FMO DATABASE

FMODB ID: 3N59L

Calculation Name: 3CEY-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q969R5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7168580.101813
FMO2-HF: Nuclear repulsion	7000229.792496
FMO2-HF: Total energy	-168350.309317
FMO2-MP2: Total energy	-168829.590166

3D Structure

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:171:ACE )

Summations of interaction energy for fragment #1(A:171:ACE )

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.
0.14	1.745	0.006	-0.58	-1.029	-0.001

Interaction energy analysis for fragmet #1(A:171:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	173	ASP	-1	-0.863	-0.927	3.849	-0.147	1.169	-0.004	-0.510	-0.801	-0.001
4	A	174	ALA	0	-0.001	0.004	3.498	0.088	0.279	0.010	-0.050	-0.151	0.000
5	A	175	LEU	0	-0.061	-0.025	4.312	0.142	0.240	0.000	-0.020	-0.077	0.000
6	A	176	VAL	0	0.021	0.013	6.608	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	177	LEU	0	-0.002	-0.013	9.867	0.080	0.080	0.000	0.000	0.000	0.000
8	A	178	GLY	0	0.002	0.022	12.675	0.052	0.052	0.000	0.000	0.000	0.000
9	A	179	PHE	0	-0.001	-0.019	15.205	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	180	ASP	-1	-0.817	-0.916	15.771	-0.353	-0.353	0.000	0.000	0.000	0.000
11	A	181	TRP	0	-0.021	-0.046	17.859	0.009	0.009	0.000	0.000	0.000	0.000
12	A	182	GLY	0	-0.025	-0.018	19.668	0.016	0.016	0.000	0.000	0.000	0.000
13	A	183	LYS	1	0.817	0.898	16.579	0.297	0.297	0.000	0.000	0.000	0.000
14	A	184	PHE	0	0.008	0.012	18.915	0.020	0.020	0.000	0.000	0.000	0.000
15	A	185	LEU	0	-0.015	-0.025	21.888	0.019	0.019	0.000	0.000	0.000	0.000
16	A	186	LYS	1	0.884	0.966	21.627	0.210	0.210	0.000	0.000	0.000	0.000
17	A	187	ASP	-1	-0.785	-0.882	20.781	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	188	HIS	0	-0.023	-0.016	23.563	0.014	0.014	0.000	0.000	0.000	0.000
19	A	189	SER	0	-0.046	-0.005	27.033	0.012	0.012	0.000	0.000	0.000	0.000
20	A	190	TYR	0	-0.005	0.015	26.648	0.014	0.014	0.000	0.000	0.000	0.000
21	A	191	LYS	1	0.875	0.944	29.605	0.071	0.071	0.000	0.000	0.000	0.000
22	A	192	ALA	0	0.018	0.008	29.337	0.000	0.000	0.000	0.000	0.000	0.000
23	A	193	ALA	0	0.037	0.004	31.409	0.004	0.004	0.000	0.000	0.000	0.000
24	A	194	PRO	0	-0.019	-0.014	33.084	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	195	VAL	0	0.058	0.011	32.193	0.003	0.003	0.000	0.000	0.000	0.000
26	A	196	SER	0	-0.025	-0.006	34.739	0.003	0.003	0.000	0.000	0.000	0.000
27	A	197	CYS	0	-0.040	-0.010	37.327	0.003	0.003	0.000	0.000	0.000	0.000
28	A	198	PHE	0	-0.010	-0.004	34.338	0.002	0.002	0.000	0.000	0.000	0.000
29	A	199	LYS	1	0.923	0.945	37.929	0.040	0.040	0.000	0.000	0.000	0.000
30	A	200	HIS	0	-0.033	0.006	35.687	0.004	0.004	0.000	0.000	0.000	0.000
31	A	201	VAL	0	-0.055	-0.009	33.483	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	202	PRO	0	0.063	0.020	31.952	0.003	0.003	0.000	0.000	0.000	0.000
33	A	203	LEU	0	-0.012	-0.004	30.906	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	204	TYR	0	0.017	0.027	35.302	0.001	0.001	0.000	0.000	0.000	0.000
35	A	205	ASP	-1	-0.896	-0.964	37.710	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	206	GLN	0	-0.100	-0.051	36.163	0.004	0.004	0.000	0.000	0.000	0.000
37	A	207	TRP	0	0.027	0.021	30.580	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	208	GLU	-1	-1.002	-1.031	36.620	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	209	ASP	-1	-0.868	-0.917	38.428	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	210	VAL	0	-0.094	-0.034	32.338	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	211	MET	0	0.056	0.019	35.414	0.000	0.000	0.000	0.000	0.000	0.000
42	A	212	LYS	1	0.902	0.930	32.477	0.092	0.092	0.000	0.000	0.000	0.000
43	A	213	GLY	0	-0.053	-0.025	33.242	0.005	0.005	0.000	0.000	0.000	0.000
44	A	214	MET	0	-0.049	0.033	33.388	0.001	0.001	0.000	0.000	0.000	0.000
45	A	215	LYS	1	0.872	0.942	31.952	0.072	0.072	0.000	0.000	0.000	0.000
46	A	216	VAL	0	0.048	0.038	27.801	0.005	0.005	0.000	0.000	0.000	0.000
