FMO DATABASE

FMODB ID: 974Z2

Calculation Name: 3EPH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyrophosphate | magnesium ion | zinc ion

Ligand 3-letter code: PPV | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EPH

Chain ID: A

ChEMBL ID:

UniProt ID: P07884

Base Structure: X-ray

Registration Date: 2025-10-04

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	409
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7392798.608134
FMO2-HF: Nuclear repulsion	7224150.233673
FMO2-HF: Total energy	-168648.374461
FMO2-MP2: Total energy	-169141.326484

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
53.383	60.826	3.372	-5.094	-5.719	-0.045

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.920

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	15	LYS	1	0.852	0.940	2.718	68.594	70.244	0.069	-0.590	-1.128	-0.001
187	A	199	PHE	0	0.043	0.001	4.489	0.637	0.717	-0.001	-0.008	-0.071	0.000
188	A	200	ASP	-1	-0.848	-0.896	2.687	-73.070	-68.891	0.768	-2.375	-2.571	-0.017
189	A	201	THR	0	-0.003	-0.011	4.654	1.388	1.420	-0.001	-0.018	-0.013	0.000
329	A	341	ASN	0	-0.087	-0.058	2.198	-31.240	-29.738	2.537	-2.103	-1.936	-0.027
4	A	16	VAL	0	0.013	0.014	5.840	4.137	4.137	0.000	0.000	0.000	0.000
5	A	17	ILE	0	0.027	0.020	9.314	-0.757	-0.757	0.000	0.000	0.000	0.000
6	A	18	VAL	0	-0.015	-0.002	12.103	1.125	1.125	0.000	0.000	0.000	0.000
7	A	19	ILE	0	-0.009	0.008	15.111	0.089	0.089	0.000	0.000	0.000	0.000
8	A	20	ALA	0	0.021	0.010	18.475	0.725	0.725	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.052	-0.003	20.828	0.094	0.094	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.050	-0.014	24.443	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.014	-0.016	27.527	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	24	GLY	0	0.058	0.018	30.012	0.061	0.061	0.000	0.000	0.000	0.000
13	A	25	VAL	0	-0.036	0.001	26.762	0.169	0.169	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.087	0.041	27.251	-0.222	-0.222	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.803	0.902	22.478	12.489	12.489	0.000	0.000	0.000	0.000
16	A	28	SER	0	0.043	0.020	22.754	-0.628	-0.628	0.000	0.000	0.000	0.000
17	A	29	GLN	0	0.066	0.059	23.956	-0.508	-0.508	0.000	0.000	0.000	0.000
18	A	30	LEU	0	0.029	0.017	20.244	-0.261	-0.261	0.000	0.000	0.000	0.000
19	A	31	SER	0	-0.067	-0.060	19.552	-0.669	-0.669	0.000	0.000	0.000	0.000
20	A	32	ILE	0	0.017	0.025	19.793	-0.828	-0.828	0.000	0.000	0.000	0.000
21	A	33	GLN	0	0.081	0.041	21.403	-0.283	-0.283	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.028	-0.026	16.433	-0.434	-0.434	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.023	-0.013	16.932	-0.994	-0.994	0.000	0.000	0.000	0.000
24	A	36	GLN	0	0.051	0.023	18.033	-0.490	-0.490	0.000	0.000	0.000	0.000
25	A	37	LYS	1	0.903	0.968	17.221	15.626	15.626	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.031	-0.028	12.982	-0.434	-0.434	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.031	0.028	13.622	-0.430	-0.430	0.000	0.000	0.000	0.000
28	A	40	GLY	0	0.022	-0.003	14.359	-1.627	-1.627	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.781	-0.880	15.563	-15.700	-15.700	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.034	0.029	16.902	-1.084	-1.084	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.027	-0.025	15.119	0.503	0.503	0.000	0.000	0.000	0.000
32	A	44	ASN	0	0.011	-0.004	19.078	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	45	SER	0	0.003	-0.026	19.725	-0.262	-0.262	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.868	-0.933	21.851	-10.966	-10.966	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.002	-0.011	25.510	0.001	0.001	0.000	0.000	0.000	0.000
36	A	48	MET	0	-0.044	0.006	27.394	0.335	0.335	0.000	0.000	0.000	0.000
37	A	49	GLN	0	0.001	-0.008	27.298	0.124	0.124	0.000	0.000	0.000	0.000
38	A	50	VAL	0	-0.041	-0.017	25.590	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	51	TYR	0	0.007	0.016	28.236	0.011	0.011	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.861	0.913	32.005	8.831	8.831	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.851	-0.917	34.014	-8.436	-8.436	0.000	0.000	0.000	0.000
