FMO DATABASE

FMODB ID: 3Z79L

Calculation Name: 3MCA-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9USL5

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	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6122962.865447
FMO2-HF: Nuclear repulsion	5975560.304793
FMO2-HF: Total energy	-147402.560654
FMO2-MP2: Total energy	-147837.10535

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:155:LYS)

Summations of interaction energy for fragment #1(A:155:LYS)

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.
-180.883	-177.793	0.047	-1.763	-1.374	-0.012

Interaction energy analysis for fragmet #1(A:155:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.765 / q_NPA : 1.863

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	157	GLN	0	0.000	-0.006	3.049	-24.146	-21.056	0.047	-1.763	-1.374	-0.012
4	A	158	ASN	0	0.009	0.013	5.865	-1.888	-1.888	0.000	0.000	0.000	0.000
5	A	159	PRO	0	-0.004	0.026	9.163	0.734	0.734	0.000	0.000	0.000	0.000
6	A	160	THR	0	-0.039	-0.017	12.646	-0.350	-0.350	0.000	0.000	0.000	0.000
7	A	161	ASP	-1	-0.806	-0.918	14.931	-28.921	-28.921	0.000	0.000	0.000	0.000
8	A	162	LEU	0	-0.021	-0.013	18.647	0.025	0.025	0.000	0.000	0.000	0.000
9	A	163	VAL	0	-0.010	-0.001	21.706	0.035	0.035	0.000	0.000	0.000	0.000
10	A	164	SER	0	-0.048	-0.035	24.833	0.343	0.343	0.000	0.000	0.000	0.000
11	A	165	VAL	0	0.011	0.012	27.058	0.415	0.415	0.000	0.000	0.000	0.000
12	A	166	PRO	0	0.023	0.014	28.690	-0.585	-0.585	0.000	0.000	0.000	0.000
13	A	167	GLU	-1	-0.842	-0.911	30.345	-17.851	-17.851	0.000	0.000	0.000	0.000
14	A	168	ILE	0	0.018	0.014	31.825	0.378	0.378	0.000	0.000	0.000	0.000
15	A	169	PHE	0	0.019	-0.001	35.312	0.485	0.485	0.000	0.000	0.000	0.000
16	A	170	GLU	-1	-0.741	-0.844	37.123	-15.882	-15.882	0.000	0.000	0.000	0.000
17	A	171	GLN	0	-0.011	0.003	39.124	0.238	0.238	0.000	0.000	0.000	0.000
18	A	172	SER	0	-0.054	-0.026	40.967	0.427	0.427	0.000	0.000	0.000	0.000
19	A	173	ASN	0	-0.036	-0.020	42.916	0.023	0.023	0.000	0.000	0.000	0.000
20	A	174	PRO	0	0.012	0.037	39.741	0.282	0.282	0.000	0.000	0.000	0.000
21	A	175	LYS	1	0.917	0.966	42.859	12.777	12.777	0.000	0.000	0.000	0.000
22	A	176	PRO	0	-0.044	-0.024	41.282	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	177	VAL	0	0.057	0.028	39.755	0.257	0.257	0.000	0.000	0.000	0.000
24	A	178	VAL	0	-0.049	-0.028	40.353	-0.425	-0.425	0.000	0.000	0.000	0.000
25	A	179	HIS	0	0.011	0.007	38.434	0.210	0.210	0.000	0.000	0.000	0.000
26	A	180	LEU	0	0.057	0.016	42.090	0.012	0.012	0.000	0.000	0.000	0.000
27	A	181	VAL	0	-0.034	-0.010	43.490	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	182	VAL	0	0.049	0.032	46.107	0.178	0.178	0.000	0.000	0.000	0.000
29	A	183	THR	0	-0.056	-0.044	48.944	0.080	0.080	0.000	0.000	0.000	0.000
30	A	184	GLY	0	0.061	0.012	51.390	0.178	0.178	0.000	0.000	0.000	0.000
31	A	185	HIS	0	-0.051	-0.024	54.753	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	186	VAL	0	0.025	0.022	56.897	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	187	ASP	-1	-0.798	-0.893	58.719	-10.077	-10.077	0.000	0.000	0.000	0.000
34	A	188	SER	0	-0.126	-0.064	58.177	0.147	0.147	0.000	0.000	0.000	0.000
35	A	189	GLY	0	0.065	0.027	59.898	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	190	LYS	1	0.883	0.949	52.174	11.943	11.943	0.000	0.000	0.000	0.000
37	A	191	SER	0	0.011	-0.004	55.856	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	192	THR	0	0.016	0.003	56.900	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	193	MET	0	-0.022	-0.002	54.571	0.125	0.125	0.000	0.000	0.000	0.000
40	A	194	LEU	0	0.021	0.016	51.536	0.009	0.009	0.000	0.000	0.000	0.000
41	A	195	GLY	0	0.036	0.020	55.231	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	196	ARG	1	0.789	0.881	57.590	9.980	9.980	0.000	0.000	0.000	0.000
