FMO DATABASE

FMODB ID: 8Q19Y

Calculation Name: 6F47-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F47

Chain ID: A

ChEMBL ID:

UniProt ID: P0DPK1

Base Structure: X-ray

Registration Date: 2025-10-06

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7586486.740574
FMO2-HF: Nuclear repulsion	7424672.186248
FMO2-HF: Total energy	-161814.554326
FMO2-MP2: Total energy	-162296.612233

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.
-82.98	-79.725	0.434	-1.677	-2.013	-0.016

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 : 0.824 / q_NPA : 0.900

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	LEU	0	0.065	0.044	2.711	-5.453	-2.198	0.434	-1.677	-2.013	-0.016
4	A	4	GLU	-1	-0.866	-0.942	5.214	-26.652	-26.652	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.006	-0.001	6.675	-0.350	-0.350	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.074	-0.025	9.510	-0.439	-0.439	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.863	0.903	11.613	18.040	18.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.006	13.537	-0.355	-0.355	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.012	0.013	17.773	0.322	0.322	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.015	-0.002	21.545	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.025	-0.020	23.770	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.789	-0.870	18.965	-13.510	-13.510	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.021	-0.009	20.089	0.209	0.209	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.007	-0.004	20.136	-0.484	-0.484	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.755	-0.867	15.587	-15.895	-15.895	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.034	-0.016	17.498	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.099	-0.045	11.478	-0.439	-0.439	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.060	-0.043	10.702	-1.835	-1.835	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.014	0.023	14.533	0.200	0.200	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.002	-0.001	18.180	0.373	0.373	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	-0.010	20.926	0.102	0.102	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.002	0.005	22.473	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.968	0.984	24.269	10.934	10.934	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.018	0.008	26.164	-0.375	-0.375	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.067	0.028	24.477	0.237	0.237	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.873	0.955	27.133	10.505	10.505	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.054	-0.024	29.589	0.562	0.562	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.003	-0.004	32.285	0.333	0.333	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.877	-0.920	33.765	-8.930	-8.930	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.945	0.953	36.219	7.059	7.059	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.027	-0.014	36.429	0.136	0.136	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.008	-0.008	33.647	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.943	0.978	35.285	7.482	7.482	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.021	-0.013	36.176	0.173	0.173	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.791	0.914	33.091	8.712	8.712	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.014	0.030	30.526	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.066	-0.048	27.244	0.269	0.269	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.030	0.007	26.671	0.260	0.260	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.780	0.884	22.372	11.527	11.527	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.007	-0.002	20.483	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.027	0.009	17.210	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.004	0.000	11.688	-0.673	-0.673	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.030	0.026	12.609	-0.881	-0.881	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.022	0.008	8.671	-1.797	-1.797	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.952	0.989	6.939	34.768	34.768	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.023	-0.003	9.892	-0.360	-0.360	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.000	12.538	1.316	1.316	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.017	-0.008	14.461	-0.277	-0.277	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.006	0.013	17.188	0.385	0.385	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.034	-0.007	19.666	0.075	0.075	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.019	0.008	22.487	0.312	0.312	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.866	-0.935	25.529	-9.744	-9.744	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.786	0.878	28.503	8.639	8.639	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.074	-0.049	27.939	0.157	0.157	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.026	-0.001	30.885	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.022	0.016	29.280	0.267	0.267	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.032	0.021	32.278	0.094	0.094	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.032	-0.006	34.954	0.046	0.046	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.007	-0.007	37.372	0.132	0.132	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.009	-0.008	33.420	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.012	0.012	36.488	-0.168	-0.168	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.843	-0.909	38.084	-7.298	-7.298	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.009	-0.008	35.274	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.075	-0.052	39.332	0.051	0.051	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.019	0.007	42.507	