47	A	217	GLU	-1	-0.803	-0.900	28.575	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	218	VAL	0	0.034	0.004	23.332	0.000	0.000	0.000	0.000	0.000	0.000
49	A	219	LEU	0	0.035	0.014	19.235	0.012	0.012	0.000	0.000	0.000	0.000
50	A	220	ASN	0	-0.042	-0.017	20.970	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	221	SER	0	-0.007	-0.002	15.579	0.000	0.000	0.000	0.000	0.000	0.000
52	A	222	ASP	-1	-0.843	-0.906	15.908	-0.265	-0.265	0.000	0.000	0.000	0.000
53	A	223	ALA	0	-0.051	-0.035	17.516	0.030	0.030	0.000	0.000	0.000	0.000
54	A	224	VAL	0	0.001	-0.015	19.063	0.002	0.002	0.000	0.000	0.000	0.000
55	A	225	LEU	0	0.013	0.004	21.537	0.014	0.014	0.000	0.000	0.000	0.000
56	A	226	PRO	0	0.005	0.018	19.471	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	227	SER	0	0.004	-0.015	20.470	0.009	0.009	0.000	0.000	0.000	0.000
58	A	228	ARG	1	0.920	0.968	20.273	0.094	0.094	0.000	0.000	0.000	0.000
59	A	229	VAL	0	0.009	0.019	21.746	0.010	0.010	0.000	0.000	0.000	0.000
60	A	230	TYR	0	0.038	0.010	22.675	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	231	TRP	0	-0.047	-0.027	25.014	0.008	0.008	0.000	0.000	0.000	0.000
62	A	232	ILE	0	0.037	0.028	26.575	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	233	ALA	0	0.001	0.006	25.872	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	234	SER	0	0.015	0.001	27.975	0.012	0.012	0.000	0.000	0.000	0.000
65	A	235	VAL	0	0.003	0.025	28.630	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	236	ILE	0	-0.050	-0.028	27.825	0.011	0.011	0.000	0.000	0.000	0.000
67	A	237	GLN	0	0.013	-0.005	27.929	0.004	0.004	0.000	0.000	0.000	0.000
68	A	238	THR	0	0.031	0.008	28.679	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	239	ALA	0	-0.015	-0.009	26.931	0.004	0.004	0.000	0.000	0.000	0.000
70	A	240	GLY	0	0.040	0.037	27.848	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	241	TYR	0	0.016	-0.041	27.346	0.002	0.002	0.000	0.000	0.000	0.000
72	A	242	ARG	1	0.836	0.936	19.469	0.217	0.217	0.000	0.000	0.000	0.000
73	A	243	VAL	0	0.004	0.002	25.727	0.008	0.008	0.000	0.000	0.000	0.000
74	A	244	LEU	0	-0.021	0.001	22.985	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	245	LEU	0	0.011	-0.009	24.017	0.018	0.018	0.000	0.000	0.000	0.000
76	A	246	ARG	1	0.840	0.908	24.278	0.115	0.115	0.000	0.000	0.000	0.000
77	A	247	TYR	0	0.019	-0.016	20.143	0.010	0.010	0.000	0.000	0.000	0.000
78	A	248	GLU	-1	-0.785	-0.899	25.904	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	249	GLY	0	0.064	0.032	28.425	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	250	PHE	0	0.027	0.038	22.356	0.002	0.002	0.000	0.000	0.000	0.000
81	A	251	GLU	-1	-0.855	-0.906	28.063	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	252	ASN	0	0.005	-0.005	30.791	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	253	ASP	-1	-0.903	-0.945	25.311	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	254	ALA	0	0.008	-0.006	25.590	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	255	SER	0	-0.050	-0.023	21.250	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	256	HIS	1	0.893	0.944	18.260	0.200	0.200	0.000	0.000	0.000	0.000
87	A	257	ASP	-1	-0.791	-0.883	20.753	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	258	PHE	0	-0.023	-0.012	18.955	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	259	TRP	0	-0.003	0.001	19.662	0.031	0.031	0.000	0.000	0.000	0.000
90	A	260	CYS	0	-0.008	0.002	20.362	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	261	ASN	0	-0.017	0.003	22.544	0.024	0.024	0.000	0.000	0.000	0.000
92	A	262	LEU	0	0.003	-0.016	24.289	0.002	0.002	0.000	0.000	0.000	0.000
93	A	263	GLY	0	0.046	0.015	26.777	0.009	0.009	0.000	0.000	0.000	0.000
94	A	264	THR	0	-0.033	-0.006	21.725	0.004	0.004	0.000	0.000	0.000	0.000
95	A	265	VAL	0	0.003	-0.014	23.658	0.006	0.006	0.000	0.000	0.000	0.000
96	A	266	ASP	-1	-1.005	-1.001	20.825	-0.150	-0.150	0.000	0.000	0.000	0.000
97	A	267	VAL	0	0.076	0.042	24.509	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	268	HIS	1	0.824	0.918	26.639	0.092	0.092	0.000	0.000	0.000	0.000
99	A	269	PRO	0	0.063	0.041	30.113	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	270	ILE	0	0.019	-0.007	32.600	0.000	0.000	0.000	0.000	0.000	0.000
