FMO DATABASE

FMODB ID: RYYK8

Calculation Name: 5EFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFR

Chain ID: A

ChEMBL ID:

UniProt ID: G2SES0

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6658435.56056
FMO2-HF: Nuclear repulsion	6493719.843033
FMO2-HF: Total energy	-164715.717527
FMO2-MP2: Total energy	-165204.833335

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:302:SER)

Summations of interaction energy for fragment #1(A:302: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.
-7.436	-4.295	0.12	-1.41	-1.852	0.003

Interaction energy analysis for fragmet #1(A:302:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.016

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	304	TYR	0	-0.001	0.001	2.896	-0.250	2.790	0.122	-1.386	-1.777	0.003
4	A	305	ILE	0	-0.032	-0.005	6.823	0.056	0.056	0.000	0.000	0.000	0.000
5	A	306	ARG	1	0.901	0.952	10.282	1.162	1.162	0.000	0.000	0.000	0.000
6	A	307	ASN	0	-0.028	-0.031	13.008	0.177	0.177	0.000	0.000	0.000	0.000
7	A	308	ILE	0	-0.006	-0.016	14.168	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	309	GLU	-1	-0.894	-0.920	17.217	-0.588	-0.588	0.000	0.000	0.000	0.000
9	A	310	TRP	0	-0.024	-0.040	19.400	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	311	GLU	-1	-0.881	-0.927	23.055	-0.342	-0.342	0.000	0.000	0.000	0.000
11	A	312	GLY	0	0.027	0.013	25.856	0.004	0.004	0.000	0.000	0.000	0.000
12	A	313	ASN	0	-0.128	-0.074	26.700	0.010	0.010	0.000	0.000	0.000	0.000
13	A	314	THR	0	-0.035	-0.028	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	315	VAL	0	-0.105	-0.048	31.729	0.010	0.010	0.000	0.000	0.000	0.000
15	A	316	PHE	0	-0.042	-0.024	27.963	0.016	0.016	0.000	0.000	0.000	0.000
16	A	317	PRO	0	0.027	0.018	28.384	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	318	ASP	-1	-0.733	-0.864	23.836	-0.320	-0.320	0.000	0.000	0.000	0.000
18	A	319	GLU	-1	-0.950	-0.982	23.423	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	320	ALA	0	-0.023	-0.014	23.610	0.004	0.004	0.000	0.000	0.000	0.000
20	A	321	LEU	0	0.017	0.015	22.427	0.015	0.015	0.000	0.000	0.000	0.000
21	A	322	THR	0	0.007	0.007	18.091	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	323	GLU	-1	-1.013	-1.016	19.042	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	324	ALA	0	-0.018	0.008	20.610	0.026	0.026	0.000	0.000	0.000	0.000
24	A	325	LEU	0	0.009	0.004	15.398	0.019	0.019	0.000	0.000	0.000	0.000
25	A	326	GLY	0	-0.054	-0.007	16.288	0.024	0.024	0.000	0.000	0.000	0.000
26	A	327	PHE	0	-0.049	-0.036	10.165	0.033	0.033	0.000	0.000	0.000	0.000
27	A	328	LYS	1	0.944	0.972	13.304	0.196	0.196	0.000	0.000	0.000	0.000
28	A	329	LYS	1	0.942	1.008	12.428	0.653	0.653	0.000	0.000	0.000	0.000
29	A	330	GLY	0	0.044	-0.006	10.661	0.115	0.115	0.000	0.000	0.000	0.000
30	A	331	ASP	-1	-0.903	-0.934	9.134	-0.339	-0.339	0.000	0.000	0.000	0.000
31	A	332	PRO	0	-0.001	-0.014	4.536	-0.493	-0.462	-0.001	-0.009	-0.021	0.000
32	A	333	PHE	0	0.017	0.002	5.112	0.545	0.545	0.000	0.000	0.000	0.000
33	A	334	ASN	0	-0.018	-0.016	5.612	0.490	0.490	0.000	0.000	0.000	0.000
34	A	335	ARG	1	0.979	1.001	8.185	0.014	0.014	0.000	0.000	0.000	0.000
35	A	336	LYS	1	0.949	0.990	10.497	-0.350	-0.350	0.000	0.000	0.000	0.000
36	A	337	LYS	1	0.893	0.951	11.653	0.059	0.059	0.000	0.000	0.000	0.000
37	A	338	LEU	0	0.012	0.003	12.069	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	339	GLU	-1	-0.881	-0.961	13.802	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	340	GLU	-1	-0.917	-0.968	16.284	0.164	0.164	0.000	0.000	0.000	0.000
40	A	341	ASN	0	-0.050	-0.044	16.577	0.043	0.043	0.000	0.000	0.000	0.000
41	A	342	LEU	0	0.018	0.032	17.654	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	343	TYR	0	-0.008	0.018	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	344	GLY	0	0.028	-0.001	21.223	0.013	0.013	0.000	0.000	0.000	0.000
44	A	345	ASN	0	-0.016	0.010	20.419	0.032	0.032	0.000	0.000	0.000	0.000
45	A	346	LYS	1	0.923	0.937	22.012	-0.181	-0.181	0.000	0.000	0.000	0.000
46	A	347	ARG	1	0.909	0.949	21.771	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	348	SER	0	0.062	0.048	25.585	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	349	THR	0	-0.017	-0.013	22.720	0.003	0.003	0.000	0.000	0.000	0.000