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.036	-0.013	43.059	0.100	0.100	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.013	0.010	45.612	0.088	0.088	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.965	-0.970	46.231	-6.769	-6.769	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.030	-0.035	48.058	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.008	0.009	43.731	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.025	-0.017	42.010	0.095	0.095	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.928	-0.964	38.139	-8.448	-8.448	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.021	-0.017	42.512	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.782	-0.879	39.322	-8.083	-8.083	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.039	-0.013	39.018	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.014	0.011	36.787	0.183	0.183	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.031	0.005	38.566	-0.250	-0.250	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.082	0.031	38.397	0.243	0.243	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.004	0.017	38.130	-0.265	-0.265	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.036	-0.027	37.906	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.024	0.025	29.687	-0.171	-0.171	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.014	0.007	28.006	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.023	-0.013	31.529	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.025	0.006	33.746	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.011	-0.031	30.197	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.019	0.028	29.120	-0.266	-0.266	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.748	-0.871	29.238	-9.172	-9.172	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.785	0.892	27.099	9.623	9.623	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.821	-0.908	23.978	-12.407	-12.407	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.888	-0.944	24.573	-10.120	-10.120	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.007	-0.005	23.855	-0.354	-0.354	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.036	-0.008	19.136	-0.492	-0.492	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.024	-0.037	20.539	-1.206	-1.206	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.021	0.012	21.114	-0.393	-0.393	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.028	-0.027	18.767	-0.411	-0.411	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.012	0.002	15.592	-0.901	-0.901	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.828	0.917	16.794	11.487	11.487	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	0.000	18.883	-0.324	-0.324	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.007	-0.007	14.602	-0.528	-0.528	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.847	-0.919	13.545	-19.052	-19.052	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.796	0.903	15.119	13.016	13.016	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.051	-0.002	15.467	-0.274	-0.274	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.822	0.888	8.180	28.199	28.199	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.067	-0.039	13.023	-0.820	-0.820	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.924	0.978	15.593	15.992	15.992	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.029	0.006	13.428	-1.135	-1.135	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.843	-0.927	13.634	-18.662	-18.662	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.034	0.023	15.527	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.878	-0.937	8.637	-33.680	-33.680	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.959	0.977	10.712	24.371	24.371	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.025	0.005	11.765	-0.235	-0.235	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.041	0.020	11.693	0.272	0.272	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.910	-0.963	6.425	-43.163	-43.163	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.049	0.002	9.313	-0.223	-0.223	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.026	0.021	12.125	0.579	0.579	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.050	-0.018	9.063	-0.318	-0.318	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.061	-0.059	8.681	1.017	1.017	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.077	-0.042	10.662	1.062	1.062	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.016	0.013	13.737	1.094	1.094	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.008	0.009	16.190	0.320	0.320	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.027	-0.014	19.702	-0.460	-0.460	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	0.011	19.748	0.587	0.587	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.060	0.039	22.654	0.367	0.367	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.008	-0.008	24.986	-0.520	-0.520	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.008	-0.001	27.150	0.597	0.597	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.012	-0.012	27.883	-0.146	-0.146	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.067	0.051	28.359	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.026	0.010	23.496	-0.439	-0.439	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.006	0.009	19.933	0.289	0.289	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.024	-0.032	21.958	-0.426	-0.426	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.038	-0.017	18.037	0.122	0.122	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.008	-0.021	22.349	0.653	0.653	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.817	-0.871	23.145	-11.659	-11.659	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.003	0.000	23.809	0.169	0.169	