	0.015	49.485	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.013	-0.023	43.094	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.040	-0.029	45.801	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.009	-0.010	47.221	0.074	0.074	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.059	0.044	45.215	0.164	0.164	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.001	0.006	48.173	0.051	0.051	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.917	0.955	50.445	5.959	5.959	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.743	-0.860	53.049	-6.008	-6.008	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.000	-0.005	55.391	0.082	0.082	0.000	0.000	0.000	0.000
277	A	278	GLN	0	0.010	0.005	57.908	0.077	0.077	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.001	-0.016	61.719	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.809	0.911	64.829	4.580	4.580	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.026	-0.001	67.954	0.070	0.070	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.059	0.037	69.055	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.069	-0.027	70.277	0.082	0.082	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.834	-0.921	69.736	-4.597	-4.597	0.000	0.000	0.000	0.000
284	A	285	TYR	0	-0.069	-0.068	64.456	-0.094	-0.094	0.000	0.000	0.000	0.000
285	A	286	MET	0	0.018	0.018	60.501	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.016	-0.018	60.598	0.012	0.012	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.005	0.017	54.405	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.046	-0.020	57.812	0.104	0.104	0.000	0.000	0.000	0.000
289	A	290	ASN	0	0.015	-0.001	55.442	-0.145	-0.145	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.045	0.039	52.936	0.090	0.090	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.017	0.008	54.639	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.012	-0.002	51.296	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	294	TYR	0	0.045	0.028	49.011	0.077	0.077	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.040	-0.045	48.852	-0.132	-0.132	0.000	0.000	0.000	0.000
295	A	296	ASN	0	0.004	0.008	48.361	0.103	0.103	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.049	0.015	47.364	-0.147	-0.147	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.843	0.916	46.844	6.145	6.145	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.006	0.003	44.940	-0.110	-0.110	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.065	-0.020	40.266	-0.074	-0.074	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.004	0.009	42.486	-0.195	-0.195	0.000	0.000	0.000	0.000
301	A	302	TYR	0	0.005	-0.004	42.809	0.176	0.176	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.011	-0.032	45.224	-0.134	-0.134	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.767	0.857	47.273	6.443	6.443	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.800	0.883	49.419	5.786	5.786	0.000	0.000	0.000	0.000
305	A	306	LEU	0	0.007	0.007	47.360	0.036	0.036	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.040	-0.025	50.385	0.078	0.078	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.003	0.016	54.948	0.206	0.206	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.018	0.012	56.570	-0.078	-0.078	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.083	-0.043	59.045	0.048	0.048	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.869	0.939	57.806	5.159	5.159	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.005	-0.016	56.382	0.120	0.120	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.011	0.012	57.456	-0.067	-0.067	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.006	0.006	52.633	0.063	0.063	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.876	0.930	56.977	5.100	5.100	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.879	0.917	54.169	5.725	5.725	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.041	-0.018	59.028	0.115	0.115	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.003	-0.017	60.635	0.127	0.127	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.010	-0.016	60.855	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	320	ASN	0	0.032	0.017	61.904	0.028	0.028	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.013	-0.006	56.726	0.008	0.008	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.940	-0.979	57.161	-5.375	-5.375	0.000	0.000	0.000	0.000
322	A	323	ILE	0	0.051	0.042	53.258	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.777	-0.866	51.252	-6.283	-6.283	0.000	0.000	0.000	0.000
324	A	325	SER	0	0.018	0.015	52.306	0.087	0.087	0.000	0.000	0.000	0.000
325	A	326	PHE	0	0.008	0.004	47.826	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.024	-0.010	49.732	0.070	0.070	0.000	0.000	0.000	0.000