43	A	197	ILE	0	-0.014	-0.007	54.006	0.083	0.083	0.000	0.000	0.000	0.000
44	A	198	MET	0	-0.028	-0.019	51.801	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	199	PHE	0	-0.032	-0.010	55.889	0.033	0.033	0.000	0.000	0.000	0.000
46	A	200	GLU	-1	-0.822	-0.915	59.596	-10.032	-10.032	0.000	0.000	0.000	0.000
47	A	201	LEU	0	-0.043	-0.021	53.341	0.038	0.038	0.000	0.000	0.000	0.000
48	A	202	GLY	0	-0.025	0.009	56.651	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	203	GLU	-1	-1.010	-1.002	58.462	-9.775	-9.775	0.000	0.000	0.000	0.000
50	A	204	ILE	-1	-0.997	-0.989	58.651	-10.813	-10.813	0.000	0.000	0.000	0.000
51	A	259	ILE	0	-0.042	-0.028	42.339	0.048	0.048	0.000	0.000	0.000	0.000
52	A	260	GLY	0	0.000	-0.002	45.598	0.191	0.191	0.000	0.000	0.000	0.000
53	A	261	ASP	-1	-0.860	-0.929	44.904	-14.136	-14.136	0.000	0.000	0.000	0.000
54	A	262	ALA	0	0.020	-0.003	47.850	0.289	0.289	0.000	0.000	0.000	0.000
55	A	263	PRO	0	0.006	0.000	48.686	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	264	GLY	0	0.060	0.045	49.999	0.294	0.294	0.000	0.000	0.000	0.000
57	A	265	HIS	0	-0.114	-0.070	50.870	0.154	0.154	0.000	0.000	0.000	0.000
58	A	266	ARG	1	0.852	0.927	46.291	12.823	12.823	0.000	0.000	0.000	0.000
59	A	267	ASP	-1	-0.900	-0.956	44.302	-13.577	-13.577	0.000	0.000	0.000	0.000
60	A	268	PHE	0	-0.013	-0.001	44.961	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	269	ILE	0	0.081	0.063	40.545	0.119	0.119	0.000	0.000	0.000	0.000
62	A	270	SER	0	-0.066	-0.031	44.242	0.003	0.003	0.000	0.000	0.000	0.000
63	A	271	GLY	0	0.087	0.028	43.505	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	272	MET	0	-0.039	-0.020	44.574	0.023	0.023	0.000	0.000	0.000	0.000
65	A	273	ILE	0	0.040	0.007	37.927	0.063	0.063	0.000	0.000	0.000	0.000
66	A	274	ALA	0	0.001	0.001	41.690	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	275	GLY	0	-0.025	-0.007	43.984	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	276	ALA	0	0.008	0.004	41.366	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	277	SER	0	-0.051	-0.014	40.570	-0.361	-0.361	0.000	0.000	0.000	0.000
70	A	278	SER	0	0.021	-0.004	36.967	-0.332	-0.332	0.000	0.000	0.000	0.000
71	A	279	ALA	0	-0.014	-0.007	37.121	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	280	ASP	0	0.005	-0.013	33.772	0.146	0.146	0.000	0.000	0.000	0.000
73	A	281	PHE	0	0.014	0.002	30.930	-0.267	-0.267	0.000	0.000	0.000	0.000
74	A	282	ALA	0	-0.033	-0.014	34.496	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	283	VAL	0	-0.033	-0.013	36.819	0.043	0.043	0.000	0.000	0.000	0.000
76	A	284	LEU	0	-0.003	0.016	37.649	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	285	VAL	0	0.019	0.016	41.063	0.099	0.099	0.000	0.000	0.000	0.000
78	A	286	VAL	0	-0.035	-0.019	44.809	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	287	ASP	-1	-0.811	-0.901	47.519	-12.036	-12.036	0.000	0.000	0.000	0.000
80	A	288	SER	0	-0.033	-0.010	51.201	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	289	SER	0	0.001	0.003	53.662	0.245	0.245	0.000	0.000	0.000	0.000
82	A	290	GLN	0	0.017	-0.012	56.801	0.124	0.124	0.000	0.000	0.000	0.000
83	A	291	ASN	0	0.067	0.030	59.768	0.110	0.110	0.000	0.000	0.000	0.000
84	A	292	ASN	0	-0.016	-0.017	63.435	0.085	0.085	0.000	0.000	0.000	0.000
85	A	293	PHE	0	0.009	0.007	63.750	0.041	0.041	0.000	0.000	0.000	0.000
86	A	294	GLU	-1	-0.821	-0.922	69.033	-8.949	-8.949	0.000	0.000	0.000	0.000
87	A	295	ARG	1	0.798	0.910	61.262	10.049	10.049	0.000	0.000	0.000	0.000
88	A	296	GLY	0	0.005	0.018	66.040	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	297	PHE	0	0.014	0.008	65.750	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	298	LEU	0	-0.006	-0.007	61.142	-0.213	-0.213	0.000	0.000	0.000	0.000
