FMO DATABASE

FMODB ID: 8GQQY

Calculation Name: 1B8A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | manganese (ii) ion

Ligand 3-letter code: ATP | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B8A

Chain ID: A

ChEMBL ID:

UniProt ID: Q52428

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
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	438
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8054053.604735
FMO2-HF: Nuclear repulsion	7876396.212901
FMO2-HF: Total energy	-177657.391834
FMO2-MP2: Total energy	-178178.600619

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.
-48.092	-43.847	0.509	-2.035	-2.719	-0.012

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 : 0.884 / q_NPA : 0.936

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	ARG	1	0.844	0.931	3.012	40.334	42.926	0.021	-1.080	-1.534	-0.003
4	A	4	THR	0	-0.085	-0.075	2.870	-14.365	-12.784	0.489	-0.955	-1.115	-0.009
5	A	5	HIS	0	0.124	0.084	5.230	-0.534	-0.462	-0.001	0.000	-0.070	0.000
6	A	6	TYR	0	-0.072	-0.053	6.097	-1.746	-1.746	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.051	-0.072	10.065	1.136	1.136	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.060	-0.048	13.541	0.621	0.621	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.842	-0.915	9.533	-27.711	-27.711	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.051	-0.018	12.058	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.023	0.001	14.969	1.093	1.093	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.888	-0.958	18.265	-13.275	-13.275	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.897	-0.933	18.258	-14.617	-14.617	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.046	-0.023	12.792	-0.524	-0.524	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.039	0.024	16.810	-0.766	-0.766	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.026	-0.012	19.589	0.334	0.334	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.051	-0.028	15.015	-1.025	-1.025	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.771	0.870	11.576	21.647	21.647	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.029	0.022	9.883	-1.015	-1.015	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.923	0.959	4.953	50.090	50.090	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.067	0.053	7.602	-1.696	-1.696	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	-0.022	6.616	-0.849	-0.849	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.022	8.577	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.013	0.007	10.434	-0.704	-0.704	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.023	-0.008	14.420	0.390	0.390	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.026	0.016	17.534	0.363	0.363	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.855	-0.931	20.145	-11.062	-11.062	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	-0.003	21.511	-0.609	-0.609	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.825	0.919	23.747	11.877	11.877	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.802	-0.897	26.521	-11.416	-11.416	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.047	0.019	28.005	0.501	0.501	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.021	0.009	30.006	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.009	-0.016	31.679	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.069	-0.035	26.530	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.803	0.915	24.271	11.808	11.808	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.004	0.004	22.672	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.000	0.007	16.575	0.321	0.321	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.024	0.009	18.732	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.000	-0.005	12.041	0.153	0.153	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.905	15.499	16.622	16.622	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.780	-0.877	10.699	-23.702	-23.702	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.962	0.974	9.237	25.287	25.287	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.837	-0.878	13.268	-18.691	-18.691	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.071	0.042	15.213	1.294	1.294	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.034	-0.008	16.049	-0.711	-0.711	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.044	0.025	12.915	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.002	-0.005	16.227	0.470	0.470	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.006	0.006	14.349	-0.506	-0.506	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.037	-0.058	18.426	0.806	0.806	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.045	0.012	21.230	-0.329	-0.329	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.011	-0.005	22.958	0.619	0.619	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.955	0.981	26.018	10.245	10.245	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.905	0.943	28.162	9.634	9.634	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.930	0.959	24.345	11.865	11.865	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.019	0.042	21.261	-0.390	-0.390	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.764	-0.883	20.393	-14.399	-14.399	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.015	-0.022	22.744	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.827	-0.899	21.638	-12.234	-12.234	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	0.009	17.424	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.046	-0.030	20.642	0.198	0.198	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.890	23.932	12.091	12.091	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.038	-0.009	17.067	0.294	0.294	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.053	0.023	19.889	0.060	0.060	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.007	0.002	21.875	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.873	0.951	22.347	13.419	13.419	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.017	0.017	17.829	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.846	0.908	20.744	13.309	13.309	