327	A	328	LYS	1	0.813	0.898	47.393	6.052	6.052	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.008	-0.003	45.320	0.105	0.105	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.004	-0.003	47.350	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.773	-0.848	50.456	-6.023	-6.023	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.018	-0.019	52.874	0.045	0.045	0.000	0.000	0.000	0.000
332	A	333	ILE	0	-0.033	-0.019	54.617	0.057	0.057	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.865	0.936	57.629	5.057	5.057	0.000	0.000	0.000	0.000
334	A	335	LEU	0	0.027	0.019	56.400	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	336	TYR	0	0.022	-0.001	59.606	0.095	0.095	0.000	0.000	0.000	0.000
336	A	337	VAL	0	0.018	0.008	60.499	-0.100	-0.100	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.017	0.005	62.089	0.133	0.133	0.000	0.000	0.000	0.000
338	A	339	TYR	0	0.030	-0.009	63.869	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.004	-0.009	66.727	0.021	0.021	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.013	-0.001	68.035	0.013	0.013	0.000	0.000	0.000	0.000
341	A	342	ASN	0	0.002	0.011	68.520	0.074	0.074	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.805	-0.887	63.917	-5.108	-5.108	0.000	0.000	0.000	0.000
343	A	344	HIS	0	-0.050	-0.031	65.804	0.080	0.080	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.029	-0.011	63.733	-0.082	-0.082	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.030	0.010	60.386	0.051	0.051	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.002	-0.011	63.001	-0.034	-0.034	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.042	-0.031	63.855	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.010	0.005	65.563	0.005	0.005	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.875	0.908	69.030	4.431	4.431	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.871	-0.920	70.134	-4.406	-4.406	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.018	0.033	69.752	0.043	0.043	0.000	0.000	0.000	0.000
352	A	353	ASN	0	-0.002	0.002	68.462	0.003	0.003	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.033	-0.001	64.880	-0.059	-0.059	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.044	0.029	62.229	0.069	0.069	0.000	0.000	0.000	0.000
355	A	356	ASN	0	0.016	-0.006	61.627	0.009	0.009	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.015	-0.003	65.141	0.050	0.050	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.044	-0.017	60.678	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.812	-0.861	58.922	-5.573	-5.573	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.825	0.906	60.827	5.264	5.264	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.010	0.011	62.096	-0.072	-0.072	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.033	-0.007	58.886	0.068	0.068	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.824	0.900	63.350	4.664	4.664	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.040	0.017	63.750	-0.053	-0.053	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.029	0.011	66.411	0.068	0.068	0.000	0.000	0.000	0.000
365	A	366	TYR	0	-0.052	-0.030	68.992	0.075	0.075	0.000	0.000	0.000	0.000
366	A	367	ASN	0	0.024	0.002	70.935	-0.027	-0.027	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.014	0.025	74.150	0.060	0.060	0.000	0.000	0.000	0.000
368	A	369	PRO	0	0.033	0.010	76.438	-0.028	-0.028	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.018	0.002	78.445	0.022	0.022	0.000	0.000	0.000	0.000
370	A	371	ILE	0	-0.031	-0.004	72.858	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.015	-0.002	71.197	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	373	LEU	0	0.020	0.025	66.643	-0.032	-0.032	0.000	0.000	0.000	0.000
373	A	374	TYR	0	0.012	0.001	64.503	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.912	0.945	62.866	4.793	4.793	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.932	0.986	59.764	5.225	5.225	0.000	0.000	0.000	0.000
376	A	377	MET	0	0.005	-0.005	56.358	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.815	-0.878	51.722	-6.062	-6.062	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.012	0.014	50.937	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.004	0.000	47.786	-0.077	-0.077	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.852	0.936	40.447	7.671	7.671	0.000	0.000	0.000	0.000
381	A	382	LEU	0	-0.010	-0.010	43.498	-0.078	-0.078	0.000	0.000	0.000	0.000
382	A	383	ARG	1	0.720	0.829	40.642	7.317	7.317	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.863	-0.929	37.875	-8.309	-8.309	0.000	0.000	0.000	0.000
384	A	385	LEU	0	0.021	0.005	35.147	0.100	0.100	0.000	0.000	0.000	0.000
385	A	386	LYS	1	0.860	0.919	28.992	10.547	10.547	0.000	0.000	0.000	0.000
386	A	387	THR	0	-0.033	-0.017	35.464	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	388	TYR	0	-0.047	-0.027	36.554	0.080	0.080	0.000	0.000	0.000	0.000
388	A	389	SER	0	-0.025	-0.015	41.384	0.144	0.144	0.000	0.000	0.000	0.000
389	A	390	VAL	0	0.017	0.009	43.940	-0.101	-0.101	0.000	0.000	0.000	0.000