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.779	-0.875	19.317	-13.870	-13.870	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.061	-0.056	18.985	-0.752	-0.752	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.032	0.026	18.791	0.710	0.710	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.001	-0.004	21.521	-0.287	-0.287	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.012	-0.011	20.335	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.008	-0.009	23.239	0.111	0.111	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.819	-0.898	25.640	-10.663	-10.663	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.017	-0.009	28.258	0.306	0.306	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.053	-0.032	31.748	0.070	0.070	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.006	0.020	29.464	0.244	0.244	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.044	-0.029	25.152	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.005	0.014	22.182	0.106	0.106	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.004	-0.005	19.691	-0.460	-0.460	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.020	-0.015	21.153	0.472	0.472	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.011	0.018	15.882	-0.552	-0.552	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.014	-0.003	14.551	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.027	-0.007	15.837	-0.645	-0.645	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.002	-0.014	14.231	1.432	1.432	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.014	-0.009	16.753	0.774	0.774	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.003	0.011	18.011	-0.535	-0.535	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.005	-0.007	18.087	0.575	0.575	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.011	-0.034	21.931	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.089	0.043	25.320	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.044	-0.013	27.751	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.056	0.022	30.671	0.078	0.078	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.003	-0.004	33.629	0.026	0.026	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.770	-0.881	36.631	-8.439	-8.439	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.008	-0.014	33.945	-0.301	-0.301	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.060	0.029	32.898	-0.306	-0.306	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.051	-0.010	33.273	-0.274	-0.274	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.028	-0.030	28.120	-0.592	-0.592	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.015	28.528	0.191	0.191	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.002	-0.033	24.513	-0.510	-0.510	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.062	-0.063	26.806	0.542	0.542	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.005	-0.002	25.478	-0.371	-0.371	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.039	-0.010	25.498	0.528	0.528	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.024	-0.047	27.182	0.690	0.690	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.021	-0.029	29.109	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.015	0.012	31.383	0.183	0.183	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.066	0.025	26.319	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.029	0.008	26.119	-0.420	-0.420	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.085	-0.045	27.169	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.005	-0.023	28.167	-0.189	-0.189	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.003	0.002	25.504	0.084	0.084	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.823	-0.875	23.868	-11.944	-11.944	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.004	0.000	21.853	-0.889	-0.889	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.072	-0.054	22.822	0.453	0.453	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.054	0.041	20.761	-0.400	-0.400	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.049	-0.033	20.979	0.912	0.912	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.764	-0.850	21.806	-11.722	-11.722	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.024	-0.018	22.416	0.206	0.206	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.029	0.017	24.846	0.075	0.075	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.023	-0.008	23.094	0.043	0.043	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.025	-0.008	26.642	0.037	0.037	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.059	-0.022	24.417	0.033	0.033	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.004	0.000	26.494	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.028	0.024	29.903	0.370	0.370	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.020	-0.010	29.233	-0.199	-0.199	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.826	0.914	33.201	8.796	8.796	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.010	0.007	35.169	-0.240	-0.240	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.057	-0.045	33.052	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.775	-0.853	38.176	-7.366	-7.366	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.911	-0.973	36.799	-8.658	-8.658	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.070	-0.031	39.765	0.174	0.174	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.007	-0.018	36.696	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.025	0.002	41.572	0.220	0.220	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.043	-0.008	38.772	0.381	0.381	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.063	0.021	40.689	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.972	0.983	43.094	6.734	6.734	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.032	