42	A	54	ILE	0	-0.031	-0.008	34.836	-0.282	-0.282	0.000	0.000	0.000	0.000
43	A	55	PRO	0	0.010	-0.002	34.315	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.010	-0.010	34.935	-0.279	-0.279	0.000	0.000	0.000	0.000
45	A	57	ILE	0	0.003	-0.013	36.750	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.077	-0.035	31.897	-0.199	-0.199	0.000	0.000	0.000	0.000
47	A	59	ASN	0	-0.062	-0.041	31.167	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.814	0.924	29.620	9.515	9.515	0.000	0.000	0.000	0.000
49	A	61	HIS	0	-0.032	-0.012	27.413	0.235	0.235	0.000	0.000	0.000	0.000
50	A	62	PRO	0	0.096	0.061	29.794	-0.203	-0.203	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.032	-0.010	30.583	-0.262	-0.262	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.027	-0.014	30.716	-0.325	-0.325	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.863	-0.920	30.306	-9.730	-9.730	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.801	0.879	26.398	11.057	11.057	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.890	-0.947	25.109	-11.743	-11.743	0.000	0.000	0.000	0.000
56	A	68	GLY	0	0.002	0.010	25.659	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	69	ILE	0	-0.041	-0.013	20.384	-0.469	-0.469	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.001	0.009	20.831	0.334	0.334	0.000	0.000	0.000	0.000
59	A	71	HIS	0	-0.044	-0.039	21.284	-0.463	-0.463	0.000	0.000	0.000	0.000
60	A	72	HIS	1	0.847	0.914	19.275	16.310	16.310	0.000	0.000	0.000	0.000
61	A	73	VAL	0	0.007	0.003	19.843	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	74	MET	0	0.005	0.012	22.965	0.112	0.112	0.000	0.000	0.000	0.000
63	A	75	ASN	0	-0.040	-0.015	26.090	0.171	0.171	0.000	0.000	0.000	0.000
64	A	76	HIS	0	-0.030	-0.028	25.611	0.282	0.282	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.048	-0.011	28.718	0.226	0.226	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.746	-0.857	31.365	-8.237	-8.237	0.000	0.000	0.000	0.000
67	A	79	TRP	0	-0.020	-0.031	35.057	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.033	-0.019	37.484	0.078	0.078	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.812	-0.879	31.842	-9.869	-9.869	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.828	-0.917	33.010	-8.644	-8.644	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.052	-0.052	23.843	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	84	TYR	0	0.015	-0.006	26.771	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	85	SER	0	0.020	-0.001	22.482	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	86	HIS	0	0.009	0.003	21.815	-0.204	-0.204	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.787	0.898	22.312	10.496	10.496	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.045	0.024	17.844	-0.466	-0.466	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.838	-0.907	17.072	-16.513	-16.513	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.009	-0.021	17.541	-0.718	-0.718	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.742	-0.825	18.934	-12.871	-12.871	0.000	0.000	0.000	0.000
80	A	92	CYS	0	-0.043	-0.013	16.128	-0.847	-0.847	0.000	0.000	0.000	0.000
81	A	93	MET	0	0.006	0.003	12.946	-1.729	-1.729	0.000	0.000	0.000	0.000
82	A	94	ASN	0	0.020	0.006	14.377	-1.269	-1.269	0.000	0.000	0.000	0.000
83	A	95	ALA	0	0.004	0.002	16.228	-0.309	-0.309	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.021	-0.018	10.347	-0.529	-0.529	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.916	-0.958	10.452	-25.744	-25.744	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.896	-0.950	12.354	-17.277	-17.277	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.027	-0.006	13.172	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	100	HIS	0	-0.041	-0.038	7.630	-1.006	-1.006	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.882	0.946	10.681	18.470	18.470	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.811	0.903	12.728	18.023	18.023	0.000	0.000	0.000	0.000
91	A	103	GLY	0	-0.016	0.000	11.025	0.606	0.606	0.000	0.000	0.000	0.000