101	A	271	GLY	0	-0.009	0.001	34.377	0.004	0.004	0.000	0.000	0.000	0.000
102	A	272	TRP	0	0.005	0.006	27.840	0.002	0.002	0.000	0.000	0.000	0.000
103	A	273	CYS	0	-0.041	-0.045	29.668	0.002	0.002	0.000	0.000	0.000	0.000
104	A	274	ALA	0	-0.016	0.003	31.975	0.003	0.003	0.000	0.000	0.000	0.000
105	A	275	ILE	0	0.000	0.006	35.531	0.003	0.003	0.000	0.000	0.000	0.000
106	A	276	ASN	0	-0.077	-0.045	31.747	0.004	0.004	0.000	0.000	0.000	0.000
107	A	277	SER	0	-0.017	-0.001	31.897	0.001	0.001	0.000	0.000	0.000	0.000
108	A	278	LYS	1	0.898	0.970	26.182	0.055	0.055	0.000	0.000	0.000	0.000
109	A	279	ILE	0	0.018	-0.002	28.514	0.002	0.002	0.000	0.000	0.000	0.000
110	A	280	LEU	0	-0.033	-0.008	27.656	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	281	VAL	0	-0.021	-0.025	24.403	0.006	0.006	0.000	0.000	0.000	0.000
112	A	282	PRO	0	0.019	0.017	25.343	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	283	PRO	0	0.037	0.014	21.532	0.000	0.000	0.000	0.000	0.000	0.000
114	A	284	ARG	1	0.969	0.981	18.399	0.106	0.106	0.000	0.000	0.000	0.000
115	A	285	THR	0	0.000	-0.004	19.864	0.004	0.004	0.000	0.000	0.000	0.000
116	A	286	ILE	0	0.010	0.016	22.320	0.009	0.009	0.000	0.000	0.000	0.000
117	A	287	HIS	0	-0.055	-0.020	24.644	0.016	0.016	0.000	0.000	0.000	0.000
118	A	288	ALA	0	0.016	0.003	27.226	0.007	0.007	0.000	0.000	0.000	0.000
119	A	289	LYS	1	0.807	0.914	29.221	0.095	0.095	0.000	0.000	0.000	0.000
120	A	290	PHE	0	-0.014	-0.016	31.309	0.005	0.005	0.000	0.000	0.000	0.000
121	A	291	THR	0	0.044	0.026	32.984	0.000	0.000	0.000	0.000	0.000	0.000
122	A	292	ASP	-1	-0.875	-0.954	35.236	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	293	TRP	0	0.010	-0.008	29.503	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	294	LYS	1	0.972	0.994	34.338	0.039	0.039	0.000	0.000	0.000	0.000
125	A	295	GLY	0	0.036	0.015	36.547	0.000	0.000	0.000	0.000	0.000	0.000
126	A	296	TYR	0	-0.066	-0.058	32.625	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	297	LEU	0	0.006	-0.011	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	298	MET	0	-0.026	-0.005	35.654	0.000	0.000	0.000	0.000	0.000	0.000
129	A	299	LYS	1	0.944	0.965	39.357	0.044	0.044	0.000	0.000	0.000	0.000
130	A	300	ARG	1	0.815	0.899	33.283	0.080	0.080	0.000	0.000	0.000	0.000
131	A	301	LEU	0	-0.023	-0.006	34.775	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	302	VAL	0	-0.011	0.014	38.379	0.002	0.002	0.000	0.000	0.000	0.000
133	A	303	GLY	0	-0.012	-0.011	42.145	0.000	0.000	0.000	0.000	0.000	0.000
134	A	304	SER	0	-0.030	-0.013	37.311	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	305	ARG	1	0.986	1.001	38.482	0.052	0.052	0.000	0.000	0.000	0.000
136	A	306	THR	0	-0.008	-0.033	34.000	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	307	LEU	0	0.013	-0.012	30.538	0.001	0.001	0.000	0.000	0.000	0.000
138	A	308	PRO	0	0.032	0.019	35.097	0.003	0.003	0.000	0.000	0.000	0.000
139	A	309	VAL	0	0.010	-0.004	36.555	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	310	ASP	-1	-0.914	-0.961	37.013	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	311	PHE	0	0.001	0.025	31.037	0.001	0.001	0.000	0.000	0.000	0.000
142	A	312	HIS	0	0.055	0.008	27.886	0.005	0.005	0.000	0.000	0.000	0.000
143	A	313	ILE	0	-0.018	-0.002	32.580	0.001	0.001	0.000	0.000	0.000	0.000
144	A	314	LYS	1	0.962	0.959	35.494	0.045	0.045	0.000	0.000	0.000	0.000
145	A	315	MET	0	-0.018	0.010	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	316	VAL	0	0.018	0.008	31.292	0.001	0.001	0.000	0.000	0.000	0.000
147	A	317	GLU	-1	-0.869	-0.929	33.684	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	318	SER	0	-0.086	-0.034	35.846	0.001	0.001	0.000	0.000	0.000	0.000
149	A	319	MET	0	-0.027	-0.011	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	320	LYS	1	0.839	0.929	34.746	0.038	0.038	0.000	0.000	0.000	0.000
151	A	321	TYR	0	0.046	0.007	33.534	0.000	0.000	0.000	0.000	0.000	0.000
152	A	322	PRO	0	0.006	-0.006	38.706	0.002	0.002	0.000	0.000	0.000	0.000