91	A	299	GLU	-1	-0.828	-0.925	58.004	-10.769	-10.769	0.000	0.000	0.000	0.000
92	A	300	ASN	0	-0.038	-0.025	58.721	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	301	GLY	0	0.053	0.051	57.131	0.065	0.065	0.000	0.000	0.000	0.000
94	A	302	GLN	0	0.015	-0.011	51.878	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	303	THR	0	0.034	0.013	51.572	-0.168	-0.168	0.000	0.000	0.000	0.000
96	A	304	ARG	1	0.871	0.927	51.946	10.926	10.926	0.000	0.000	0.000	0.000
97	A	305	GLU	-1	-0.754	-0.875	47.739	-13.331	-13.331	0.000	0.000	0.000	0.000
98	A	306	HIS	0	-0.012	0.003	47.380	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	307	ALA	0	0.046	0.028	47.200	-0.234	-0.234	0.000	0.000	0.000	0.000
100	A	308	TYR	0	0.007	0.003	47.326	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	309	LEU	0	0.000	0.001	41.342	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	310	LEU	0	0.004	-0.020	42.680	-0.346	-0.346	0.000	0.000	0.000	0.000
103	A	311	ARG	1	0.801	0.905	43.348	12.892	12.892	0.000	0.000	0.000	0.000
104	A	312	ALA	0	-0.024	-0.008	41.438	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	313	LEU	0	-0.019	0.005	37.282	-0.467	-0.467	0.000	0.000	0.000	0.000
106	A	314	GLY	0	0.042	-0.002	38.420	0.216	0.216	0.000	0.000	0.000	0.000
107	A	315	ILE	0	-0.067	-0.003	39.352	0.151	0.151	0.000	0.000	0.000	0.000
108	A	316	SER	0	0.012	-0.009	42.570	0.297	0.297	0.000	0.000	0.000	0.000
109	A	317	GLU	-1	-0.886	-0.943	44.948	-12.789	-12.789	0.000	0.000	0.000	0.000
110	A	318	ILE	0	-0.027	-0.018	47.507	-0.147	-0.147	0.000	0.000	0.000	0.000
111	A	319	VAL	0	0.031	0.030	50.376	0.178	0.178	0.000	0.000	0.000	0.000
112	A	320	VAL	0	-0.031	-0.028	53.186	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	321	SER	0	0.046	0.022	55.931	0.203	0.203	0.000	0.000	0.000	0.000
114	A	322	VAL	0	-0.044	-0.034	58.100	0.009	0.009	0.000	0.000	0.000	0.000
115	A	323	ASN	0	0.009	0.010	60.285	0.279	0.279	0.000	0.000	0.000	0.000
116	A	324	LYS	1	0.879	0.937	62.772	9.868	9.868	0.000	0.000	0.000	0.000
117	A	325	LEU	0	0.045	0.018	65.517	0.098	0.098	0.000	0.000	0.000	0.000
118	A	326	ASP	-1	-0.793	-0.854	68.235	-9.175	-9.175	0.000	0.000	0.000	0.000
119	A	327	LEU	0	-0.020	-0.017	69.215	0.152	0.152	0.000	0.000	0.000	0.000
120	A	328	MET	0	-0.041	-0.001	70.175	0.101	0.101	0.000	0.000	0.000	0.000
121	A	329	SER	0	-0.025	-0.012	72.663	0.097	0.097	0.000	0.000	0.000	0.000
122	A	330	TRP	0	0.010	-0.010	66.519	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	331	SER	0	-0.002	-0.004	71.717	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	332	GLU	-1	-0.890	-0.952	69.452	-9.139	-9.139	0.000	0.000	0.000	0.000
125	A	333	ASP	-1	-0.892	-0.956	69.621	-8.759	-8.759	0.000	0.000	0.000	0.000
126	A	334	ARG	1	0.802	0.890	68.901	9.088	9.088	0.000	0.000	0.000	0.000
127	A	335	PHE	0	0.022	-0.002	62.315	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	336	GLN	0	0.048	0.011	65.274	-0.313	-0.313	0.000	0.000	0.000	0.000
129	A	337	GLU	-1	-0.881	-0.911	65.930	-9.280	-9.280	0.000	0.000	0.000	0.000
130	A	338	ILE	0	-0.014	-0.008	61.493	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	339	LYS	1	0.940	0.973	61.065	9.896	9.896	0.000	0.000	0.000	0.000
132	A	340	ASN	0	-0.023	0.001	61.159	-0.304	-0.304	0.000	0.000	0.000	0.000
133	A	341	ILE	0	-0.010	0.005	61.893	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	342	VAL	0	0.021	0.009	57.186	-0.161	-0.161	0.000	0.000	0.000	0.000
135	A	343	SER	0	-0.038	-0.031	57.355	-0.294	-0.294	0.000	0.000	0.000	0.000
136	A	344	ASP	-1	-0.837	-0.915	57.389	-10.481	-10.481	0.000	0.000	0.000	0.000
137	A	345	PHE	0	-0.045	-0.031	52.852	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	346	LEU	0	0.001	-0.022	52.138	-0.243	-0.243	0.000	0.000	0.000	0.000