92	A	104	LYS	1	0.853	0.937	12.086	17.592	17.592	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.014	-0.001	8.820	-2.629	-2.629	0.000	0.000	0.000	0.000
94	A	106	PRO	0	-0.026	-0.010	10.417	2.208	2.208	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.010	0.009	12.570	-1.373	-1.373	0.000	0.000	0.000	0.000
96	A	108	VAL	0	-0.009	0.001	14.302	1.290	1.290	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.059	0.016	16.862	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.040	0.025	20.281	0.361	0.361	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.006	-0.001	23.240	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	112	THR	0	0.006	-0.002	24.452	0.274	0.274	0.000	0.000	0.000	0.000
101	A	113	HIS	0	0.051	0.014	21.202	-0.662	-0.662	0.000	0.000	0.000	0.000
102	A	114	TYR	0	-0.027	-0.003	20.954	-0.561	-0.561	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.067	0.013	20.735	-0.211	-0.211	0.000	0.000	0.000	0.000
104	A	116	LEU	0	0.037	0.015	16.407	-0.498	-0.498	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.024	-0.015	15.856	-0.606	-0.606	0.000	0.000	0.000	0.000
106	A	118	THR	0	-0.039	-0.026	15.300	-0.644	-0.644	0.000	0.000	0.000	0.000
107	A	119	LEU	0	0.020	-0.007	11.811	-0.723	-0.723	0.000	0.000	0.000	0.000
108	A	120	PHE	0	-0.001	-0.007	11.112	-1.610	-1.610	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.059	-0.028	11.509	1.194	1.194	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.855	0.944	15.216	14.765	14.765	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.880	0.934	15.989	16.387	16.387	0.000	0.000	0.000	0.000
112	A	124	VAL	0	0.062	0.024	20.611	-0.313	-0.313	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.848	-0.899	21.550	-12.278	-12.278	0.000	0.000	0.000	0.000
114	A	126	THR	0	-0.011	-0.009	23.408	0.350	0.350	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.862	0.929	24.783	11.492	11.492	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.003	-0.019	24.271	0.226	0.226	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.030	0.005	26.406	0.045	0.045	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.886	-0.932	28.669	-9.560	-9.560	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.919	0.942	32.097	9.038	9.038	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.916	0.962	35.243	7.315	7.315	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.014	0.004	35.752	0.149	0.149	0.000	0.000	0.000	0.000
122	A	134	THR	0	0.007	-0.009	39.547	0.209	0.209	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.848	0.904	43.014	6.575	6.575	0.000	0.000	0.000	0.000
124	A	136	LYS	1	1.026	0.996	45.623	6.456	6.456	0.000	0.000	0.000	0.000
125	A	137	GLN	0	-0.015	0.021	38.587	0.012	0.012	0.000	0.000	0.000	0.000
126	A	138	LEU	0	0.012	-0.004	40.224	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.779	-0.868	42.647	-6.544	-6.544	0.000	0.000	0.000	0.000
128	A	140	ILE	0	-0.054	-0.018	42.063	0.060	0.060	0.000	0.000	0.000	0.000
129	A	141	LEU	0	-0.070	-0.044	37.478	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.886	-0.956	40.955	-7.155	-7.155	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.013	0.000	43.278	0.216	0.216	0.000	0.000	0.000	0.000
132	A	144	THR	0	0.032	0.009	45.619	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.855	-0.917	48.096	-6.296	-6.296	0.000	0.000	0.000	0.000
134	A	146	PRO	0	-0.010	0.000	46.389	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.879	-0.955	44.457	-6.721	-6.721	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.038	0.027	45.055	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	149	ILE	0	0.033	0.036	39.112	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	150	TYR	0	-0.006	-0.026	38.250	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.030	-0.024	41.450	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.018	-0.006	41.261	0.065	0.065	0.000	0.000	0.000	0.000
141	A	153	LEU	0	0.017	0.009	34.877	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	154	VAL	0	-0.033	-0.032	38.650	-0.097	-0.097	0.000	0.000	0.000	0.000