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.031	0.008	20.118	-0.576	-0.576	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.771	-0.848	17.553	-15.601	-15.601	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.784	-0.877	16.840	-16.323	-16.323	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.044	-0.015	10.446	-0.545	-0.545	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.002	-0.012	12.201	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.007	-0.011	7.990	-1.994	-1.994	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.028	-0.019	9.849	2.136	2.136	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.910	-0.956	9.538	-33.365	-33.365	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.012	-0.002	11.463	2.097	2.097	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	0.029	13.764	-0.993	-0.993	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.011	0.017	14.578	0.456	0.456	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.064	-0.042	17.105	0.812	0.812	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.082	0.031	18.365	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.069	-0.041	22.698	0.761	0.761	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.048	0.025	25.877	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.899	0.942	27.775	10.943	10.943	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.010	0.020	22.844	0.062	0.062	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.954	0.957	24.996	10.769	10.769	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.009	0.013	19.629	0.260	0.260	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.039	0.036	21.746	-0.409	-0.409	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.013	0.007	15.685	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.837	-0.887	19.394	-13.096	-13.096	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.005	0.004	14.114	-0.343	-0.343	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.015	-0.011	17.253	0.742	0.742	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.072	-0.026	16.083	-0.695	-0.695	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.797	-0.901	14.838	-19.289	-19.289	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.930	0.955	11.353	24.251	24.251	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.016	0.015	13.490	-0.949	-0.949	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.062	-0.036	9.544	0.541	0.541	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.018	0.000	12.533	-0.489	-0.489	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.053	-0.017	7.604	0.176	0.176	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.022	0.006	11.630	1.214	1.214	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.926	0.961	14.563	16.916	16.916	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.001	0.016	18.106	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.931	-0.952	20.082	-12.053	-12.053	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.050	-0.034	23.387	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.022	0.010	26.164	0.232	0.232	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.008	21.649	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.003	-0.003	23.094	0.318	0.318	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.001	0.005	23.595	0.360	0.360	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.755	-0.837	24.463	-11.405	-11.405	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.004	-0.013	20.588	0.040	0.040	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.115	-0.095	22.748	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.031	0.023	25.143	0.191	0.191	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.912	0.971	27.239	10.804	10.804	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.015	-0.012	30.088	0.346	0.346	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.894	0.943	29.875	9.443	9.443	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.011	-0.006	29.284	0.131	0.131	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.858	-0.931	31.031	-8.555	-8.555	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.030	0.017	29.018	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.734	-0.831	29.349	-9.089	-9.089	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.005	-0.007	28.670	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.725	0.802	25.550	10.204	10.204	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.012	-0.006	24.785	-0.501	-0.501	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.024	0.017	24.933	-0.281	-0.281	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.048	-0.023	23.084	-0.462	-0.462	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.849	0.925	20.629	11.232	11.232	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.019	0.002	16.734	-0.521	-0.521	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.038	-0.017	17.513	-1.069	-1.069	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.709	-0.837	20.246	-11.740	-11.740	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.008	0.006	16.800	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.777	0.876	16.298	15.538	15.538	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.758	0.874	18.128	11.434	11.434	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.002	-0.010	20.119	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.761	-0.864	21.179	-10.930	-10.930	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.010	0.000	21.493	0.137	0.137	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.047	-0.022	14.584	-0.474	-0.474	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.010	0.000	18.732	-0.378	-0.378	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.055	0.040	21.076	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.010	-0.014	18.201	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.752	0.877	15.098	16.332	16.332	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.045	0.033	18.162	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.805	0.884	20.680	11.836	11.836	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.048	-0.023	15.656	0.298	0.298	