139	A	347	ILE	0	-0.005	0.010	52.530	-0.238	-0.238	0.000	0.000	0.000	0.000
140	A	348	LYS	1	0.810	0.903	53.988	10.219	10.219	0.000	0.000	0.000	0.000
141	A	349	MET	0	-0.053	-0.006	54.665	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	350	VAL	0	-0.026	-0.015	49.030	-0.270	-0.270	0.000	0.000	0.000	0.000
143	A	351	GLY	0	0.003	0.010	49.180	0.108	0.108	0.000	0.000	0.000	0.000
144	A	352	PHE	0	-0.039	-0.007	46.609	-0.228	-0.228	0.000	0.000	0.000	0.000
145	A	353	LYS	1	0.963	0.975	47.196	13.251	13.251	0.000	0.000	0.000	0.000
146	A	354	THR	0	0.047	0.004	51.635	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	355	SER	0	-0.027	-0.010	51.543	0.117	0.117	0.000	0.000	0.000	0.000
148	A	356	ASN	0	-0.024	-0.008	47.447	0.087	0.087	0.000	0.000	0.000	0.000
149	A	357	VAL	0	-0.019	-0.001	50.979	-0.170	-0.170	0.000	0.000	0.000	0.000
150	A	358	HIS	0	0.000	0.008	50.613	0.508	0.508	0.000	0.000	0.000	0.000
151	A	359	PHE	0	-0.014	-0.018	55.338	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	360	VAL	0	0.024	0.012	57.248	0.100	0.100	0.000	0.000	0.000	0.000
153	A	361	PRO	0	0.009	0.014	59.957	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	362	ILE	0	-0.038	-0.026	58.754	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	363	SER	0	-0.019	-0.032	62.981	0.060	0.060	0.000	0.000	0.000	0.000
156	A	364	ALA	0	0.005	-0.005	61.258	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	365	ILE	0	-0.037	-0.011	62.658	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	366	SER	0	-0.006	0.005	64.299	0.196	0.196	0.000	0.000	0.000	0.000
159	A	367	GLY	0	0.081	0.023	64.614	0.088	0.088	0.000	0.000	0.000	0.000
160	A	368	THR	0	-0.007	0.019	62.280	0.031	0.031	0.000	0.000	0.000	0.000
161	A	369	ASN	0	0.009	-0.009	58.687	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	370	LEU	0	0.060	0.040	56.682	-0.203	-0.203	0.000	0.000	0.000	0.000
163	A	371	ILE	0	0.020	0.001	59.772	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	372	GLN	0	0.024	-0.002	62.508	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	373	LYS	1	0.909	0.953	65.350	9.484	9.484	0.000	0.000	0.000	0.000
166	A	374	ASP	-1	-0.795	-0.846	67.623	-9.032	-9.032	0.000	0.000	0.000	0.000
167	A	375	SER	0	-0.041	-0.034	69.349	0.043	0.043	0.000	0.000	0.000	0.000
168	A	376	SER	0	-0.014	-0.036	69.901	0.152	0.152	0.000	0.000	0.000	0.000
169	A	377	ASP	-1	-0.897	-0.958	72.075	-8.367	-8.367	0.000	0.000	0.000	0.000
170	A	378	LEU	0	-0.012	0.006	65.871	0.021	0.021	0.000	0.000	0.000	0.000
171	A	379	TYR	0	-0.005	-0.015	64.926	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	380	LYS	1	0.825	0.926	70.642	8.340	8.340	0.000	0.000	0.000	0.000
173	A	381	TRP	0	-0.011	-0.005	66.803	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	382	TYR	0	-0.050	-0.038	61.214	-0.093	-0.093	0.000	0.000	0.000	0.000
175	A	383	LYS	1	0.947	0.961	66.459	9.055	9.055	0.000	0.000	0.000	0.000
176	A	384	GLY	0	-0.013	0.007	62.383	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	385	PRO	0	0.023	0.018	57.758	0.107	0.107	0.000	0.000	0.000	0.000
178	A	386	THR	0	0.024	0.024	58.719	0.012	0.012	0.000	0.000	0.000	0.000
179	A	387	LEU	0	0.001	-0.002	54.291	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	388	LEU	0	0.016	0.014	52.790	-0.210	-0.210	0.000	0.000	0.000	0.000
181	A	389	SER	0	0.006	0.006	53.593	-0.164	-0.164	0.000	0.000	0.000	0.000
182	A	390	ALA	0	-0.029	-0.019	54.004	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	391	LEU	0	-0.011	-0.002	49.535	-0.216	-0.216	0.000	0.000	0.000	0.000
184	A	392	ASP	-1	-0.844	-0.945	49.344	-12.525	-12.525	0.000	0.000	0.000	0.000
185	A	393	GLN	0	-0.053	-0.028	50.388	0.051	0.051	0.000	0.000	0.000	0.000