143	A	155	LYS	1	0.861	0.939	40.763	6.926	6.926	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.088	-0.033	38.354	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.719	-0.848	32.602	-9.352	-9.352	0.000	0.000	0.000	0.000
146	A	158	PRO	0	0.071	0.023	36.028	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.884	-0.933	33.399	-8.553	-8.553	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.045	-0.032	29.797	-0.307	-0.307	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.018	0.024	33.188	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	162	THR	0	-0.010	0.004	35.280	0.147	0.147	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.882	0.941	28.277	10.238	10.238	0.000	0.000	0.000	0.000
152	A	164	TYR	0	-0.031	-0.010	29.499	-0.231	-0.231	0.000	0.000	0.000	0.000
153	A	165	HIS	0	0.007	0.005	35.606	0.134	0.134	0.000	0.000	0.000	0.000
154	A	166	PRO	0	0.024	0.009	38.970	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	167	ASN	0	0.021	0.001	41.449	0.087	0.087	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.882	-0.918	34.492	-8.882	-8.882	0.000	0.000	0.000	0.000
157	A	169	TYR	0	0.064	0.028	36.744	-0.235	-0.235	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.866	0.910	34.020	8.439	8.439	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.833	0.902	30.253	9.223	9.223	0.000	0.000	0.000	0.000
160	A	172	VAL	0	0.017	0.008	33.229	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	173	GLN	0	0.074	0.036	35.704	0.122	0.122	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.812	0.886	27.291	10.171	10.171	0.000	0.000	0.000	0.000
163	A	175	MET	0	-0.024	-0.009	28.519	-0.308	-0.308	0.000	0.000	0.000	0.000
164	A	176	LEU	0	0.048	0.026	32.264	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.781	-0.857	31.976	-9.452	-9.452	0.000	0.000	0.000	0.000
166	A	178	ILE	0	-0.024	-0.016	27.482	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	179	TYR	0	0.014	0.024	30.831	0.026	0.026	0.000	0.000	0.000	0.000
168	A	180	TYR	0	-0.020	-0.019	33.227	0.073	0.073	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.845	0.914	31.259	9.430	9.430	0.000	0.000	0.000	0.000
170	A	182	THR	0	0.020	-0.011	27.739	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	183	GLY	0	-0.048	-0.012	30.631	0.021	0.021	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.789	0.884	26.186	10.833	10.833	0.000	0.000	0.000	0.000
173	A	185	LYS	1	0.943	0.984	31.192	8.577	8.577	0.000	0.000	0.000	0.000
174	A	186	PRO	0	0.025	0.016	28.376	-0.378	-0.378	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.046	-0.060	27.627	-0.466	-0.466	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.852	-0.921	27.588	-9.942	-9.942	0.000	0.000	0.000	0.000
177	A	189	THR	0	-0.008	-0.021	24.092	-0.461	-0.461	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.093	-0.055	23.249	-0.526	-0.526	0.000	0.000	0.000	0.000
179	A	191	ASN	0	-0.023	-0.012	22.771	-0.624	-0.624	0.000	0.000	0.000	0.000
180	A	192	GLU	-1	-0.783	-0.868	22.235	-11.568	-11.568	0.000	0.000	0.000	0.000
181	A	193	GLN	0	-0.080	-0.031	18.927	-0.681	-0.681	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.946	0.965	12.455	20.341	20.341	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.039	-0.017	15.019	-0.818	-0.818	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.006	0.000	9.258	-0.449	-0.449	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.025	-0.013	7.869	0.983	0.983	0.000	0.000	0.000	0.000
186	A	198	LYS	1	0.896	0.961	7.755	20.627	20.627	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.024	0.025	8.472	1.221	1.221	0.000	0.000	0.000	0.000
191	A	203	PHE	0	0.026	-0.009	10.721	1.840	1.840	0.000	0.000	0.000	0.000
192	A	204	LEU	0	0.039	0.022	14.345	0.620	0.620	0.000	0.000	0.000	0.000
193	A	205	TRP	0	-0.035	-0.037	16.997	0.579	0.579	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.016	0.013	20.592	0.179	0.179	0.000	0.000	0.000	0.000
195	A	207	TYR	0	-0.007	-0.022	23.399	0.382	0.382	0.000	0.000	0.000	0.000
196	A	208	SER	0	0.049	0.020	26.646	0.117	0.117	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.933	0.968	30.380	9.512	9.512	0.000	0.000	0.000	0.000