49	A	350	ASP	-1	-0.801	-0.858	21.684	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	351	VAL	0	0.059	0.017	20.823	0.007	0.007	0.000	0.000	0.000	0.000
51	A	352	SER	0	-0.014	-0.035	23.347	0.005	0.005	0.000	0.000	0.000	0.000
52	A	353	SER	0	-0.073	-0.068	25.437	0.011	0.011	0.000	0.000	0.000	0.000
53	A	354	LEU	0	-0.009	0.013	25.367	0.011	0.011	0.000	0.000	0.000	0.000
54	A	355	TYR	0	-0.045	-0.029	26.872	0.002	0.002	0.000	0.000	0.000	0.000
55	A	356	MET	0	-0.051	-0.027	28.374	0.014	0.014	0.000	0.000	0.000	0.000
56	A	357	ASN	0	-0.015	-0.008	29.994	0.010	0.010	0.000	0.000	0.000	0.000
57	A	358	ARG	1	0.909	0.951	32.681	0.104	0.104	0.000	0.000	0.000	0.000
58	A	359	GLY	0	0.076	0.037	34.855	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	360	TYR	0	-0.020	0.006	32.248	0.001	0.001	0.000	0.000	0.000	0.000
60	A	361	MET	0	-0.031	-0.009	32.177	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	362	LEU	0	-0.039	-0.027	32.347	0.000	0.000	0.000	0.000	0.000	0.000
62	A	363	PHE	0	0.024	0.023	24.844	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	364	ARG	1	0.933	0.954	25.799	0.180	0.180	0.000	0.000	0.000	0.000
64	A	365	ALA	0	0.008	0.014	22.165	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	366	GLU	-1	-0.914	-0.956	21.719	-0.275	-0.275	0.000	0.000	0.000	0.000
66	A	367	PRO	0	-0.056	-0.021	16.278	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	368	THR	0	-0.030	-0.017	16.903	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	369	ILE	0	-0.014	-0.013	10.262	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	370	ARG	1	0.898	0.944	13.080	0.779	0.779	0.000	0.000	0.000	0.000
70	A	371	VAL	0	0.027	0.025	8.518	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	372	VAL	0	-0.065	-0.022	10.812	0.271	0.271	0.000	0.000	0.000	0.000
72	A	373	GLY	0	0.011	0.005	12.063	0.132	0.132	0.000	0.000	0.000	0.000
73	A	374	GLY	0	-0.029	-0.024	9.017	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	375	ASP	-1	-0.828	-0.923	4.662	-6.513	-6.443	-0.001	-0.015	-0.054	0.000
75	A	376	SER	0	-0.088	-0.038	6.762	-0.419	-0.419	0.000	0.000	0.000	0.000
76	A	377	LEU	0	-0.026	-0.015	7.656	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	378	ASP	-1	-0.823	-0.927	9.910	-0.897	-0.897	0.000	0.000	0.000	0.000
78	A	379	LEU	0	-0.063	-0.040	11.222	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	380	HIS	0	0.008	-0.004	14.736	0.019	0.019	0.000	0.000	0.000	0.000
80	A	381	PHE	0	-0.022	-0.018	15.609	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	382	ASP	-1	-0.783	-0.858	20.563	-0.395	-0.395	0.000	0.000	0.000	0.000
82	A	383	VAL	0	-0.062	-0.046	24.052	0.017	0.017	0.000	0.000	0.000	0.000
83	A	384	TYR	0	-0.033	-0.007	26.228	0.013	0.013	0.000	0.000	0.000	0.000
84	A	385	GLU	-1	-0.717	-0.858	29.480	-0.170	-0.170	0.000	0.000	0.000	0.000
85	A	386	GLY	0	0.007	-0.002	31.491	0.010	0.010	0.000	0.000	0.000	0.000
86	A	387	ASP	-1	-0.917	-0.961	34.773	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	388	VAL	0	-0.056	-0.029	36.704	0.000	0.000	0.000	0.000	0.000	0.000
88	A	389	PHE	0	-0.032	-0.018	37.324	0.004	0.004	0.000	0.000	0.000	0.000
89	A	390	GLU	-1	-0.937	-0.961	39.908	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	391	PHE	0	-0.024	-0.021	38.341	0.000	0.000	0.000	0.000	0.000	0.000
91	A	392	GLY	0	0.042	0.026	43.266	0.000	0.000	0.000	0.000	0.000	0.000
92	A	393	THR	0	-0.035	-0.031	46.496	0.004	0.004	0.000	0.000	0.000	0.000
93	A	394	ILE	0	0.014	0.021	43.854	0.000	0.000	0.000	0.000	0.000	0.000
94	A	395	ASN	0	-0.013	-0.013	47.092	0.004	0.004	0.000	0.000	0.000	0.000
95	A	396	ILE	0	-0.016	-0.008	47.247	0.001	0.001	0.000	0.000	0.000	0.000
96	A	397	VAL	0	-0.043	-0.020	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	398	GLY	0	0.051	0.025	48.950	0.002	0.002	0.000	0.000	0.000	0.000
98	A	399	ASN	0	-0.035	-0.011	50.731	0.001	0.001	0.000	0.000	0.000	0.000
99	A	400	GLN	0	0.008	0.001	52.440	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	401	LYS	1	0.919	0.949	54.677	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	402	THR	0	-0.044	-0.006	51.209	0.001	0.001	0.000	0.000	0.000	0.000