390	A	391	GLN	0	-0.002	-0.008	44.197	0.053	0.053	0.000	0.000	0.000	0.000
391	A	392	LEU	0	0.032	0.020	49.003	0.024	0.024	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.874	0.947	52.595	5.961	5.961	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.004	0.000	54.369	0.042	0.042	0.000	0.000	0.000	0.000
394	A	395	TYR	0	-0.051	-0.048	54.599	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.798	-0.901	60.459	-4.915	-4.915	0.000	0.000	0.000	0.000
396	A	397	ASP	-1	-0.912	-0.969	63.512	-4.886	-4.886	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.899	0.947	65.201	4.816	4.816	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.041	-0.017	60.601	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	400	ALA	0	0.005	0.014	60.343	-0.093	-0.093	0.000	0.000	0.000	0.000
400	A	401	SER	0	-0.019	-0.023	56.622	-0.029	-0.029	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.019	-0.010	58.883	0.041	0.041	0.000	0.000	0.000	0.000
402	A	403	GLY	0	-0.005	0.004	56.465	0.030	0.030	0.000	0.000	0.000	0.000
403	A	404	LEU	0	-0.022	-0.006	49.676	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	405	VAL	0	0.021	0.000	53.863	0.083	0.083	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.028	0.015	53.041	-0.159	-0.159	0.000	0.000	0.000	0.000
406	A	407	THR	0	-0.045	-0.021	53.993	0.098	0.098	0.000	0.000	0.000	0.000
407	A	408	HIS	0	-0.037	-0.030	55.695	-0.033	-0.033	0.000	0.000	0.000	0.000
408	A	409	ASN	0	-0.032	-0.006	57.898	0.129	0.129	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.040	0.018	59.656	0.026	0.026	0.000	0.000	0.000	0.000
410	A	411	GLN	0	-0.008	-0.004	63.486	0.014	0.014	0.000	0.000	0.000	0.000
411	A	412	ILE	0	0.007	0.003	66.102	0.008	0.008	0.000	0.000	0.000	0.000
412	A	413	GLY	0	-0.003	0.000	69.483	0.029	0.029	0.000	0.000	0.000	0.000
413	A	414	ASN	0	0.008	-0.002	72.372	-0.038	-0.038	0.000	0.000	0.000	0.000
414	A	415	ASP	-1	-0.795	-0.834	68.767	-4.600	-4.600	0.000	0.000	0.000	0.000
415	A	416	PRO	0	-0.003	-0.016	66.517	-0.030	-0.030	0.000	0.000	0.000	0.000
416	A	417	ASN	0	-0.044	-0.024	61.983	-0.087	-0.087	0.000	0.000	0.000	0.000
417	A	418	ARG	1	0.920	0.960	61.704	4.855	4.855	0.000	0.000	0.000	0.000
418	A	419	ASP	-1	-0.844	-0.907	56.905	-5.666	-5.666	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.000	-0.013	59.039	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	421	LEU	0	0.005	-0.004	57.247	-0.075	-0.075	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.050	-0.018	56.638	0.119	0.119	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.037	0.021	57.484	-0.109	-0.109	0.000	0.000	0.000	0.000
423	A	424	SER	0	0.023	-0.014	56.001	0.069	0.069	0.000	0.000	0.000	0.000
424	A	425	ASN	0	0.011	-0.012	55.194	-0.176	-0.176	0.000	0.000	0.000	0.000
425	A	426	TRP	0	0.046	0.021	50.402	-0.126	-0.126	0.000	0.000	0.000	0.000
426	A	427	TYR	0	0.052	0.012	50.203	-0.103	-0.103	0.000	0.000	0.000	0.000
427	A	428	PHE	0	0.030	0.015	49.098	-0.153	-0.153	0.000	0.000	0.000	0.000
428	A	429	ASN	0	-0.055	-0.021	48.434	-0.142	-0.142	0.000	0.000	0.000	0.000
429	A	430	HIS	1	0.893	0.952	46.863	6.409	6.409	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.027	0.023	44.452	-0.134	-0.134	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.876	0.930	40.397	7.489	7.489	0.000	0.000	0.000	0.000
432	A	433	ASP	-1	-0.810	-0.885	40.693	-7.222	-7.222	0.000	0.000	0.000	0.000
433	A	434	LYS	1	0.948	0.984	37.212	8.309	8.309	0.000	0.000	0.000	0.000
434	A	435	ILE	0	-0.022	-0.013	40.678	-0.066	-0.066	0.000	0.000	0.000	0.000
435	A	436	LEU	0	0.023	0.010	43.813	0.119	0.119	0.000	0.000	0.000	0.000
436	A	437	GLY	0	0.015	-0.001	46.911	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	438	CYS	0	-0.008	0.000	48.390	0.095	0.095	0.000	0.000	0.000	0.000
438	A	439	ASP	-1	-0.828	-0.864	44.183	-7.231	-7.231	0.000	0.000	0.000	0.000
439	A	440	TRP	0	-0.034	-0.028	47.254	0.056	0.056	0.000	0.000	0.000	0.000
440	A	441	TYR	0	0.043	0.013	41.768	-0.097	-0.097	0.000	0.000	0.000	0.000
441	A	442	PHE	0	0.023	0.009	47.440	0.178	0.178	0.000	0.000	0.000	0.000
442	A	443	VAL	0	0.017	-0.001	48.103	-0.153	-0.153	0.000	0.000	0.000	0.000
443	A	444	PRO	0	0.011	0.025	48.455	0.169	0.169	0.000	0.000	0.000	0.000
444	A	445	THR	0	0.015	-0.022	50.520	-0.093	-0.093	0.000	0.000	0.000	0.000
445	A	446	ASP	-1	-0.801	-0.872	47.028	-6.897	-6.897	0.000	0.000	0.000	0.000
446	A	447	GLU	-1	-0.896	-0.948	48.714	-6.401	-6.401	0.000	0.000	0.000	0.000
447	A	448	GLY	0	0.021	0.014	45.619	-0.016	-0.016	0.000	0.000	0.000	0.000
448	A	449	TRP	0	-0.084	-0.073	44.005	-0.222	-0.222	0.000	0.000	0.000	0.000
449	A	450	THR	0	0.047	0.038	47.901	0.190	0.190	0.000	0.000	0.000	0.000
450	A	451	ASN	0	-0.062	-0.044	49.899	-0.235	-0.235	0.000	0.000	0.000	0.000
451	A	452	ASP	-2	-1.550	-1.724	49.077	-12.408	-12.408	0.000	0.000	0.000	0.000

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