198	A	210	PRO	0	-0.002	0.004	33.312	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.821	-0.920	35.353	-8.096	-8.096	0.000	0.000	0.000	0.000
200	A	212	PRO	0	0.054	0.017	35.561	0.049	0.049	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.065	-0.003	31.480	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	214	PHE	0	-0.076	-0.067	35.016	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	215	GLN	0	0.020	0.017	37.963	0.081	0.081	0.000	0.000	0.000	0.000
204	A	216	ARG	1	0.917	0.941	32.052	9.485	9.485	0.000	0.000	0.000	0.000
205	A	217	LEU	0	-0.111	-0.067	33.268	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	218	ASP	-1	-0.757	-0.832	37.236	-7.663	-7.663	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.761	-0.876	40.117	-7.638	-7.638	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.903	0.961	32.471	9.281	9.281	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.078	-0.055	38.826	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.798	-0.875	40.851	-7.022	-7.022	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.820	-0.916	40.032	-7.984	-7.984	0.000	0.000	0.000	0.000
212	A	224	MET	0	-0.075	-0.047	37.747	-0.168	-0.168	0.000	0.000	0.000	0.000
213	A	225	LEU	0	-0.044	-0.030	41.119	0.028	0.028	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.934	-0.951	44.783	-6.876	-6.876	0.000	0.000	0.000	0.000
215	A	227	ARG	1	0.893	0.949	36.203	8.567	8.567	0.000	0.000	0.000	0.000
216	A	228	GLY	0	0.050	0.037	42.953	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	229	ALA	0	0.013	-0.003	41.720	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	230	LEU	0	0.006	-0.005	43.056	0.017	0.017	0.000	0.000	0.000	0.000
219	A	231	GLN	0	-0.016	-0.005	45.493	0.061	0.061	0.000	0.000	0.000	0.000
220	A	232	GLU	-1	-0.724	-0.860	39.034	-8.306	-8.306	0.000	0.000	0.000	0.000
221	A	233	ILE	0	-0.024	-0.008	42.977	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	234	LYS	1	0.932	0.965	44.582	6.493	6.493	0.000	0.000	0.000	0.000
223	A	235	GLN	0	0.011	0.016	41.300	0.057	0.057	0.000	0.000	0.000	0.000
224	A	236	LEU	0	-0.008	-0.012	39.431	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	237	TYR	0	0.007	-0.014	43.602	0.052	0.052	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.867	-0.929	47.097	-6.147	-6.147	0.000	0.000	0.000	0.000
227	A	239	TYR	0	0.011	0.007	40.920	0.023	0.023	0.000	0.000	0.000	0.000
228	A	240	TYR	0	-0.012	-0.011	44.294	0.005	0.005	0.000	0.000	0.000	0.000
229	A	241	SER	0	-0.005	-0.013	46.236	0.146	0.146	0.000	0.000	0.000	0.000
230	A	242	GLN	0	-0.074	-0.037	48.657	-0.121	-0.121	0.000	0.000	0.000	0.000
231	A	243	ASN	0	-0.050	-0.033	45.135	0.031	0.031	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.860	0.938	48.421	5.875	5.875	0.000	0.000	0.000	0.000
233	A	245	PHE	0	0.036	0.030	43.042	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	246	THR	0	0.023	0.009	47.272	0.087	0.087	0.000	0.000	0.000	0.000
235	A	247	PRO	0	-0.005	-0.009	46.305	-0.169	-0.169	0.000	0.000	0.000	0.000
236	A	248	GLU	-1	-0.835	-0.914	44.414	-6.711	-6.711	0.000	0.000	0.000	0.000
237	A	249	GLN	0	0.021	0.029	40.632	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	250	CYS	0	-0.069	-0.055	40.631	-0.216	-0.216	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.927	-0.939	38.185	-8.002	-8.002	0.000	0.000	0.000	0.000
240	A	252	ASN	0	-0.046	-0.035	36.332	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	253	GLY	0	0.008	0.006	34.166	0.063	0.063	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.030	0.018	34.709	-0.179	-0.179	0.000	0.000	0.000	0.000
243	A	255	TRP	0	0.023	0.028	35.978	0.040	0.040	0.000	0.000	0.000	0.000
244	A	256	GLN	0	-0.061	-0.032	32.893	0.044	0.044	0.000	0.000	0.000	0.000
245	A	257	VAL	0	0.017	0.000	34.488	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.149	-0.078	34.636	0.257	0.257	0.000	0.000	0.000	0.000
247	A	259	GLY	0	0.062	0.013	37.623	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	260	PHE	0	0.035	0.031	40.512	0.059	0.059	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.812	0.895	37.827	8.338	8.338	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.823	-0.902	40.691	-7.779	-7.779	0.000	0.000	0.000	0.000