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.016	-0.033	18.832	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.023	0.019	20.688	0.270	0.270	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.025	-0.021	20.978	0.248	0.248	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.798	0.885	18.460	13.500	13.500	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.016	0.011	21.416	0.289	0.289	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.039	0.009	24.596	0.345	0.345	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.947	0.978	21.069	12.479	12.479	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.856	-0.902	22.786	-12.267	-12.267	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.017	0.010	25.656	0.274	0.274	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.052	0.014	28.574	0.338	0.338	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.031	0.000	26.984	0.271	0.271	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.912	-0.965	27.916	-9.945	-9.945	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.080	-0.030	30.721	0.577	0.577	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.000	0.002	32.592	0.307	0.307	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.048	-0.035	31.948	0.227	0.227	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.029	-0.014	30.706	-0.330	-0.330	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.915	-0.949	24.816	-11.219	-11.219	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.042	-0.024	29.112	0.080	0.080	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.062	-0.045	25.622	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.063	-0.062	30.006	0.229	0.229	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.026	-0.013	31.948	-0.248	-0.248	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.841	0.903	29.618	9.280	9.280	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.016	0.008	32.493	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.011	-0.011	35.290	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.032	0.018	38.869	0.036	0.036	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.003	-0.016	42.206	0.115	0.115	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.015	-0.004	42.127	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.010	0.001	43.798	0.080	0.080	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.887	-0.950	42.233	-6.810	-6.810	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.015	0.018	45.512	0.051	0.051	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.018	-0.009	46.357	0.031	0.031	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.001	-0.008	44.801	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.908	-0.945	40.770	-7.008	-7.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.021	0.033	39.804	-0.253	-0.253	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.045	-0.026	34.943	0.061	0.061	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.011	0.005	38.730	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.058	-0.045	34.469	-0.225	-0.225	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.801	0.905	39.037	6.729	6.729	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.014	-0.014	35.374	-0.328	-0.328	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.029	-0.021	35.699	0.053	0.053	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.896	-0.954	40.866	-6.828	-6.828	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.920	-0.953	42.757	-6.309	-6.309	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.922	-0.950	42.896	-6.615	-6.615	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.037	-0.013	39.290	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.028	0.012	39.269	0.075	0.075	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.044	-0.017	32.722	-0.157	-0.157	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.016	-0.004	34.158	0.163	0.163	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.822	-0.910	34.605	-7.465	-7.465	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.019	-0.010	35.923	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.002	0.017	33.602	0.078	0.078	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.037	-0.033	36.037	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.061	0.018	39.418	0.042	0.042	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.025	-0.001	36.873	0.097	0.097	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.809	0.900	36.164	7.804	7.804	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.715	-0.824	37.949	-6.634	-6.634	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.005	0.007	40.992	0.111	0.111	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.056	-0.022	36.562	0.095	0.095	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.021	0.024	38.920	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.014	0.008	42.387	0.108	0.108	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.107	-0.077	39.826	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.013	0.013	41.469	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.025	-0.017	35.176	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.855	-0.916	37.524	-7.257	-7.257	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.826	0.910	36.206	7.956	7.956	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.030	0.027	33.978	-0.259	-0.259	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.035	0.006	26.051	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.705	-0.804	29.061	-9.376	-9.376	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.048	-0.020	24.820	0.048	0.048	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.006	-0.008	25.688	-0.411	-0.411	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.033	-0.018	25.607	0.176	0.176	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.017	0.004	28.254	0.179	0.179	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.037	-0.036	28.544	-0.183	-0.183	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.966	0.980	33.556	7.797	7.797	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.069	-0.032	36.479	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.896	