153	A	323	PHE	0	0.028	0.006	39.899	0.002	0.002	0.000	0.000	0.000	0.000
154	A	324	ARG	1	0.910	0.938	37.002	0.027	0.027	0.000	0.000	0.000	0.000
155	A	325	GLN	0	0.039	0.011	35.876	0.001	0.001	0.000	0.000	0.000	0.000
156	A	326	GLY	0	-0.004	0.001	39.035	0.001	0.001	0.000	0.000	0.000	0.000
157	A	327	MET	0	-0.081	-0.012	42.278	0.000	0.000	0.000	0.000	0.000	0.000
158	A	328	ARG	1	0.816	0.881	43.798	0.011	0.011	0.000	0.000	0.000	0.000
159	A	329	LEU	0	-0.038	-0.010	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	330	GLU	-1	-0.723	-0.864	47.151	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	331	VAL	0	0.009	0.003	42.687	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	332	VAL	0	0.007	-0.005	45.547	0.002	0.002	0.000	0.000	0.000	0.000
163	A	333	ASP	-1	-0.824	-0.884	45.300	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	334	LYS	1	0.893	0.908	39.377	0.020	0.020	0.000	0.000	0.000	0.000
165	A	335	SER	0	-0.062	-0.047	44.362	0.000	0.000	0.000	0.000	0.000	0.000
166	A	336	GLN	0	-0.028	-0.009	46.372	0.001	0.001	0.000	0.000	0.000	0.000
167	A	337	VAL	0	0.054	0.037	46.655	0.000	0.000	0.000	0.000	0.000	0.000
168	A	338	SER	0	-0.001	0.007	49.354	0.000	0.000	0.000	0.000	0.000	0.000
169	A	339	ARG	1	0.798	0.880	50.018	0.014	0.014	0.000	0.000	0.000	0.000
170	A	340	THR	0	-0.021	-0.041	49.599	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	341	ARG	1	0.869	0.914	44.640	0.015	0.015	0.000	0.000	0.000	0.000
172	A	342	MET	0	-0.009	0.021	47.819	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	343	ALA	0	0.021	0.002	42.563	0.000	0.000	0.000	0.000	0.000	0.000
174	A	344	VAL	0	-0.016	-0.001	41.911	0.000	0.000	0.000	0.000	0.000	0.000
175	A	345	VAL	0	-0.026	-0.015	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	346	ASP	-1	-0.812	-0.917	34.115	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	347	THR	0	-0.015	0.002	30.593	0.000	0.000	0.000	0.000	0.000	0.000
178	A	348	VAL	0	-0.057	-0.032	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	349	ILE	0	0.012	0.003	26.869	0.000	0.000	0.000	0.000	0.000	0.000
180	A	350	GLY	0	0.046	0.024	31.382	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	351	GLY	0	-0.040	-0.022	32.139	0.000	0.000	0.000	0.000	0.000	0.000
182	A	352	ARG	1	0.847	0.936	31.444	0.055	0.055	0.000	0.000	0.000	0.000
183	A	353	LEU	0	-0.040	-0.023	34.437	0.001	0.001	0.000	0.000	0.000	0.000
184	A	354	ARG	1	0.849	0.905	32.104	0.021	0.021	0.000	0.000	0.000	0.000
185	A	355	LEU	0	-0.064	-0.037	35.414	0.002	0.002	0.000	0.000	0.000	0.000
186	A	356	LEU	0	0.103	0.049	36.175	0.000	0.000	0.000	0.000	0.000	0.000
187	A	357	TYR	0	-0.025	-0.019	39.976	0.000	0.000	0.000	0.000	0.000	0.000
188	A	358	GLU	-1	-0.827	-0.911	43.371	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	359	ASP	-1	-0.719	-0.845	46.112	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	360	GLY	0	-0.238	-0.141	42.885	0.000	0.000	0.000	0.000	0.000	0.000
191	A	361	ASP	-1	-0.766	-0.858	40.599	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	362	SER	0	-0.104	-0.078	37.186	0.002	0.002	0.000	0.000	0.000	0.000
193	A	363	ASP	-1	-0.986	-0.971	34.963	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	364	ASP	-1	-0.842	-0.884	35.842	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	365	ASP	-1	-0.882	-0.919	33.737	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	366	PHE	0	-0.004	-0.025	37.380	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	367	TRP	0	0.071	0.036	30.264	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	368	CYS	0	-0.036	-0.006	35.744	0.000	0.000	0.000	0.000	0.000	0.000
199	A	369	HIS	0	0.123	0.073	35.748	0.002	0.002	0.000	0.000	0.000	0.000
200	A	370	MET	0	0.003	-0.003	37.981	0.003	0.003	0.000	0.000	0.000	0.000
201	A	371	TRP	0	-0.042	-0.046	40.444	0.002	0.002	0.000	0.000	0.000	0.000
202	A	372	SER	0	0.033	0.029	40.952	0.001	0.001	0.000	0.000	0.000	0.000
203	A	373	PRO	0	-0.003	-0.008	42.695	0.002	0.002	0.000	0.000	0.000	0.000
204	A	374	LEU	0	0.007	0.002	41.835	0.002	0.002	0.000	0.000	0.000	0.000
205	A	375	ILE	0	-0.003	0.011	42.310	0.002	0.002	0.000	0.000	0.000	0.000