0.023	46.123	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	0.001	49.266	0.059	0.059	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.018	-0.007	52.994	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.004	0.000	54.938	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.022	-0.003	51.478	0.063	0.063	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.011	0.010	53.253	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.016	-0.013	50.380	-0.170	-0.170	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.890	0.949	45.804	6.872	6.872	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.006	0.013	42.022	-0.110	-0.110	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.011	0.004	45.646	0.127	0.127	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.854	0.932	43.604	7.067	7.067	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.844	0.914	41.104	7.434	7.434	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.766	-0.863	40.609	-7.427	-7.427	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.005	-0.018	35.242	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.067	0.050	33.226	0.048	0.048	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.033	-0.009	29.959	-0.183	-0.183	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.660	-0.807	24.981	-12.575	-12.575	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.048	0.029	25.105	-0.206	-0.206	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.041	0.011	21.155	-0.396	-0.396	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.039	-0.049	22.502	-0.515	-0.515	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.040	-0.016	25.026	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.014	0.011	19.387	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.016	-0.006	19.781	-0.702	-0.702	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.729	0.850	22.064	11.106	11.106	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.781	-0.873	23.631	-11.616	-11.616	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.009	0.007	17.156	-0.273	-0.273	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.006	0.024	20.087	-0.526	-0.526	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.778	0.875	22.100	11.523	11.523	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.025	0.016	18.852	0.083	0.083	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.005	-0.021	17.663	-0.590	-0.590	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.799	0.872	19.814	12.735	12.735	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.012	-0.002	22.996	0.560	0.560	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.006	0.019	16.711	0.207	0.207	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.039	14.996	-0.236	-0.236	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.036	0.051	21.209	0.375	0.375	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.039	-0.021	22.961	0.501	0.501	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.022	-0.002	26.419	0.281	0.281	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.008	-0.030	28.157	0.641	0.641	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.951	0.972	29.780	10.625	10.625	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.015	0.001	33.301	0.179	0.179	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.025	-0.007	34.044	0.272	0.272	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.024	0.021	36.443	-0.216	-0.216	0.000	0.000	0.000	0.000
246	A	246	TYR	0	0.010	0.004	37.095	0.060	0.060	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.001	-0.010	39.111	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.011	-0.030	38.066	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.861	-0.911	43.344	-6.680	-6.680	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.078	-0.042	45.469	0.052	0.052	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.002	0.015	42.195	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.885	0.941	41.685	6.729	6.729	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.002	-0.001	36.335	-0.073	-0.073	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.831	-0.906	40.193	-6.925	-6.925	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.005	-0.019	40.626	-0.184	-0.184	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.004	0.005	41.780	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.944	0.972	42.424	7.428	7.428	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.078	0.054	43.662	0.173	0.173	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.034	-0.018	45.296	-0.090	-0.090	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.015	-0.010	44.873	-0.199	-0.199	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.001	-0.010	41.574	-0.100	-0.100	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	0.004	34.947	0.026	0.026	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.017	0.014	34.085	0.013	0.013	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.036	-0.004	32.349	-0.211	-0.211	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.737	-0.842	27.437	-11.824	-11.824	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.740	-0.851	29.590	-10.948	-10.948	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.054	-0.015	31.456	-0.119	-0.119	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.016	28.128	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.014	-0.028	25.668	-0.503	-0.503	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.009	0.004	26.968	-0.346	-0.346	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.049	0.046	29.215	-0.203	-0.203	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.050	0.033	30.056	0.394	0.394	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.085	-0.062	32.399	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.787	