-0.962	37.119	-7.365	-7.365	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.909	-0.947	39.784	-6.432	-6.432	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.038	-0.020	42.318	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.021	-0.026	37.344	-0.294	-0.294	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.061	0.037	38.835	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.023	-0.015	36.142	-0.191	-0.191	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.889	0.923	35.436	6.967	6.967	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.056	0.037	35.834	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.057	-0.041	29.518	-0.134	-0.134	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.049	0.016	33.326	0.127	0.127	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.936	-0.967	26.793	-10.192	-10.192	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.033	-0.007	28.904	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.021	-0.029	22.519	-0.225	-0.225	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.029	-0.027	28.235	0.154	0.154	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.018	-0.016	27.418	-0.333	-0.333	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.767	-0.865	30.280	-8.059	-8.059	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.054	-0.037	32.511	-0.176	-0.176	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.730	-0.847	35.098	-7.007	-7.007	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.040	-0.018	37.617	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.046	-0.002	40.109	0.166	0.166	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.093	-0.055	43.325	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.031	0.027	43.548	0.036	0.036	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.962	-0.988	46.480	-5.783	-5.783	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.908	-0.951	48.472	-6.025	-6.025	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.743	-0.866	46.078	-6.158	-6.158	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.814	-0.873	45.068	-6.755	-6.755	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.839	-0.922	43.925	-6.709	-6.709	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.028	-0.013	40.322	-0.222	-0.222	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.042	0.004	40.098	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.045	0.027	40.385	-0.250	-0.250	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.061	-0.030	33.482	-0.198	-0.198	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.006	0.003	34.942	-0.253	-0.253	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.727	-0.847	35.661	-7.365	-7.365	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.875	0.939	35.542	7.690	7.690	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.014	0.020	29.819	-0.277	-0.277	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.005	-0.008	31.076	-0.353	-0.353	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.019	0.004	31.844	-0.210	-0.210	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.019	-0.002	26.572	0.030	0.030	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.017	-0.012	27.309	-0.380	-0.380	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.021	0.008	27.346	-0.366	-0.366	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.060	0.019	28.862	-0.203	-0.203	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.009	0.014	19.477	-0.309	-0.309	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.000	-0.008	24.017	-0.529	-0.529	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.863	0.931	25.243	8.834	8.834	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.893	-0.926	25.496	-11.392	-11.392	0.000	0.000	0.000	0.000
261	A	261	HIS	1	0.737	0.853	20.595	11.998	11.998	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.031	-0.009	19.144	-0.579	-0.579	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.085	0.060	22.621	0.174	0.174	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.922	0.955	17.595	15.716	15.716	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.864	-0.941	18.993	-14.575	-14.575	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.037	0.023	22.984	0.173	0.173	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.884	-0.936	26.123	-10.491	-10.491	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.137	-0.072	21.424	0.080	0.080	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.054	-0.031	25.283	0.115	0.115	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.115	-0.049	27.852	0.456	0.456	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.010	-0.002	29.642	0.286	0.286	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.942	-0.968	30.628	-8.461	-8.461	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.023	-0.007	28.731	0.093	0.093	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.745	-0.848	32.097	-8.333	-8.333	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.987	-0.996	34.192	-8.342	-8.342	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.017	0.013	33.869	0.262	0.262	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.856	0.927	36.893	7.684	7.684	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.016	0.010	37.227	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.004	-0.005	41.508	0.055	0.055	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.008	-0.011	36.659	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.022	0.023	42.961	0.062	0.062	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.696	0.781	43.082	6.659	6.659	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.003	0.001	48.015	0.137	0.137	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.030	0.016	49.728	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.036	-0.013	51.618	0.036	0.036	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.834	-0.916	52.938	-5.235	-5.235	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.827	0.914	53.953	5.388	5.388	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.012	0.000	51.184	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.025	0.006	53.001	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.915	-0.936	55.931	-5.142	-5.142	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.021	-0.014	52.571	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.057	-0.015	51.351	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.056	0.038	55.339	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-1.000	-0.994	58.055	-5.097	-5.097	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.071	-0.036	53.127	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.040	-0.011	57.296	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.745	0.853	52.228	5.739	5.739	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.901	-0.968	56.678	-5.080	-5.080	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.032	-0.023	52.602	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.038	-0.007	56.873	0.061	0.061	0.000	0.000	0.000	0.000