206	A	376	HIS	1	0.880	0.931	45.814	0.022	0.022	0.000	0.000	0.000	0.000
207	A	377	PRO	0	0.015	0.034	48.820	0.001	0.001	0.000	0.000	0.000	0.000
208	A	378	VAL	0	0.068	0.032	50.261	0.000	0.000	0.000	0.000	0.000	0.000
209	A	379	GLY	0	-0.081	-0.041	52.480	0.000	0.000	0.000	0.000	0.000	0.000
210	A	380	TRP	0	-0.044	-0.015	52.765	0.000	0.000	0.000	0.000	0.000	0.000
211	A	381	SER	0	0.006	-0.013	53.285	0.000	0.000	0.000	0.000	0.000	0.000
212	A	382	ARG	1	0.908	0.956	54.663	0.013	0.013	0.000	0.000	0.000	0.000
213	A	383	ARG	1	0.903	0.975	55.969	0.017	0.017	0.000	0.000	0.000	0.000
214	A	384	VAL	0	-0.037	-0.023	56.207	0.000	0.000	0.000	0.000	0.000	0.000
215	A	385	GLY	0	0.061	0.036	59.408	0.000	0.000	0.000	0.000	0.000	0.000
216	A	386	HIS	0	-0.043	-0.033	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	387	GLY	0	0.036	0.022	56.450	0.001	0.001	0.000	0.000	0.000	0.000
218	A	388	ILE	0	-0.059	0.028	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	389	LYS	1	0.901	0.941	48.078	0.011	0.011	0.000	0.000	0.000	0.000
220	A	390	MET	0	0.015	0.006	53.263	0.000	0.000	0.000	0.000	0.000	0.000
221	A	391	NME	0	-0.016	-0.004	53.045	0.001	0.001	0.000	0.000	0.000	0.000
222	A	407	ACE	0	0.037	0.010	46.349	0.000	0.000	0.000	0.000	0.000	0.000
223	A	408	CYS	0	-0.023	-0.002	46.466	0.000	0.000	0.000	0.000	0.000	0.000
224	A	409	ASP	-1	-0.800	-0.877	47.389	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	410	ALA	0	0.004	-0.009	45.785	0.000	0.000	0.000	0.000	0.000	0.000
226	A	411	VAL	0	0.038	0.007	47.913	0.000	0.000	0.000	0.000	0.000	0.000
227	A	412	PRO	0	0.049	0.002	49.772	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	413	TYR	0	-0.040	-0.021	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	414	LEU	0	0.007	0.018	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	415	PHE	0	0.004	0.020	45.544	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	416	LYS	1	0.935	0.974	44.682	0.036	0.036	0.000	0.000	0.000	0.000
232	A	417	LYS	1	0.841	0.915	47.329	0.025	0.025	0.000	0.000	0.000	0.000
233	A	418	VAL	0	-0.011	0.003	50.472	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	419	ARG	1	0.899	0.938	49.136	0.032	0.032	0.000	0.000	0.000	0.000
235	A	420	ALA	0	0.023	0.014	54.281	0.001	0.001	0.000	0.000	0.000	0.000
236	A	421	VAL	0	0.011	-0.003	57.415	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	422	TYR	0	-0.016	-0.007	59.713	0.001	0.001	0.000	0.000	0.000	0.000
238	A	423	THR	0	-0.028	-0.025	62.803	0.000	0.000	0.000	0.000	0.000	0.000
239	A	424	GLU	-1	-0.893	-0.916	65.300	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	425	GLY	0	0.018	0.000	68.851	0.000	0.000	0.000	0.000	0.000	0.000
241	A	426	GLY	0	-0.028	-0.013	69.305	0.000	0.000	0.000	0.000	0.000	0.000
242	A	427	TRP	0	0.046	0.032	60.108	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	428	PHE	0	0.033	-0.003	58.965	0.000	0.000	0.000	0.000	0.000	0.000
244	A	429	GLU	-1	-0.882	-0.949	63.937	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	430	GLU	-1	-0.874	-0.955	64.042	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	431	GLY	0	-0.020	-0.008	64.106	0.000	0.000	0.000	0.000	0.000	0.000
247	A	432	MET	0	-0.090	-0.003	63.484	0.000	0.000	0.000	0.000	0.000	0.000
248	A	433	LYS	1	0.884	0.950	61.284	0.016	0.016	0.000	0.000	0.000	0.000
249	A	434	LEU	0	-0.043	-0.031	55.969	0.000	0.000	0.000	0.000	0.000	0.000
250	A	435	GLU	-1	-0.717	-0.856	53.956	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	436	ALA	0	0.017	0.006	51.837	0.000	0.000	0.000	0.000	0.000	0.000
252	A	437	ILE	0	-0.014	0.004	45.002	0.000	0.000	0.000	0.000	0.000	0.000
253	A	438	ASP	-1	-0.825	-0.906	47.352	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	439	PRO	0	-0.048	-0.028	45.404	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	440	LEU	0	-0.028	-0.012	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	441	ASN	0	-0.039	-0.011	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	442	LEU	0	0.064	0.022	40.323	0.000	0.000	0.000	0.000	0.000	0.000