251	A	263	PHE	0	0.072	0.015	43.396	0.127	0.127	0.000	0.000	0.000	0.000
252	A	264	LEU	0	-0.002	0.007	45.724	0.133	0.133	0.000	0.000	0.000	0.000
253	A	265	PRO	0	-0.023	-0.009	48.108	0.114	0.114	0.000	0.000	0.000	0.000
254	A	266	TRP	0	-0.011	-0.006	49.524	0.042	0.042	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.071	-0.017	47.571	0.109	0.109	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.018	-0.033	51.819	0.015	0.015	0.000	0.000	0.000	0.000
257	A	269	GLY	0	0.031	0.009	54.646	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	270	LYS	1	0.833	0.900	55.653	5.292	5.292	0.000	0.000	0.000	0.000
259	A	271	THR	0	-0.071	-0.023	52.826	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	272	ASP	-1	-0.726	-0.825	55.877	-5.312	-5.312	0.000	0.000	0.000	0.000
261	A	273	ASP	-1	-0.759	-0.889	55.023	-5.921	-5.921	0.000	0.000	0.000	0.000
262	A	274	ASN	0	-0.056	-0.036	54.992	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	275	THR	0	0.024	0.007	55.960	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	276	VAL	0	-0.008	0.000	57.032	0.078	0.078	0.000	0.000	0.000	0.000
265	A	277	LYS	1	0.869	0.936	52.493	5.789	5.789	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.063	-0.028	50.011	-0.158	-0.158	0.000	0.000	0.000	0.000
267	A	279	GLU	-1	-0.905	-0.945	50.437	-6.183	-6.183	0.000	0.000	0.000	0.000
268	A	280	ASP	-1	-0.864	-0.942	49.785	-6.195	-6.195	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.100	-0.049	47.532	-0.122	-0.122	0.000	0.000	0.000	0.000
270	A	282	ILE	0	0.052	0.037	45.232	-0.251	-0.251	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.811	-0.898	44.746	-7.066	-7.066	0.000	0.000	0.000	0.000
272	A	284	ARG	1	0.885	0.953	43.527	6.990	6.990	0.000	0.000	0.000	0.000
273	A	285	MET	0	0.042	0.026	39.553	-0.157	-0.157	0.000	0.000	0.000	0.000
274	A	286	LYS	1	0.874	0.957	40.291	6.794	6.794	0.000	0.000	0.000	0.000
275	A	287	THR	0	-0.076	-0.048	40.145	-0.240	-0.240	0.000	0.000	0.000	0.000
276	A	288	ARG	1	0.819	0.901	38.844	7.765	7.765	0.000	0.000	0.000	0.000
277	A	289	THR	0	0.032	0.010	35.324	-0.377	-0.377	0.000	0.000	0.000	0.000
278	A	290	ARG	1	0.804	0.864	35.390	7.396	7.396	0.000	0.000	0.000	0.000
279	A	291	GLN	0	-0.070	-0.053	36.250	-0.230	-0.230	0.000	0.000	0.000	0.000
280	A	292	TYR	0	-0.023	-0.013	28.133	-0.205	-0.205	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.081	0.049	31.235	-0.337	-0.337	0.000	0.000	0.000	0.000
282	A	294	LYS	1	0.951	0.966	31.111	7.957	7.957	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.883	0.944	31.127	9.206	9.206	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.005	0.017	27.285	-0.108	-0.108	0.000	0.000	0.000	0.000
285	A	297	VAL	0	0.059	0.032	26.612	-0.446	-0.446	0.000	0.000	0.000	0.000
286	A	298	LYS	1	0.917	0.955	27.387	8.867	8.867	0.000	0.000	0.000	0.000
287	A	299	TRP	0	0.020	0.018	21.913	0.237	0.237	0.000	0.000	0.000	0.000
288	A	300	ILE	0	0.006	0.010	21.880	-0.369	-0.369	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.826	0.915	22.776	10.398	10.398	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.944	0.973	25.220	9.980	9.980	0.000	0.000	0.000	0.000
291	A	303	MET	0	-0.077	-0.037	23.226	0.249	0.249	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.028	0.020	17.011	-0.239	-0.239	0.000	0.000	0.000	0.000
293	A	305	ILE	0	0.049	0.026	18.740	-0.649	-0.649	0.000	0.000	0.000	0.000
294	A	306	PRO	0	-0.060	-0.047	19.265	-0.423	-0.423	0.000	0.000	0.000	0.000
295	A	307	ASP	-1	-0.816	-0.880	17.470	-14.686	-14.686	0.000	0.000	0.000	0.000
296	A	308	ILE	0	-0.044	-0.020	14.269	-0.527	-0.527	0.000	0.000	0.000	0.000
297	A	309	LYS	1	0.920	0.957	15.066	16.584	16.584	0.000	0.000	0.000	0.000
298	A	310	GLY	0	0.002	0.012	17.612	0.480	0.480	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.929	-0.939	11.555	-24.057	-24.057	0.000	0.000	0.000	0.000
300	A	312	ILE	0	-0.043	-0.027	14.321	-0.661	-0.661	0.000	0.000	0.000	0.000