301	A	301	TRP	0	-0.053	-0.043	57.377	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.023	0.012	56.773	0.083	0.083	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.946	-0.969	54.371	-5.449	-5.449	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.879	-0.935	48.890	-6.118	-6.118	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.028	-0.011	48.733	0.065	0.065	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.754	-0.849	47.985	-6.066	-6.066	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.003	-0.021	43.804	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.820	-0.869	46.252	-6.205	-6.205	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.068	0.025	48.895	0.030	0.030	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.731	-0.837	42.796	-7.009	-7.009	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.775	0.854	44.596	6.230	6.230	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.042	-0.017	45.935	-0.038	-0.038	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.038	0.023	47.770	0.018	0.018	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.004	-0.011	44.294	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.858	0.948	44.940	6.039	6.039	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.075	0.028	46.949	0.012	0.012	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.007	-0.001	45.649	0.080	0.080	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.047	-0.003	42.090	-0.105	-0.105	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.950	-0.992	45.865	-5.998	-5.998	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.087	-0.050	49.453	0.150	0.150	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.872	-0.944	47.451	-6.085	-6.085	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.098	-0.036	43.165	-0.152	-0.152	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.009	0.010	42.752	-0.176	-0.176	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.018	0.003	38.282	0.023	0.023	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.051	-0.035	35.800	-0.129	-0.129	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.027	0.006	40.136	0.072	0.072	0.000	0.000	0.000	0.000
327	A	327	PHE	0	-0.003	-0.005	40.168	-0.127	-0.127	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.005	0.027	44.374	0.147	0.147	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.027	-0.012	46.302	-0.107	-0.107	0.000	0.000	0.000	0.000
330	A	330	GLN	0	-0.046	-0.023	48.533	0.146	0.146	0.000	0.000	0.000	0.000
331	A	331	TYR	0	0.020	-0.016	45.912	0.141	0.141	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.051	0.039	51.525	0.029	0.029	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.036	-0.055	52.810	-0.131	-0.131	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.977	-0.992	53.613	-5.328	-5.328	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.050	0.034	50.923	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.844	0.933	44.918	6.390	6.390	0.000	0.000	0.000	0.000
337	A	337	PRO	0	0.015	-0.011	45.162	0.114	0.114	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.038	0.018	47.046	0.039	0.039	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.009	0.015	43.019	0.067	0.067	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.020	-0.003	45.508	-0.100	-0.100	0.000	0.000	0.000	0.000
341	A	341	MET	0	-0.041	0.002	49.035	0.129	0.129	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.872	0.914	51.731	5.291	5.291	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.048	-0.049	51.862	0.019	0.019	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.825	-0.883	56.592	-5.238	-5.238	0.000	0.000	0.000	0.000
345	A	345	ASN	0	-0.072	-0.043	59.246	0.030	0.030	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.869	0.945	59.176	5.177	5.177	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.061	0.034	58.713	-0.076	-0.076	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.833	-0.912	58.142	-5.075	-5.075	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.044	-0.004	54.299	-0.067	-0.067	0.000	0.000	0.000	0.000
350	A	350	CYS	0	-0.045	-0.011	51.180	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.899	0.947	49.455	5.733	5.733	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.001	-0.009	46.557	-0.149	-0.149	0.000	0.000	0.000	0.000
353	A	353	PHE	0	-0.011	-0.029	40.383	0.079	0.079	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.730	-0.809	42.090	-6.877	-6.877	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.049	-0.015	36.937	0.062	0.062	0.000	0.000	0.000	0.000
356	A	356	GLU	0	-0.031	-0.038	39.359	-0.179	-0.179	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.023	-0.008	32.710	-0.168	-0.168	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.723	0.820	33.735	8.274	8.274	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.031	0.023	39.714	0.028	0.028	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.107	-0.045	37.429	0.056	0.056	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.872	-0.915	38.998	-7.479	-7.479	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.071	-0.047	34.300	-0.240	-0.240	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.056	-0.059	35.230	-0.221	-0.221	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.073	0.030	37.535	0.154	0.154	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.026	-0.043	39.504	-0.207	-0.207	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.004	0.012	41.725	0.164	0.164	0.000	0.000	0.000	0.000