258	A	443	GLY	0	0.056	0.039	42.324	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	444	ASN	0	-0.024	-0.008	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	445	ILE	0	0.003	-0.002	46.706	0.000	0.000	0.000	0.000	0.000	0.000
261	A	446	CYS	0	-0.003	0.010	49.556	0.000	0.000	0.000	0.000	0.000	0.000
262	A	447	VAL	0	-0.012	0.004	52.562	0.000	0.000	0.000	0.000	0.000	0.000
263	A	448	ALA	0	0.002	-0.002	54.983	0.000	0.000	0.000	0.000	0.000	0.000
264	A	449	THR	0	-0.021	-0.010	57.041	0.001	0.001	0.000	0.000	0.000	0.000
265	A	450	VAL	0	-0.012	-0.004	58.812	0.000	0.000	0.000	0.000	0.000	0.000
266	A	462	CYS	0	-0.013	-0.012	55.086	0.001	0.001	0.000	0.000	0.000	0.000
267	A	452	LYS	1	0.914	0.959	60.426	0.014	0.014	0.000	0.000	0.000	0.000
268	A	453	VAL	0	-0.002	0.016	60.533	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	454	LEU	0	-0.082	-0.045	56.968	0.001	0.001	0.000	0.000	0.000	0.000
270	A	455	LEU	0	0.009	0.013	60.887	0.000	0.000	0.000	0.000	0.000	0.000
271	A	456	ASP	-1	-0.857	-0.949	58.029	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	457	GLY	0	0.007	0.013	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	458	TYR	0	-0.024	-0.012	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	459	LEU	0	0.002	0.014	56.128	0.001	0.001	0.000	0.000	0.000	0.000
275	A	460	MET	0	-0.035	0.007	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	461	ILE	0	0.011	0.004	54.329	0.000	0.000	0.000	0.000	0.000	0.000
277	A	463	VAL	0	0.083	0.043	51.710	0.000	0.000	0.000	0.000	0.000	0.000
278	A	464	ASP	-1	-0.731	-0.846	55.161	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	465	NME	0	-0.053	-0.021	56.609	0.000	0.000	0.000	0.000	0.000	0.000
280	A	472	ACE	0	-0.065	-0.060	53.468	0.000	0.000	0.000	0.000	0.000	0.000
281	A	473	ASP	-1	-0.893	-0.950	52.507	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	474	TRP	0	-0.015	-0.005	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	475	PHE	0	0.063	0.027	46.602	0.000	0.000	0.000	0.000	0.000	0.000
284	A	476	CYS	0	-0.021	-0.005	51.718	0.000	0.000	0.000	0.000	0.000	0.000
285	A	477	TYR	0	0.019	-0.011	47.934	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	478	HIS	0	0.002	0.023	51.984	0.000	0.000	0.000	0.000	0.000	0.000
287	A	479	ALA	0	0.036	0.008	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	480	SER	0	-0.073	-0.088	53.406	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	481	SER	0	-0.064	-0.011	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	482	HIS	0	0.028	0.009	47.928	0.000	0.000	0.000	0.000	0.000	0.000
291	A	483	ALA	0	-0.005	0.003	47.410	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	484	ILE	0	-0.020	-0.003	49.194	0.001	0.001	0.000	0.000	0.000	0.000
293	A	485	PHE	0	0.011	-0.012	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	486	PRO	0	0.023	0.021	54.871	0.001	0.001	0.000	0.000	0.000	0.000
295	A	487	ALA	0	0.077	0.040	57.571	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	488	THR	0	-0.106	-0.055	58.448	0.000	0.000	0.000	0.000	0.000	0.000
297	A	489	PHE	0	0.020	0.012	50.425	0.000	0.000	0.000	0.000	0.000	0.000
298	A	490	CYS	0	0.022	0.012	52.150	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	491	GLN	0	0.009	0.005	53.481	0.000	0.000	0.000	0.000	0.000	0.000
300	A	492	LYS	1	0.837	0.910	56.175	0.023	0.023	0.000	0.000	0.000	0.000
301	A	493	ASN	0	-0.051	-0.023	51.213	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	494	ASP	-1	-0.870	-0.921	50.640	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	495	ILE	0	-0.090	-0.036	48.002	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	496	GLU	-1	-0.898	-0.948	47.656	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	497	LEU	0	-0.052	-0.023	49.986	0.000	0.000	0.000	0.000	0.000	0.000
306	A	498	THR	0	0.018	-0.008	49.951	0.000	0.000	0.000	0.000	0.000	0.000
307	A	499	PRO	0	-0.036	-0.005	52.312	0.001	0.001	0.000	0.000	0.000	0.000
308	A	500	PRO	0	-0.005	-0.028	54.965	0.000	0.000	0.000	0.000	0.000	0.000
309	A	501	LYS	1	0.941	0.957	53.225	0.018	0.018	0.000	0.000	0.000	0.000
310	A	502	GLY	0	0.004	-0.002	56.158	0.001	0.001	0.000	0.000	0.000	0.000