186	A	394	LEU	0	-0.017	0.004	47.254	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	395	VAL	0	-0.003	0.009	43.150	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	396	PRO	0	0.002	0.007	41.286	-0.226	-0.226	0.000	0.000	0.000	0.000
189	A	397	PRO	0	-0.027	-0.027	36.455	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	398	GLU	-1	-0.897	-0.944	37.345	-15.195	-15.195	0.000	0.000	0.000	0.000
191	A	399	LYS	1	0.885	0.932	35.621	15.855	15.855	0.000	0.000	0.000	0.000
192	A	400	PRO	0	-0.019	-0.015	33.287	-0.640	-0.640	0.000	0.000	0.000	0.000
193	A	401	TYR	0	-0.008	-0.035	31.359	-0.585	-0.585	0.000	0.000	0.000	0.000
194	A	402	ARG	1	0.816	0.891	30.503	16.998	16.998	0.000	0.000	0.000	0.000
195	A	403	LYS	1	0.869	0.957	29.168	18.773	18.773	0.000	0.000	0.000	0.000
196	A	404	PRO	0	0.027	0.003	23.528	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	405	LEU	0	-0.028	0.010	21.872	0.328	0.328	0.000	0.000	0.000	0.000
198	A	406	ARG	1	0.775	0.875	21.767	24.542	24.542	0.000	0.000	0.000	0.000
199	A	407	LEU	0	0.014	0.016	23.632	1.025	1.025	0.000	0.000	0.000	0.000
200	A	408	SER	0	-0.044	-0.043	23.746	-1.163	-1.163	0.000	0.000	0.000	0.000
201	A	409	ILE	0	-0.002	0.008	20.906	0.480	0.480	0.000	0.000	0.000	0.000
202	A	410	ASP	-1	-0.924	-0.968	25.479	-19.543	-19.543	0.000	0.000	0.000	0.000
203	A	411	ASP	-1	-0.882	-0.958	27.661	-20.999	-20.999	0.000	0.000	0.000	0.000
204	A	412	VAL	0	-0.030	-0.007	21.844	-0.452	-0.452	0.000	0.000	0.000	0.000
205	A	413	TYR	0	0.007	0.013	25.228	0.184	0.184	0.000	0.000	0.000	0.000
206	A	414	ARG	1	0.968	0.983	18.583	28.618	28.618	0.000	0.000	0.000	0.000
207	A	415	SER	0	-0.001	0.002	24.609	1.443	1.443	0.000	0.000	0.000	0.000
208	A	416	PRO	0	-0.004	-0.003	24.988	-0.830	-0.830	0.000	0.000	0.000	0.000
209	A	417	ARG	1	0.922	0.953	23.382	22.824	22.824	0.000	0.000	0.000	0.000
210	A	418	SER	0	0.023	0.011	22.076	-0.356	-0.356	0.000	0.000	0.000	0.000
211	A	419	VAL	0	-0.010	0.013	19.435	0.589	0.589	0.000	0.000	0.000	0.000
212	A	420	THR	0	0.000	-0.003	22.399	-0.147	-0.147	0.000	0.000	0.000	0.000
213	A	421	VAL	0	0.015	0.000	22.474	-0.375	-0.375	0.000	0.000	0.000	0.000
214	A	422	THR	0	0.022	0.016	25.725	0.269	0.269	0.000	0.000	0.000	0.000
215	A	423	GLY	0	0.063	0.022	27.719	-0.709	-0.709	0.000	0.000	0.000	0.000
216	A	424	ARG	1	0.858	0.940	28.706	18.746	18.746	0.000	0.000	0.000	0.000
217	A	425	VAL	0	0.009	0.016	27.825	-0.929	-0.929	0.000	0.000	0.000	0.000
218	A	426	GLU	-1	-0.769	-0.858	28.244	-19.061	-19.061	0.000	0.000	0.000	0.000
219	A	427	ALA	0	-0.054	-0.046	27.662	0.665	0.665	0.000	0.000	0.000	0.000
220	A	428	GLY	0	0.041	0.041	27.249	-0.848	-0.848	0.000	0.000	0.000	0.000
221	A	429	ASN	0	-0.043	-0.055	27.053	0.475	0.475	0.000	0.000	0.000	0.000
222	A	430	VAL	0	0.032	0.024	24.178	-0.885	-0.885	0.000	0.000	0.000	0.000
223	A	431	GLN	0	0.027	0.002	25.562	1.003	1.003	0.000	0.000	0.000	0.000
224	A	432	VAL	0	0.019	-0.008	25.165	-0.963	-0.963	0.000	0.000	0.000	0.000
225	A	433	ASN	0	-0.090	-0.056	22.857	-0.253	-0.253	0.000	0.000	0.000	0.000
226	A	434	GLN	0	0.056	0.052	21.127	0.188	0.188	0.000	0.000	0.000	0.000
227	A	435	VAL	0	-0.009	-0.009	15.153	-0.644	-0.644	0.000	0.000	0.000	0.000
228	A	436	LEU	0	-0.021	-0.009	17.668	1.215	1.215	0.000	0.000	0.000	0.000
229	A	437	TYR	0	-0.005	-0.009	10.753	-0.624	-0.624	0.000	0.000	0.000	0.000
230	A	438	ASP	-1	-0.779	-0.903	14.304	-32.229	-32.229	0.000	0.000	0.000	0.000
231	A	439	VAL	0	-0.006	-0.004	13.530	-3.072	-3.072	0.000	0.000	0.000	0.000
232	A	440	SER	0	-0.076	-0.060	14.165	-1.724	-1.724	0.000	0.000	0.000	0.000
233	A	441	SER	0	-0.052	-0.044	12.861	-2.189	-2.189	0.000	0.000	0.000	0.000
234	A	442	GLN	0	-0.155	-0.079	8.744	-7.147	-7.147	0.000	0.000	0.000	0.000
235	A	443	GLU	-1	-0.777	-0.855	8.893	-66.519	-66.519	0.000	0.000	0.000	0.000