102	A	403	LYS	1	0.962	0.976	54.215	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	404	GLU	-1	-0.752	-0.851	52.154	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	405	HIS	0	-0.005	-0.011	51.594	0.000	0.000	0.000	0.000	0.000	0.000
105	A	406	VAL	0	-0.068	-0.038	50.209	0.000	0.000	0.000	0.000	0.000	0.000
106	A	407	ILE	0	0.051	0.032	46.576	0.002	0.002	0.000	0.000	0.000	0.000
107	A	408	ARG	1	0.845	0.883	47.025	0.007	0.007	0.000	0.000	0.000	0.000
108	A	409	ARG	1	0.821	0.913	47.569	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	410	GLU	-1	-0.854	-0.929	44.318	0.023	0.023	0.000	0.000	0.000	0.000
110	A	411	LEU	0	-0.056	-0.016	42.852	0.002	0.002	0.000	0.000	0.000	0.000
111	A	412	TYR	0	0.045	0.018	39.497	0.002	0.002	0.000	0.000	0.000	0.000
112	A	413	THR	0	-0.041	0.008	39.383	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	414	ILE	0	-0.022	0.001	41.899	0.004	0.004	0.000	0.000	0.000	0.000
114	A	415	PRO	0	-0.014	-0.012	44.805	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	416	GLY	0	0.054	0.017	46.505	0.002	0.002	0.000	0.000	0.000	0.000
116	A	417	GLN	0	-0.032	0.000	42.636	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	418	THR	0	-0.024	-0.011	38.098	0.000	0.000	0.000	0.000	0.000	0.000
118	A	419	PHE	0	-0.009	0.001	33.772	0.005	0.005	0.000	0.000	0.000	0.000
119	A	420	SER	0	0.047	0.013	35.053	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	421	ARG	1	0.909	0.950	25.826	0.077	0.077	0.000	0.000	0.000	0.000
121	A	422	ASP	-1	-0.861	-0.953	31.096	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	423	ALA	0	0.085	0.062	32.912	0.009	0.009	0.000	0.000	0.000	0.000
123	A	424	ILE	0	0.014	0.012	35.390	0.007	0.007	0.000	0.000	0.000	0.000
124	A	425	GLN	0	-0.041	-0.023	28.838	0.009	0.009	0.000	0.000	0.000	0.000
125	A	426	GLU	-1	-0.964	-0.991	33.879	0.018	0.018	0.000	0.000	0.000	0.000
126	A	427	SER	0	-0.024	-0.012	36.030	0.005	0.005	0.000	0.000	0.000	0.000
127	A	428	ILE	0	-0.005	0.005	36.228	0.004	0.004	0.000	0.000	0.000	0.000
128	A	429	ARG	1	0.937	0.962	30.064	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	430	ARG	1	0.887	0.947	37.308	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	431	LEU	0	-0.014	-0.008	40.652	0.003	0.003	0.000	0.000	0.000	0.000
131	A	432	ALA	0	0.002	-0.005	38.697	0.002	0.002	0.000	0.000	0.000	0.000
132	A	433	GLN	0	-0.039	-0.025	37.230	0.001	0.001	0.000	0.000	0.000	0.000
133	A	434	LEU	0	-0.057	-0.007	41.723	0.001	0.001	0.000	0.000	0.000	0.000
134	A	435	ASN	0	-0.045	-0.022	43.429	0.003	0.003	0.000	0.000	0.000	0.000
135	A	436	TYR	0	-0.035	-0.009	45.244	0.000	0.000	0.000	0.000	0.000	0.000
136	A	437	PHE	0	-0.001	-0.020	44.302	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	438	ASN	0	0.034	0.027	41.903	0.005	0.005	0.000	0.000	0.000	0.000
138	A	439	GLN	0	0.027	0.007	38.538	0.000	0.000	0.000	0.000	0.000	0.000
139	A	440	GLU	-1	-0.915	-0.955	36.909	0.064	0.064	0.000	0.000	0.000	0.000
140	A	441	ALA	0	-0.008	-0.004	38.044	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	442	LEU	0	-0.036	-0.032	39.300	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	443	ALA	0	-0.067	-0.030	34.363	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	444	ALA	0	-0.052	-0.004	35.014	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	445	GLY	0	-0.037	0.015	36.625	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	446	PRO	0	-0.009	-0.024	37.357	0.003	0.003	0.000	0.000	0.000	0.000
146	A	447	GLU	-1	-0.920	-0.970	39.320	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	448	VAL	0	-0.015	-0.020	37.611	0.000	0.000	0.000	0.000	0.000	0.000
148	A	449	GLN	0	-0.032	-0.004	40.781	0.001	0.001	0.000	0.000	0.000	0.000
149	A	450	ILE	0	0.012	-0.002	36.829	0.000	0.000	0.000	0.000	0.000	0.000
150	A	451	ASN	0	-0.033	-0.018	41.198	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	452	PRO	0	0.029	-0.007	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	453	GLU	-1	-0.928	-0.954	42.417	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	454	LYS	1	0.908	0.942	45.786	0.046	0.046	0.000	0.000	0.000	0.000
154	A	455	LYS	1	0.979	1.015	41.823	0.083	0.083	0.000	0.000	0.000	0.000