311	A	503	TYR	0	-0.060	-0.010	57.753	0.001	0.001	0.000	0.000	0.000	0.000
312	A	504	GLU	-1	-0.816	-0.880	53.097	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	505	ALA	0	0.024	-0.002	51.903	0.000	0.000	0.000	0.000	0.000	0.000
314	A	506	GLN	0	-0.110	-0.052	53.860	0.001	0.001	0.000	0.000	0.000	0.000
315	A	507	THR	0	-0.001	-0.021	57.566	0.000	0.000	0.000	0.000	0.000	0.000
316	A	508	PHE	0	0.017	0.005	58.349	0.001	0.001	0.000	0.000	0.000	0.000
317	A	509	ASN	0	0.024	-0.004	60.250	0.000	0.000	0.000	0.000	0.000	0.000
318	A	510	TRP	0	0.027	-0.003	58.139	0.001	0.001	0.000	0.000	0.000	0.000
319	A	511	GLU	-1	-0.903	-0.935	63.257	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	512	ASN	0	0.027	-0.010	66.200	0.001	0.001	0.000	0.000	0.000	0.000
321	A	513	TYR	0	-0.089	-0.040	61.275	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	LEU	0	-0.013	0.006	64.744	0.000	0.000	0.000	0.000	0.000	0.000
323	A	515	GLU	-1	-0.770	-0.860	67.197	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	516	LYS	1	0.873	0.922	64.533	0.015	0.015	0.000	0.000	0.000	0.000
325	A	517	THR	0	-0.085	-0.068	65.029	0.000	0.000	0.000	0.000	0.000	0.000
326	A	518	LYS	1	0.793	0.909	68.496	0.012	0.012	0.000	0.000	0.000	0.000
327	A	519	SER	0	-0.012	0.010	66.339	0.000	0.000	0.000	0.000	0.000	0.000
328	A	520	LYS	1	0.884	0.924	67.392	0.014	0.014	0.000	0.000	0.000	0.000
329	A	521	ALA	0	0.030	0.008	63.527	0.000	0.000	0.000	0.000	0.000	0.000
330	A	522	ALA	0	0.005	0.001	61.360	0.000	0.000	0.000	0.000	0.000	0.000
331	A	523	PRO	0	-0.020	-0.017	62.761	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	524	SER	0	0.065	0.002	61.176	0.000	0.000	0.000	0.000	0.000	0.000
333	A	525	ARG	1	0.851	0.924	60.965	0.017	0.017	0.000	0.000	0.000	0.000
334	A	526	LEU	0	-0.047	-0.012	61.463	0.000	0.000	0.000	0.000	0.000	0.000
335	A	527	PHE	0	-0.004	0.009	56.180	0.000	0.000	0.000	0.000	0.000	0.000
336	A	528	ASN	0	0.029	0.014	52.335	0.000	0.000	0.000	0.000	0.000	0.000
337	A	529	MET	0	-0.070	-0.030	49.595	0.000	0.000	0.000	0.000	0.000	0.000
338	A	530	ASP	-1	-0.830	-0.891	51.434	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	531	CYS	0	-0.003	0.007	50.271	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	532	PRO	0	0.009	0.015	47.439	0.000	0.000	0.000	0.000	0.000	0.000
341	A	533	ASN	0	-0.018	-0.019	46.453	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	534	HIS	0	0.009	-0.019	43.394	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	535	GLY	0	0.027	0.022	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	536	PHE	0	0.016	0.007	36.611	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	537	LYS	1	0.937	0.940	38.739	0.060	0.060	0.000	0.000	0.000	0.000
346	A	538	VAL	0	0.076	0.043	38.082	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	539	GLY	0	-0.013	-0.013	35.324	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	540	MET	0	-0.097	-0.011	33.536	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	541	LYS	1	0.872	0.961	28.434	0.107	0.107	0.000	0.000	0.000	0.000
350	A	542	LEU	0	-0.016	-0.014	30.284	0.001	0.001	0.000	0.000	0.000	0.000
351	A	543	GLU	-1	-0.731	-0.860	25.482	-0.129	-0.129	0.000	0.000	0.000	0.000
352	A	544	ALA	0	0.012	0.004	29.459	0.006	0.006	0.000	0.000	0.000	0.000
353	A	545	VAL	0	-0.005	0.004	30.912	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	546	ASP	-1	-0.807	-0.919	31.917	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	547	LEU	0	-0.111	-0.075	33.483	0.003	0.003	0.000	0.000	0.000	0.000
356	A	548	MET	0	0.024	0.022	36.287	0.003	0.003	0.000	0.000	0.000	0.000
357	A	549	GLU	-1	-0.903	-0.936	31.582	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	550	PRO	0	0.024	0.001	32.488	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	551	ARG	1	0.876	0.941	27.682	0.038	0.038	0.000	0.000	0.000	0.000
360	A	552	LEU	0	-0.023	0.034	26.930	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	553	ILE	0	0.028	0.011	27.500	0.002	0.002	0.000	0.000	0.000	0.000