236	A	444	ASP	-1	-0.833	-0.892	11.158	-43.998	-43.998	0.000	0.000	0.000	0.000
237	A	445	ALA	0	0.040	0.021	13.414	-0.353	-0.353	0.000	0.000	0.000	0.000
238	A	446	TYR	0	0.000	0.014	14.564	1.266	1.266	0.000	0.000	0.000	0.000
239	A	447	VAL	0	-0.004	0.008	19.105	0.543	0.543	0.000	0.000	0.000	0.000
240	A	448	LYS	1	0.858	0.922	22.274	26.178	26.178	0.000	0.000	0.000	0.000
241	A	449	ASN	0	-0.020	-0.023	25.030	1.013	1.013	0.000	0.000	0.000	0.000
242	A	450	VAL	0	0.041	0.017	27.282	-0.801	-0.801	0.000	0.000	0.000	0.000
243	A	451	ILE	0	0.040	0.057	29.603	0.641	0.641	0.000	0.000	0.000	0.000
244	A	452	ARG	1	0.834	0.893	31.996	16.646	16.646	0.000	0.000	0.000	0.000
245	A	453	ASN	0	0.017	0.003	34.141	-0.311	-0.311	0.000	0.000	0.000	0.000
246	A	454	SER	0	-0.001	-0.005	36.947	0.242	0.242	0.000	0.000	0.000	0.000
247	A	455	ASP	-1	-0.862	-0.920	37.307	-16.129	-16.129	0.000	0.000	0.000	0.000
248	A	456	PRO	0	-0.041	-0.018	36.343	0.208	0.208	0.000	0.000	0.000	0.000
249	A	457	SER	0	-0.005	-0.002	36.316	-0.293	-0.293	0.000	0.000	0.000	0.000
250	A	458	SER	0	-0.058	-0.043	33.600	0.202	0.202	0.000	0.000	0.000	0.000
251	A	459	THR	0	0.015	-0.005	31.126	-0.334	-0.334	0.000	0.000	0.000	0.000
252	A	460	TRP	0	-0.038	-0.020	29.811	-0.684	-0.684	0.000	0.000	0.000	0.000
253	A	461	ALA	0	-0.001	0.011	30.072	0.638	0.638	0.000	0.000	0.000	0.000
254	A	462	VAL	0	-0.024	-0.032	30.225	-0.670	-0.670	0.000	0.000	0.000	0.000
255	A	463	ALA	0	-0.019	-0.012	31.146	0.168	0.168	0.000	0.000	0.000	0.000
256	A	464	GLY	0	-0.025	-0.005	32.226	0.603	0.603	0.000	0.000	0.000	0.000
257	A	465	ASP	-1	-0.768	-0.844	32.734	-17.201	-17.201	0.000	0.000	0.000	0.000
258	A	466	THR	0	-0.046	-0.028	32.298	-0.544	-0.544	0.000	0.000	0.000	0.000
259	A	467	VAL	0	0.002	-0.017	28.035	0.136	0.136	0.000	0.000	0.000	0.000
260	A	468	THR	0	-0.007	-0.001	29.565	-0.222	-0.222	0.000	0.000	0.000	0.000
261	A	469	LEU	0	-0.007	0.008	24.174	0.179	0.179	0.000	0.000	0.000	0.000
262	A	470	GLN	0	-0.046	-0.023	25.005	0.044	0.044	0.000	0.000	0.000	0.000
263	A	471	LEU	0	0.013	0.005	19.629	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	472	ALA	0	-0.006	-0.012	19.401	0.234	0.234	0.000	0.000	0.000	0.000
265	A	473	ASP	-1	-0.921	-0.958	14.158	-35.288	-35.288	0.000	0.000	0.000	0.000
266	A	474	ILE	0	0.011	0.011	13.857	-2.693	-2.693	0.000	0.000	0.000	0.000
267	A	475	GLU	-1	-0.940	-0.973	14.477	-35.631	-35.631	0.000	0.000	0.000	0.000
268	A	476	VAL	0	-0.040	-0.038	16.198	-0.331	-0.331	0.000	0.000	0.000	0.000
269	A	477	ASN	0	-0.037	-0.014	15.366	-0.392	-0.392	0.000	0.000	0.000	0.000
270	A	478	GLN	0	-0.078	-0.040	10.170	0.637	0.637	0.000	0.000	0.000	0.000
271	A	479	LEU	0	0.057	0.039	15.353	-0.858	-0.858	0.000	0.000	0.000	0.000
272	A	480	ARG	1	0.953	0.974	18.366	29.859	29.859	0.000	0.000	0.000	0.000
273	A	481	PRO	0	0.026	0.020	21.399	0.098	0.098	0.000	0.000	0.000	0.000
274	A	482	GLY	0	-0.077	-0.046	24.773	0.038	0.038	0.000	0.000	0.000	0.000
275	A	483	ASP	-1	-0.807	-0.877	19.262	-30.897	-30.897	0.000	0.000	0.000	0.000
276	A	484	ILE	0	-0.042	-0.037	20.606	1.358	1.358	0.000	0.000	0.000	0.000
277	A	485	LEU	0	-0.006	0.010	18.554	-1.436	-1.436	0.000	0.000	0.000	0.000
278	A	486	SER	0	-0.032	-0.028	18.007	1.571	1.571	0.000	0.000	0.000	0.000
279	A	487	ASN	0	0.069	0.048	18.208	-0.922	-0.922	0.000	0.000	0.000	0.000
280	A	488	TYR	0	-0.033	-0.060	10.616	-1.381	-1.381	0.000	0.000	0.000	0.000
281	A	489	GLU	-1	-0.855	-0.935	15.804	-30.360	-30.360	0.000	0.000	0.000	0.000
282	A	490	ASN	0	-0.053	-0.029	18.939	0.658	0.658	0.000	0.000	0.000	0.000
283	A	491	PRO	0	0.047	0.049	15.898	1.183	1.183	0.000	0.000	0.000	0.000
284	A	492	VAL	0	0.007	-0.005	18.499	1.118	1.118	0.000	0.000	0.000	0.000
285	A	493	ARG	1	0.859	0.917	17.818	25.917	25.917	0.000	0.000	0.000	0.000