-0.872	35.823	-8.480	-8.480	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.000	-0.003	32.160	0.063	0.063	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.873	0.930	32.595	9.626	9.626	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.005	0.008	35.305	0.088	0.088	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.009	0.021	33.044	0.195	0.195	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.040	0.020	36.674	-0.108	-0.108	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.037	-0.001	36.209	-0.132	-0.132	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.007	0.001	36.587	-0.169	-0.169	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.000	0.013	34.796	-0.094	-0.094	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.031	0.015	31.121	-0.171	-0.171	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.970	0.984	32.348	8.401	8.401	0.000	0.000	0.000	0.000
285	A	285	LYS	1	1.023	1.017	33.733	8.111	8.111	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.024	0.009	29.608	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.000	0.000	28.453	-0.248	-0.248	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.968	-0.984	29.902	-8.897	-8.897	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.023	-0.025	31.678	0.014	0.014	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.008	0.010	26.567	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.870	0.910	27.505	10.242	10.242	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.015	0.016	28.844	0.026	0.026	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.009	0.017	28.853	0.272	0.272	0.000	0.000	0.000	0.000
294	A	294	TYR	0	0.020	-0.019	21.265	-0.344	-0.344	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.044	-0.035	26.633	-0.220	-0.220	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.019	0.000	29.016	0.170	0.170	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.020	0.015	25.633	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.040	-0.027	23.711	-0.252	-0.252	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.069	-0.044	26.727	0.049	0.049	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.928	-0.972	30.382	-9.292	-9.292	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.792	0.888	25.339	11.884	11.884	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.006	0.021	21.122	-0.161	-0.161	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.038	-0.022	25.259	-0.596	-0.596	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.024	-0.027	28.033	0.355	0.355	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.059	-0.017	22.645	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.031	-0.034	26.094	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.008	0.000	22.868	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.943	-0.972	19.736	-15.205	-15.205	0.000	0.000	0.000	0.000
309	A	309	ASN	0	0.009	-0.010	18.306	-0.571	-0.571	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.813	-0.918	13.212	-22.401	-22.401	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.011	0.003	14.181	-1.252	-1.252	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.042	0.029	16.529	-0.148	-0.148	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.852	0.923	12.249	22.389	22.389	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.012	-0.004	8.793	-2.359	-2.359	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.027	0.020	13.024	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.921	0.963	15.717	17.158	17.158	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.028	0.007	9.959	-0.877	-0.877	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.768	0.888	13.009	16.115	16.115	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.010	0.001	15.247	0.584	0.584	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.013	0.009	17.605	-0.160	-0.160	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.002	0.005	19.029	0.949	0.949	0.000	0.000	0.000	0.000
322	A	322	GLN	0	-0.034	-0.016	20.616	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.006	0.004	23.388	0.292	0.292	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.915	0.946	23.617	10.141	10.141	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.051	0.026	23.285	0.185	0.185	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.022	0.020	25.479	0.414	0.414	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.108	-0.055	27.405	0.497	0.497	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.022	0.014	22.034	-0.332	-0.332	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.977	0.978	25.338	10.841	10.841	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.047	0.029	23.247	-0.570	-0.570	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.863	-0.927	21.734	-13.463	-13.463	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.012	-0.019	23.554	-0.089	-0.089	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.041	0.028	24.737	0.011	0.011	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.803	-0.893	19.325	-15.784	-15.784	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.012	-0.002	20.559	-0.507	-0.507	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.819	-0.906	22.231	-11.079	-11.079	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.811	0.897	19.854	15.202	15.202	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.875	0.951	14.093	20.314	20.314	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.022	0.014	19.811	-0.144	-0.144	0.000	0.000	0.000	0.000
340	A	340	ASN	0	0.036	-0.005	22.765	0.211	0.211	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.041	-0.029	18.445	0.176	0.176	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.003	-0.007	17.544	0.073	0.073	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.033	-0.009	21.260	0.264	0.264	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.009	-0.009	24.960	0.446	0.446	0.000	0.000	0.000	0.000