155	A	456	THR	0	0.005	0.004	43.113	0.003	0.003	0.000	0.000	0.000	0.000
156	A	457	VAL	0	-0.015	-0.013	38.760	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	458	ASP	-1	-0.828	-0.901	42.026	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	459	LEU	0	-0.005	-0.017	39.746	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	460	THR	0	-0.014	-0.005	43.564	0.002	0.002	0.000	0.000	0.000	0.000
160	A	461	TYR	0	0.020	-0.008	40.280	0.002	0.002	0.000	0.000	0.000	0.000
161	A	462	LYS	1	0.925	0.959	44.012	0.005	0.005	0.000	0.000	0.000	0.000
162	A	463	VAL	0	-0.048	-0.008	44.373	0.003	0.003	0.000	0.000	0.000	0.000
163	A	464	GLU	-1	-0.882	-0.953	45.199	0.029	0.029	0.000	0.000	0.000	0.000
164	A	465	GLU	-1	-0.789	-0.897	47.033	0.023	0.023	0.000	0.000	0.000	0.000
165	A	466	VAL	0	0.024	0.023	46.536	0.000	0.000	0.000	0.000	0.000	0.000
166	A	467	GLY	0	-0.047	-0.023	49.772	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1030	ARG	1	0.950	0.978	83.923	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	1031	HIS	0	-0.009	-0.016	84.013	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1032	SER	0	-0.063	-0.025	89.168	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1033	SER	0	0.040	0.018	89.978	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1034	PRO	0	0.028	0.019	86.370	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1035	GLN	0	0.062	0.031	87.758	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.787	-0.881	90.296	0.008	0.008	0.000	0.000	0.000	0.000
174	A	1037	ALA	0	-0.032	-0.020	85.303	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1038	PHE	0	0.030	-0.006	84.603	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1039	GLU	-1	-0.927	-0.962	86.964	0.005	0.005	0.000	0.000	0.000	0.000
177	A	1040	ARG	1	0.932	0.969	88.014	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	1041	ALA	0	-0.020	-0.003	83.720	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1042	MET	0	0.011	0.008	85.582	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1043	GLU	-1	-0.937	-0.961	87.281	0.007	0.007	0.000	0.000	0.000	0.000
181	A	1044	PHE	0	-0.072	-0.040	84.597	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1045	TYR	0	-0.016	-0.019	80.654	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1046	ASN	0	-0.010	-0.017	84.707	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1047	GLN	0	-0.053	-0.020	87.304	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1048	GLY	0	0.011	0.016	83.535	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1049	LYS	1	0.880	0.958	82.426	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	1050	TYR	0	0.057	0.015	78.667	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1051	ASP	-1	-0.816	-0.895	77.488	0.012	0.012	0.000	0.000	0.000	0.000
189	A	1052	ARG	1	0.876	0.932	78.625	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	1053	ALA	0	0.007	-0.006	81.506	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1054	ILE	0	-0.002	0.005	75.285	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1055	GLU	-1	-0.936	-0.971	78.423	0.014	0.014	0.000	0.000	0.000	0.000
193	A	1056	TYR	0	-0.057	-0.030	79.673	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1057	PHE	0	0.053	0.011	79.835	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1058	LYS	1	0.928	0.968	72.214	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	1059	ALA	0	-0.014	0.001	78.789	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1060	VAL	0	0.007	0.045	81.752	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1061	PHE	0	-0.020	-0.021	78.697	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1062	THR	0	-0.105	-0.072	80.060	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1063	TYR	0	-0.014	-0.012	81.517	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1064	GLY	0	0.002	0.009	80.985	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1065	ARG	1	0.966	0.964	73.482	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	1066	THR	0	-0.013	-0.024	80.494	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1067	HIS	0	0.004	0.020	82.830	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1068	GLU	-1	-0.895	