286	A	494	ARG	1	0.915	0.971	12.041	43.165	43.165	0.000	0.000	0.000	0.000
287	A	495	VAL	0	-0.028	-0.004	18.705	-0.744	-0.744	0.000	0.000	0.000	0.000
288	A	496	ARG	1	0.914	0.959	19.532	28.667	28.667	0.000	0.000	0.000	0.000
289	A	497	SER	0	-0.050	-0.025	22.539	1.144	1.144	0.000	0.000	0.000	0.000
290	A	498	PHE	0	0.049	0.035	25.490	-0.486	-0.486	0.000	0.000	0.000	0.000
291	A	499	VAL	0	0.004	0.002	28.176	0.557	0.557	0.000	0.000	0.000	0.000
292	A	500	ALA	0	0.050	0.015	31.718	-0.201	-0.201	0.000	0.000	0.000	0.000
293	A	501	GLU	-1	-0.880	-0.924	34.270	-15.498	-15.498	0.000	0.000	0.000	0.000
294	A	502	ILE	0	-0.003	-0.005	36.896	-0.107	-0.107	0.000	0.000	0.000	0.000
295	A	503	GLN	0	-0.022	-0.025	39.331	0.275	0.275	0.000	0.000	0.000	0.000
296	A	504	THR	0	-0.056	-0.021	42.535	-0.223	-0.223	0.000	0.000	0.000	0.000
297	A	505	PHE	0	0.038	0.015	42.095	0.334	0.334	0.000	0.000	0.000	0.000
298	A	506	ASP	-1	-0.835	-0.906	46.882	-12.151	-12.151	0.000	0.000	0.000	0.000
299	A	507	ILE	0	-0.074	-0.040	44.986	-0.227	-0.227	0.000	0.000	0.000	0.000
300	A	508	HIS	0	0.037	0.024	48.196	0.268	0.268	0.000	0.000	0.000	0.000
301	A	509	GLY	0	0.031	0.030	47.228	0.148	0.148	0.000	0.000	0.000	0.000
302	A	510	PRO	0	0.008	-0.004	46.331	-0.206	-0.206	0.000	0.000	0.000	0.000
303	A	511	ILE	0	0.026	0.018	39.596	-0.190	-0.190	0.000	0.000	0.000	0.000
304	A	512	LEU	0	0.038	0.015	41.361	0.215	0.215	0.000	0.000	0.000	0.000
305	A	513	SER	0	-0.033	-0.014	38.917	-0.606	-0.606	0.000	0.000	0.000	0.000
306	A	514	GLY	0	-0.002	-0.004	35.608	0.113	0.113	0.000	0.000	0.000	0.000
307	A	515	SER	0	-0.043	-0.021	35.827	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	516	THR	0	0.013	0.002	32.536	-0.551	-0.551	0.000	0.000	0.000	0.000
309	A	517	LEU	0	-0.072	-0.037	34.106	0.705	0.705	0.000	0.000	0.000	0.000
310	A	518	VAL	0	0.040	0.026	32.190	-0.663	-0.663	0.000	0.000	0.000	0.000
311	A	519	LEU	0	-0.015	-0.004	29.234	0.616	0.616	0.000	0.000	0.000	0.000
312	A	520	HIS	0	0.008	-0.012	31.452	-0.395	-0.395	0.000	0.000	0.000	0.000
313	A	521	LEU	0	0.029	0.012	28.326	0.377	0.377	0.000	0.000	0.000	0.000
314	A	522	GLY	0	0.057	0.035	29.421	0.548	0.548	0.000	0.000	0.000	0.000
315	A	523	ARG	1	0.895	0.932	28.115	21.209	21.209	0.000	0.000	0.000	0.000
316	A	524	THR	0	-0.028	0.011	25.552	-0.384	-0.384	0.000	0.000	0.000	0.000
317	A	525	VAL	0	-0.024	-0.021	27.605	0.671	0.671	0.000	0.000	0.000	0.000
318	A	526	THR	0	-0.018	-0.005	25.609	-0.386	-0.386	0.000	0.000	0.000	0.000
319	A	527	SER	0	0.052	0.034	28.330	1.099	1.099	0.000	0.000	0.000	0.000
320	A	528	VAL	0	-0.002	-0.004	28.267	-0.875	-0.875	0.000	0.000	0.000	0.000
321	A	529	SER	0	0.005	0.006	30.026	0.723	0.723	0.000	0.000	0.000	0.000
322	A	530	LEU	0	0.017	0.017	32.016	-0.310	-0.310	0.000	0.000	0.000	0.000
323	A	531	LYS	1	0.931	0.964	33.873	18.464	18.464	0.000	0.000	0.000	0.000
324	A	532	ILE	0	0.010	-0.005	35.846	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	533	VAL	0	-0.025	0.002	35.934	-0.070	-0.070	0.000	0.000	0.000	0.000
326	A	534	THR	0	-0.053	-0.039	39.047	0.515	0.515	0.000	0.000	0.000	0.000
327	A	535	VAL	0	0.054	0.028	41.954	-0.183	-0.183	0.000	0.000	0.000	0.000
328	A	536	ASN	0	0.025	0.014	44.586	-0.283	-0.283	0.000	0.000	0.000	0.000
329	A	537	ASN	0	-0.027	-0.030	45.037	0.046	0.046	0.000	0.000	0.000	0.000
330	A	538	LYS	1	0.956	0.995	46.235	12.187	12.187	0.000	0.000	0.000	0.000
331	A	539	ARG	1	1.021	1.009	43.691	13.972	13.972	0.000	0.000	0.000	0.000
332	A	540	SER	0	0.001	-0.017	44.461	0.419	0.419	0.000	0.000	0.000	0.000
333	A	541	ARG	1	0.946	0.975	41.274	14.545	14.545	0.000	0.000	0.000	0.000
334	A	542	HIS	0	0.021	0.007	44.221	-0.446	-0.446	0.000	0.000	0.000	0.000
335	A	543	ILE	0	0.008	0.023	42.008	0.255	0.255	0.000	0.000	0.000	0.000