362	A	554	CYS	0	0.011	0.015	26.386	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	555	VAL	0	0.003	0.006	23.849	0.002	0.002	0.000	0.000	0.000	0.000
364	A	556	ALA	0	0.025	0.025	27.033	0.007	0.007	0.000	0.000	0.000	0.000
365	A	557	THR	0	-0.041	-0.051	30.565	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	558	VAL	0	-0.029	-0.002	33.057	0.005	0.005	0.000	0.000	0.000	0.000
367	A	559	LYS	1	0.900	0.949	36.733	0.052	0.052	0.000	0.000	0.000	0.000
368	A	560	ARG	1	0.815	0.895	38.579	0.041	0.041	0.000	0.000	0.000	0.000
369	A	561	VAL	0	-0.006	-0.008	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	562	VAL	0	-0.007	0.006	43.891	0.001	0.001	0.000	0.000	0.000	0.000
371	A	563	HIS	0	0.007	-0.015	47.480	0.000	0.000	0.000	0.000	0.000	0.000
372	A	564	ARG	1	0.818	0.875	46.776	0.035	0.035	0.000	0.000	0.000	0.000
373	A	565	LEU	0	-0.028	0.009	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	566	LEU	0	-0.034	-0.026	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	567	SER	0	0.019	0.033	40.698	0.001	0.001	0.000	0.000	0.000	0.000
376	A	568	ILE	0	-0.025	-0.014	34.513	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	569	HIS	0	-0.050	-0.050	32.873	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	570	PHE	0	0.026	0.009	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	571	ASP	-1	-0.821	-0.909	27.650	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	572	GLY	0	-0.031	-0.025	27.819	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	573	TRP	0	-0.014	0.008	27.816	0.006	0.006	0.000	0.000	0.000	0.000
382	A	574	ASP	-1	-0.839	-0.926	31.595	-0.045	-0.045	0.000	0.000	0.000	0.000
383	A	575	SER	0	-0.026	-0.047	35.134	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	576	GLU	-1	-0.945	-0.952	37.910	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	577	TYR	0	-0.035	-0.019	35.059	0.001	0.001	0.000	0.000	0.000	0.000
386	A	578	ASP	-1	-0.802	-0.889	36.807	-0.056	-0.056	0.000	0.000	0.000	0.000
387	A	579	GLN	0	0.014	0.012	35.994	0.004	0.004	0.000	0.000	0.000	0.000
388	A	580	TRP	0	-0.009	-0.015	39.648	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	581	VAL	0	-0.025	-0.009	38.768	0.001	0.001	0.000	0.000	0.000	0.000
390	A	582	ASP	-1	-0.777	-0.903	42.188	-0.040	-0.040	0.000	0.000	0.000	0.000
391	A	583	CYS	0	-0.040	-0.009	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	584	GLU	-1	-0.876	-0.934	41.080	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	585	SER	0	-0.026	-0.001	39.257	0.001	0.001	0.000	0.000	0.000	0.000
394	A	586	PRO	0	0.030	0.008	38.675	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	587	ASP	-1	-0.879	-0.924	35.796	-0.047	-0.047	0.000	0.000	0.000	0.000
396	A	588	ILE	0	-0.001	0.007	34.102	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	589	TYR	0	-0.025	-0.036	30.682	0.004	0.004	0.000	0.000	0.000	0.000
398	A	590	PRO	0	0.007	0.020	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	591	VAL	0	0.050	0.023	25.361	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	592	GLY	0	0.000	-0.013	24.397	0.001	0.001	0.000	0.000	0.000	0.000
401	A	593	TRP	0	0.013	0.004	25.484	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	594	CYS	0	-0.033	-0.015	23.793	0.007	0.007	0.000	0.000	0.000	0.000
403	A	595	GLU	-1	-0.838	-0.909	19.717	-0.205	-0.205	0.000	0.000	0.000	0.000
404	A	596	LEU	0	-0.078	-0.032	22.744	0.003	0.003	0.000	0.000	0.000	0.000
405	A	597	THR	0	-0.068	-0.034	25.622	0.007	0.007	0.000	0.000	0.000	0.000
406	A	598	GLY	0	0.015	0.018	22.891	0.008	0.008	0.000	0.000	0.000	0.000
407	A	599	TYR	0	-0.103	-0.075	23.434	0.006	0.006	0.000	0.000	0.000	0.000
408	A	600	GLN	0	0.004	-0.008	20.370	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	601	LEU	0	-0.018	-0.009	21.696	0.008	0.008	0.000	0.000	0.000	0.000
410	A	602	GLN	0	-0.033	-0.029	21.651	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	603	PRO	0	-0.010	-0.022	19.558	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	604	PRO	0	-0.009	0.013	22.111	0.008	0.008	0.000	0.000	0.000	0.000
413	A	605	NME	0	0.000	0.008	21.295	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:ACE )