301	A	313	TYR	0	0.026	0.009	13.165	0.037	0.037	0.000	0.000	0.000	0.000
302	A	314	LEU	0	-0.038	-0.011	17.812	0.127	0.127	0.000	0.000	0.000	0.000
303	A	315	LEU	0	-0.010	0.004	19.324	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	316	ASP	-1	-0.815	-0.892	23.207	-10.394	-10.394	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.040	0.015	27.063	0.120	0.120	0.000	0.000	0.000	0.000
306	A	318	THR	0	-0.053	-0.062	28.730	0.334	0.334	0.000	0.000	0.000	0.000
307	A	319	ASP	-1	-0.815	-0.877	32.010	-8.890	-8.890	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.033	-0.035	30.697	-0.321	-0.321	0.000	0.000	0.000	0.000
309	A	321	SER	0	-0.033	-0.026	32.926	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	322	GLN	0	-0.024	0.004	30.606	-0.186	-0.186	0.000	0.000	0.000	0.000
311	A	323	TRP	0	0.008	0.004	25.351	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.886	-0.944	26.763	-12.332	-12.332	0.000	0.000	0.000	0.000
313	A	325	THR	0	0.057	0.023	25.723	-0.603	-0.603	0.000	0.000	0.000	0.000
314	A	326	ASN	0	-0.024	-0.018	25.455	-0.469	-0.469	0.000	0.000	0.000	0.000
315	A	327	ALA	0	-0.045	-0.023	23.279	-0.501	-0.501	0.000	0.000	0.000	0.000
316	A	328	SER	0	0.030	0.026	21.920	-0.776	-0.776	0.000	0.000	0.000	0.000
317	A	329	GLN	0	-0.005	-0.019	21.077	-1.022	-1.022	0.000	0.000	0.000	0.000
318	A	330	ARG	1	0.870	0.949	20.113	13.973	13.973	0.000	0.000	0.000	0.000
319	A	331	ALA	0	0.025	0.006	17.817	-0.991	-0.991	0.000	0.000	0.000	0.000
320	A	332	ILE	0	0.007	0.016	16.376	-1.608	-1.608	0.000	0.000	0.000	0.000
321	A	333	ALA	0	0.012	0.010	15.920	-1.218	-1.218	0.000	0.000	0.000	0.000
322	A	334	ILE	0	-0.022	-0.020	13.339	-1.207	-1.207	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.005	-0.025	12.090	-2.351	-2.351	0.000	0.000	0.000	0.000
324	A	336	ASN	0	0.016	0.016	11.143	-2.450	-2.450	0.000	0.000	0.000	0.000
325	A	337	ASP	-1	-0.836	-0.900	11.186	-22.827	-22.827	0.000	0.000	0.000	0.000
326	A	338	PHE	0	0.013	-0.002	6.565	-3.259	-3.259	0.000	0.000	0.000	0.000
327	A	339	ILE	0	-0.010	-0.014	6.535	-7.442	-7.442	0.000	0.000	0.000	0.000
328	A	340	SER	0	-0.050	-0.031	6.647	-3.341	-3.341	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.897	0.959	5.544	25.049	25.049	0.000	0.000	0.000	0.000
331	A	343	PRO	0	-0.002	0.007	8.944	-0.646	-0.646	0.000	0.000	0.000	0.000
332	A	344	ILE	0	-0.024	-0.013	10.057	1.650	1.650	0.000	0.000	0.000	0.000
333	A	345	LYS	1	0.956	0.979	13.127	18.828	18.828	0.000	0.000	0.000	0.000
334	A	346	GLN	0	-0.006	0.008	16.183	1.911	1.911	0.000	0.000	0.000	0.000
335	A	347	GLU	-1	-0.839	-0.917	18.036	-14.331	-14.331	0.000	0.000	0.000	0.000
336	A	348	ARG	1	0.846	0.909	14.208	19.743	19.743	0.000	0.000	0.000	0.000
337	A	349	ALA	0	-0.040	-0.039	19.445	-0.168	-0.168	0.000	0.000	0.000	0.000
338	A	350	PRO	0	0.029	0.034	22.939	0.137	0.137	0.000	0.000	0.000	0.000
339	A	351	LYS	1	0.939	0.931	25.931	10.725	10.725	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.005	0.006	29.135	0.206	0.206	0.000	0.000	0.000	0.000
341	A	353	LEU	0	-0.063	-0.040	26.215	0.225	0.225	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-0.811	-0.872	26.274	-11.335	-11.335	0.000	0.000	0.000	0.000
343	A	355	GLU	-1	-0.822	-0.930	26.664	-10.555	-10.555	0.000	0.000	0.000	0.000
344	A	356	LEU	0	-0.090	-0.044	26.259	0.036	0.036	0.000	0.000	0.000	0.000
345	A	357	LEU	0	0.012	-0.008	20.883	-0.238	-0.238	0.000	0.000	0.000	0.000
346	A	358	SER	0	0.047	0.045	24.572	-0.274	-0.274	0.000	0.000	0.000	0.000
347	A	359	LYS	1	0.997	0.990	22.735	13.079	13.079	0.000	0.000	0.000	0.000
348	A	360	GLY	0	0.030	0.016	27.528	0.095	0.095	0.000	0.000	0.000	0.000
349	A	361	GLU	-1	-0.724	-0.839	29.039	-9.721	-9.721	0.000	0.000	0.000	0.000
350	A	362	THR	0	0.009	-0.012	24.521	-0.132	-0.132	0.000	0.000	0.000	0.000
351	A	363	THR	0	-0.026	-0.027	23.754	0.110	0.110	0.000	0.000	0.000	0.000
352	A	364	MET	0	-0.012	0.011	26.514	0.213	0.213	0.000	0.000	0.000	0.000
353	A	365	LYS	1	0.732	0.865	29.622	10.423	10.423	0.000	0.000	0.000	0.000
354	A	366	LYS	1	0.829	0.925	24.221	11.837	11.837	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.024	-0.003	29.671	0.173	0.173	0.000	0.000	0.000	0.000