336	A	544	ALA	0	0.001	-0.006	45.310	-0.112	-0.112	0.000	0.000	0.000	0.000
337	A	545	SER	0	0.067	0.028	47.735	-0.235	-0.235	0.000	0.000	0.000	0.000
338	A	546	ARG	1	0.753	0.863	48.678	12.894	12.894	0.000	0.000	0.000	0.000
339	A	547	LYS	1	0.882	0.953	47.073	12.826	12.826	0.000	0.000	0.000	0.000
340	A	548	ARG	1	1.024	1.008	44.012	13.202	13.202	0.000	0.000	0.000	0.000
341	A	549	ALA	0	-0.011	-0.023	40.955	0.208	0.208	0.000	0.000	0.000	0.000
342	A	550	LEU	0	0.010	0.049	36.433	-0.191	-0.191	0.000	0.000	0.000	0.000
343	A	551	VAL	0	-0.009	-0.029	35.109	0.229	0.229	0.000	0.000	0.000	0.000
344	A	552	ARG	1	0.946	0.969	26.881	21.618	21.618	0.000	0.000	0.000	0.000
345	A	553	ILE	0	-0.010	0.003	30.100	0.350	0.350	0.000	0.000	0.000	0.000
346	A	554	SER	0	-0.015	-0.018	27.317	-0.838	-0.838	0.000	0.000	0.000	0.000
347	A	555	PHE	0	0.035	0.021	24.191	0.693	0.693	0.000	0.000	0.000	0.000
348	A	556	LEU	0	-0.053	-0.033	25.024	-0.710	-0.710	0.000	0.000	0.000	0.000
349	A	557	ASP	-1	-0.872	-0.934	23.409	-25.280	-25.280	0.000	0.000	0.000	0.000
350	A	558	GLY	0	-0.048	-0.025	19.998	-1.372	-1.372	0.000	0.000	0.000	0.000
351	A	559	LEU	0	-0.091	-0.039	15.708	0.898	0.898	0.000	0.000	0.000	0.000
352	A	560	PHE	0	0.086	0.035	19.249	-0.784	-0.784	0.000	0.000	0.000	0.000
353	A	561	PRO	0	0.013	0.016	19.517	0.100	0.100	0.000	0.000	0.000	0.000
354	A	562	LEU	0	-0.005	0.001	21.351	1.042	1.042	0.000	0.000	0.000	0.000
355	A	563	CYS	0	-0.047	-0.026	23.990	-0.794	-0.794	0.000	0.000	0.000	0.000
356	A	564	LEU	0	0.053	0.036	26.648	0.313	0.313	0.000	0.000	0.000	0.000
357	A	565	ALA	0	-0.025	-0.020	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	566	GLU	-1	-0.969	-0.981	32.786	-17.490	-17.490	0.000	0.000	0.000	0.000
359	A	567	GLU	-1	-0.934	-0.955	27.435	-20.299	-20.299	0.000	0.000	0.000	0.000
360	A	568	CYS	0	-0.053	-0.039	28.780	-0.045	-0.045	0.000	0.000	0.000	0.000
361	A	569	PRO	0	0.044	0.028	30.779	-0.297	-0.297	0.000	0.000	0.000	0.000
362	A	570	ALA	0	0.024	0.010	31.305	-0.057	-0.057	0.000	0.000	0.000	0.000
363	A	571	LEU	0	0.016	-0.008	25.777	-0.390	-0.390	0.000	0.000	0.000	0.000
364	A	572	GLY	0	0.017	0.014	28.340	-0.688	-0.688	0.000	0.000	0.000	0.000
365	A	573	ARG	0	-0.056	-0.019	30.857	0.462	0.462	0.000	0.000	0.000	0.000
366	A	574	PHE	0	-0.006	-0.011	32.212	-0.332	-0.332	0.000	0.000	0.000	0.000
367	A	575	ILE	0	0.003	0.010	34.223	0.582	0.582	0.000	0.000	0.000	0.000
368	A	576	LEU	0	-0.008	-0.007	34.292	-0.624	-0.624	0.000	0.000	0.000	0.000
369	A	577	ARG	1	0.886	0.947	36.689	16.686	16.686	0.000	0.000	0.000	0.000
370	A	578	ARG	1	0.875	0.941	37.341	14.278	14.278	0.000	0.000	0.000	0.000
371	A	579	SER	0	0.027	0.001	38.724	-0.109	-0.109	0.000	0.000	0.000	0.000
372	A	580	GLY	0	0.034	0.031	40.068	-0.237	-0.237	0.000	0.000	0.000	0.000
373	A	581	ASP	-1	-0.894	-0.945	42.600	-14.101	-14.101	0.000	0.000	0.000	0.000
374	A	582	THR	0	-0.015	-0.021	40.953	-0.538	-0.538	0.000	0.000	0.000	0.000
375	A	583	VAL	0	-0.052	-0.030	40.407	0.363	0.363	0.000	0.000	0.000	0.000
376	A	584	ALA	0	-0.012	-0.013	39.861	0.326	0.326	0.000	0.000	0.000	0.000
377	A	585	ALA	0	0.023	0.021	38.295	-0.279	-0.279	0.000	0.000	0.000	0.000
378	A	586	GLY	0	0.014	0.000	36.893	0.338	0.338	0.000	0.000	0.000	0.000
379	A	587	ILE	0	0.033	0.036	34.691	-0.292	-0.292	0.000	0.000	0.000	0.000
380	A	588	VAL	0	-0.050	-0.015	28.595	0.187	0.187	0.000	0.000	0.000	0.000
381	A	589	LYS	1	0.838	0.909	32.090	16.596	16.596	0.000	0.000	0.000	0.000
382	A	590	GLU	-1	-0.898	-0.949	29.206	-19.618	-19.618	0.000	0.000	0.000	0.000
383	A	591	LEU	0	0.008	-0.001	23.113	-0.120	-0.120	0.000	0.000	0.000	0.000
384	A	592	CYS	-1	-0.838	-0.915	22.205	-26.860	-26.860	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:155:LYS)