345	A	345	VAL	0	-0.052	-0.010	22.023	0.259	0.259	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.013	0.004	18.628	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	347	ASN	0	0.037	0.011	22.148	0.425	0.425	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.741	-0.843	24.387	-11.534	-11.534	0.000	0.000	0.000	0.000
349	A	349	SER	0	-0.014	-0.016	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ASN	0	-0.096	-0.054	24.591	0.436	0.436	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.001	-0.007	19.499	-0.338	-0.338	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.028	0.014	23.242	-0.254	-0.254	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.030	0.018	26.146	-0.363	-0.363	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.778	0.875	20.756	14.455	14.455	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.034	-0.027	17.847	-0.421	-0.421	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.060	-0.006	23.340	0.243	0.243	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.023	-0.003	23.927	0.247	0.247	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.027	0.003	28.083	0.015	0.015	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.007	-0.015	29.293	-0.092	-0.092	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.909	0.965	31.832	9.770	9.770	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.954	0.980	34.631	7.782	7.782	0.000	0.000	0.000	0.000
362	A	362	HIS	1	0.810	0.871	36.363	8.173	8.173	0.000	0.000	0.000	0.000
363	A	363	TYR	0	0.049	0.034	31.892	0.118	0.118	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.020	0.011	35.090	-0.050	-0.050	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.856	0.925	36.874	8.451	8.451	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.889	-0.949	40.279	-7.019	-7.019	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.750	0.829	43.128	7.432	7.432	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.006	0.009	42.067	-0.201	-0.201	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.036	-0.033	40.397	0.135	0.135	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.873	-0.929	40.645	-7.256	-7.256	0.000	0.000	0.000	0.000
371	A	371	PRO	0	-0.065	-0.041	36.901	-0.128	-0.128	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.030	0.007	34.080	0.170	0.170	0.000	0.000	0.000	0.000
373	A	373	TYR	0	0.033	0.005	31.748	-0.256	-0.256	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.022	0.003	30.450	0.063	0.063	0.000	0.000	0.000	0.000
375	A	375	ASN	0	0.073	0.042	29.330	-0.649	-0.649	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.037	-0.025	24.148	-0.087	-0.087	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.002	-0.003	24.001	-0.514	-0.514	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.805	-0.874	25.703	-10.061	-10.061	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.846	-0.934	23.799	-12.570	-12.570	0.000	0.000	0.000	0.000
380	A	380	ASN	0	-0.114	-0.048	26.713	0.011	0.011	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.023	-0.010	29.636	0.329	0.329	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.093	-0.078	22.832	-0.255	-0.255	0.000	0.000	0.000	0.000
383	A	383	SER	0	0.075	0.048	23.718	-0.450	-0.450	0.000	0.000	0.000	0.000
384	A	384	THR	0	0.026	-0.002	18.134	0.038	0.038	0.000	0.000	0.000	0.000
385	A	385	LEU	0	0.010	-0.002	17.972	-0.345	-0.345	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.884	-0.927	20.866	-11.685	-11.685	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.015	0.022	23.835	0.312	0.312	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.057	0.010	25.282	0.072	0.072	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.108	-0.047	28.103	0.628	0.628	0.000	0.000	0.000	0.000
390	A	390	ILE	0	0.009	0.010	27.308	-0.144	-0.144	0.000	0.000	0.000	0.000
391	A	391	SER	0	0.015	-0.033	28.365	0.525	0.525	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.088	-0.037	29.155	0.350	0.350	0.000	0.000	0.000	0.000
393	A	393	GLN	0	-0.021	-0.025	30.874	0.090	0.090	0.000	0.000	0.000	0.000
394	A	394	GLY	0	-0.010	0.003	33.519	0.235	0.235	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.001	-0.004	32.420	0.244	0.244	0.000	0.000	0.000	0.000
396	A	396	ASN	0	0.029	0.017	30.974	-0.077	-0.077	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.941	-0.980	31.703	-8.847	-8.847	0.000	0.000	0.000	0.000
398	A	398	PHE	0	0.002	-0.001	30.146	0.307	0.307	0.000	0.000	0.000	0.000
399	A	399	GLN	0	-0.041	-0.007	33.327	0.346	0.346	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.058	0.041	32.737	0.186	0.186	0.000	0.000	0.000	0.000
401	A	401	GLN	0	0.014	0.007	30.486	-0.294	-0.294	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.055	-0.008	33.707	0.142	0.142	0.000	0.000	0.000	0.000
403	A	403	LEU	0	0.024	0.008	37.501	-0.061	-0.061	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.854	-0.923	38.866	-7.433	-7.433	0.000	0.000	0.000	0.000
405	A	405	SER	0	-0.050	-0.025	36.109	0.100	0.100	0.000	0.000	0.000	0.000
406	A	406	SER	0	-0.008	-0.019	37.752	-0.070	-0.070	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.018	-0.009	33.335	0.077	0.077	0.000	0.000	0.000	0.000
408	A	408	PHE	0	-0.065	-0.034	32.128	-0.245	-0.245	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.907	-0.950	35.703	-8.181	-8.181	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.941	0.959	38.479	6.716	6.716	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.008	0.001	37.026	0.025	0.025	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-1.010	-1.000	41.474	-6.574	-6.574	0.000	0.000	0.000	0.000
413	A	413	SER	-1	-0.957	-0.975	43.782	-6.855	-6.855	0.000	0.000	0.000	0.000

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