367	A	367	GLN	0	-0.014	-0.003	44.063	-0.082	-0.082	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.774	0.853	40.935	7.041	7.041	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.809	-0.896	47.432	-5.582	-5.582	0.000	0.000	0.000	0.000
370	A	370	HIS	0	0.012	-0.003	49.064	-0.077	-0.077	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.763	0.840	50.557	5.482	5.482	0.000	0.000	0.000	0.000
372	A	372	HIS	0	-0.009	-0.029	52.570	-0.031	-0.031	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.868	-0.925	54.112	-5.242	-5.242	0.000	0.000	0.000	0.000
374	A	374	ILE	0	-0.005	0.001	55.918	0.047	0.047	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.015	0.019	49.196	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	VAL	0	-0.015	-0.013	53.531	-0.026	-0.026	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.850	-0.911	55.479	-5.042	-5.042	0.000	0.000	0.000	0.000
378	A	378	GLN	0	-0.017	-0.028	52.591	0.093	0.093	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.019	-0.005	50.724	-0.045	-0.045	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.810	0.890	53.543	5.097	5.097	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.874	-0.915	56.354	-5.235	-5.235	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.818	0.929	51.454	5.754	5.754	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.020	0.000	53.859	-0.046	-0.046	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.041	-0.006	49.699	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.014	-0.027	53.648	0.095	0.095	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.061	0.022	52.837	-0.113	-0.113	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.892	-0.939	52.461	-5.401	-5.401	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.076	-0.045	49.543	-0.052	-0.052	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.022	0.011	46.580	-0.139	-0.139	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.885	-0.925	48.696	-5.846	-5.846	0.000	0.000	0.000	0.000
391	A	391	PHE	0	-0.052	-0.049	44.774	-0.024	-0.024	0.000	0.000	0.000	0.000
392	A	392	TYR	0	-0.037	-0.028	44.058	-0.048	-0.048	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.050	0.018	46.192	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.912	0.950	48.427	6.010	6.010	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.011	0.006	45.395	0.038	0.038	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.005	-0.014	46.533	0.023	0.023	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.863	0.950	50.034	5.701	5.701	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.081	-0.044	50.085	0.117	0.117	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.005	0.013	50.543	-0.018	-0.018	0.000	0.000	0.000	0.000
400	A	400	MET	0	-0.035	0.016	45.188	-0.155	-0.155	0.000	0.000	0.000	0.000
401	A	401	PRO	0	-0.001	0.016	45.577	0.147	0.147	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.022	0.024	47.768	-0.044	-0.044	0.000	0.000	0.000	0.000
403	A	403	HIS	1	0.785	0.847	43.399	6.487	6.487	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.086	0.036	43.059	0.163	0.163	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.012	0.016	39.587	-0.163	-0.163	0.000	0.000	0.000	0.000
406	A	406	PHE	0	-0.023	-0.018	33.434	0.147	0.147	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.083	0.051	35.084	-0.155	-0.155	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.047	0.006	31.531	0.154	0.154	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.063	0.036	31.648	-0.275	-0.275	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.007	-0.005	26.640	-0.050	-0.050	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.750	-0.868	26.533	-10.500	-10.500	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.842	0.919	29.093	7.905	7.905	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.062	0.031	28.750	0.053	0.053	0.000	0.000	0.000	0.000
414	A	414	ILE	0	-0.018	-0.018	24.523	-0.065	-0.065	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.811	0.905	28.375	8.344	8.344	0.000	0.000	0.000	0.000
416	A	416	GLN	0	0.029	0.012	30.835	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	417	MET	0	0.003	0.013	28.200	-0.030	-0.030	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.037	-0.028	25.793	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.873	-0.932	30.524	-8.064	-8.064	0.000	0.000	0.000	0.000
420	A	420	LEU	0	-0.020	0.010	27.747	0.057	0.057	0.000	0.000	0.000	0.000
421	A	421	PRO	0	0.012	-0.004	32.344	0.130	0.130	0.000	0.000	0.000	0.000
422	A	422	ASN	0	0.001	-0.012	32.586	0.146	0.146	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.064	0.035	31.085	-0.309	-0.309	0.000	0.000	0.000	0.000
424	A	424	ARG	1	0.753	0.850	29.206	8.239	8.239	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.788	-0.862	27.309	-10.583	-10.583	0.000	0.000	0.000	0.000
426	A	426	VAL	0	0.012	0.023	25.156	-0.501	-0.501	0.000	0.000	0.000	0.000
427	A	427	ILE	0	0.032	0.026	23.858	-0.369	-0.369	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.042	-0.003	17.656	0.043	0.043	0.000	0.000	0.000	0.000
429	A	429	PHE	0	0.033	0.004	19.012	-0.058	-0.058	0.000	0.000	0.000	0.000
430	A	430	PRO	0	-0.001	0.007	24.291	0.156	0.156	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.873	0.923	25.883	10.269	10.269	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.757	-0.866	30.664	-8.367	-8.367	0.000	0.000	0.000	0.000
433	A	433	ARG	1	0.975	0.986	34.294	7.149	7.149	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.782	0.860	33.479	8.523	8.523	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.734	0.871	28.734	9.591	9.591	0.000	0.000	0.000	0.000
436	A	436	LEU	0	0.070	0.024	30.877	-0.067	-0.067	0.000	0.000	0.000	0.000
437	A	437	THR	0	0.027	0.021	27.848	-0.123	-0.123	0.000	0.000	0.000	0.000
438	A	438	PRO	-1	-0.869	-0.905	23.951	-10.681	-10.681	0.000	0.000	0.000	0.000

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