356	A	368	ASP	-1	-0.872	-0.934	30.668	-9.456	-9.456	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.773	-0.854	32.274	-7.907	-7.907	0.000	0.000	0.000	0.000
358	A	370	TRP	0	-0.014	-0.025	30.136	0.014	0.014	0.000	0.000	0.000	0.000
359	A	371	THR	0	0.031	-0.004	36.145	0.184	0.184	0.000	0.000	0.000	0.000
360	A	372	HIS	1	0.800	0.889	37.674	7.849	7.849	0.000	0.000	0.000	0.000
361	A	373	TYR	0	0.040	0.027	42.072	0.205	0.205	0.000	0.000	0.000	0.000
362	A	374	THR	0	0.028	-0.003	45.566	-0.075	-0.075	0.000	0.000	0.000	0.000
363	A	375	CYS	-1	-0.880	-0.828	48.438	-5.887	-5.887	0.000	0.000	0.000	0.000
364	A	376	ASN	0	0.031	0.020	51.226	0.079	0.079	0.000	0.000	0.000	0.000
365	A	377	VAL	0	0.039	0.019	54.383	0.087	0.087	0.000	0.000	0.000	0.000
366	A	378	CYS	0	-0.033	-0.048	51.973	0.068	0.068	0.000	0.000	0.000	0.000
367	A	379	ARG	1	0.985	0.972	51.889	5.607	5.607	0.000	0.000	0.000	0.000
368	A	380	ASN	0	-0.002	0.012	47.182	0.038	0.038	0.000	0.000	0.000	0.000
369	A	381	ALA	0	0.041	0.020	50.978	0.086	0.086	0.000	0.000	0.000	0.000
370	A	382	ASP	-1	-0.796	-0.893	47.733	-6.413	-6.413	0.000	0.000	0.000	0.000
371	A	383	GLY	0	0.017	0.014	51.090	0.031	0.031	0.000	0.000	0.000	0.000
372	A	384	LYS	1	0.808	0.918	45.638	6.770	6.770	0.000	0.000	0.000	0.000
373	A	385	ASN	0	-0.024	-0.021	50.851	0.045	0.045	0.000	0.000	0.000	0.000
374	A	386	VAL	0	-0.049	-0.018	46.993	-0.138	-0.138	0.000	0.000	0.000	0.000
375	A	387	VAL	0	0.015	0.012	43.202	0.047	0.047	0.000	0.000	0.000	0.000
376	A	388	ALA	0	-0.041	-0.020	42.653	-0.114	-0.114	0.000	0.000	0.000	0.000
377	A	389	ILE	0	-0.016	-0.014	36.614	0.013	0.013	0.000	0.000	0.000	0.000
378	A	390	GLY	0	0.061	0.045	38.632	-0.113	-0.113	0.000	0.000	0.000	0.000
379	A	391	GLU	-1	-0.835	-0.926	39.390	-6.868	-6.868	0.000	0.000	0.000	0.000
380	A	392	LYS	1	0.946	0.976	37.265	8.430	8.430	0.000	0.000	0.000	0.000
381	A	393	TYR	0	0.019	-0.009	35.859	0.145	0.145	0.000	0.000	0.000	0.000
382	A	394	TRP	0	0.042	0.024	42.063	0.152	0.152	0.000	0.000	0.000	0.000
383	A	395	LYS	1	0.875	0.928	44.914	6.996	6.996	0.000	0.000	0.000	0.000
384	A	396	ILE	0	-0.023	-0.003	42.115	0.132	0.132	0.000	0.000	0.000	0.000
385	A	397	HIS	0	-0.009	-0.043	46.061	0.068	0.068	0.000	0.000	0.000	0.000
386	A	398	LEU	0	-0.006	0.015	47.772	0.175	0.175	0.000	0.000	0.000	0.000
387	A	399	GLY	0	0.027	0.014	49.754	0.155	0.155	0.000	0.000	0.000	0.000
388	A	400	SER	0	-0.040	-0.035	49.285	0.111	0.111	0.000	0.000	0.000	0.000
389	A	401	ARG	1	0.962	0.959	51.159	5.822	5.822	0.000	0.000	0.000	0.000
390	A	402	ARG	1	0.884	0.933	48.477	6.404	6.404	0.000	0.000	0.000	0.000
391	A	403	HIS	1	0.911	0.935	52.008	6.028	6.028	0.000	0.000	0.000	0.000
392	A	404	LYS	1	0.975	0.990	54.003	5.816	5.816	0.000	0.000	0.000	0.000
393	A	405	SER	0	-0.033	-0.010	56.820	0.140	0.140	0.000	0.000	0.000	0.000
394	A	406	ASN	0	0.003	-0.005	56.174	0.139	0.139	0.000	0.000	0.000	0.000
395	A	407	LEU	0	0.070	0.030	57.339	0.068	0.068	0.000	0.000	0.000	0.000
396	A	408	LYS	1	0.955	0.995	59.423	5.055	5.055	0.000	0.000	0.000	0.000
397	A	409	ARG	1	0.878	0.930	58.392	5.366	5.366	0.000	0.000	0.000	0.000
398	A	410	ASN	0	0.024	0.009	60.953	0.035	0.035	0.000	0.000	0.000	0.000
399	A	411	THR	0	-0.014	-0.007	62.656	0.035	0.035	0.000	0.000	0.000	0.000
400	A	412	ARG	1	0.970	0.987	64.991	4.697	4.697	0.000	0.000	0.000	0.000
401	A	413	GLN	0	-0.028	-0.017	65.813	0.002	0.002	0.000	0.000	0.000	0.000
402	A	414	ALA	0	0.026	0.016	66.447	0.048	0.048	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.839	-0.920	68.438	-4.554	-4.554	0.000	0.000	0.000	0.000
404	A	416	PHE	0	-0.039	-0.032	71.009	0.048	0.048	0.000	0.000	0.000	0.000
405	A	417	GLU	-1	-0.838	-0.906	70.820	-4.304	-4.304	0.000	0.000	0.000	0.000
406	A	418	LYS	1	0.835	0.914	68.807	4.597	4.597	0.000	0.000	0.000	0.000
407	A	419	TRP	0	-0.075	-0.043	73.534	0.042	0.042	0.000	0.000	0.000	0.000
408	A	420	LYS	1	0.839	0.918	74.584	4.293	4.293	0.000	0.000	0.000	0.000
409	A	421	ILE	-1	-0.941	-0.944	76.351	-3.948	-3.948	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)