-0.959	85.497	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1069	TRP	0	0.061	0.031	86.455	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1070	ALA	0	-0.064	-0.017	81.281	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1071	ALA	0	0.071	0.029	80.782	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.801	-0.886	81.177	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1073	ALA	0	-0.008	-0.009	81.734	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1074	GLN	0	-0.088	-0.050	74.110	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1075	PHE	0	-0.013	-0.006	77.404	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1076	TYR	0	0.017	-0.017	78.638	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1077	LEU	0	-0.022	0.010	74.872	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1078	ALA	0	0.002	0.008	74.272	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1079	ARG	1	0.869	0.927	75.250	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1080	ALA	0	0.001	-0.003	77.639	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1081	TYR	0	0.018	0.008	72.587	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1082	TYR	0	-0.003	-0.011	72.564	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1083	GLN	0	-0.040	-0.017	74.375	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1084	ASN	0	-0.101	-0.062	74.374	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1085	LYS	1	0.884	0.943	71.651	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	1086	GLU	-1	-0.847	-0.908	69.579	0.013	0.013	0.000	0.000	0.000	0.000
224	A	1087	TYR	0	0.054	0.010	67.672	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1088	LEU	0	0.051	0.022	62.123	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1089	LEU	0	-0.020	-0.003	66.324	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1090	ALA	0	0.030	0.009	68.681	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1091	ALA	0	0.021	0.006	66.986	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1092	SER	0	-0.041	-0.017	66.256	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1093	GLU	-1	-0.842	-0.912	68.238	0.006	0.006	0.000	0.000	0.000	0.000
231	A	1094	TYR	0	-0.013	-0.052	71.385	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1095	GLU	-1	-0.926	-0.961	66.754	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1096	ARG	1	0.863	0.939	68.579	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	1097	PHE	0	-0.030	-0.034	71.717	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1098	ILE	0	0.012	0.011	71.509	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1099	GLN	0	0.006	-0.003	66.516	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1100	ILE	0	-0.107	-0.039	72.307	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	-0.042	-0.032	75.085	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1102	GLN	0	0.008	0.012	73.199	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1103	ILE	0	0.007	0.002	77.022	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1104	ASP	-1	-0.793	-0.887	80.200	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1105	PRO	0	0.031	0.006	80.925	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1106	ARG	1	0.733	0.844	81.008	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1107	VAL	0	-0.008	0.009	75.381	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1108	PRO	0	0.025	0.016	76.156	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1109	GLN	0	-0.009	-0.010	76.292	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1110	ALA	0	-0.008	-0.009	75.110	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.827	-0.930	71.752	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	1112	TYR	0	-0.034	-0.034	71.910	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1113	GLU	-1	-0.763	-0.847	73.149	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1114	ARG	1	0.973	0.986	64.644	0.003	0.003	0.000	0.000	0.000	0.000
252	A	1115	ALA	0	0.008	0.004	68.537	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1116	MET	0	-0.007	0.005	69.057	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1117	CYS	0	-0.091	-0.025	68.775	0.001	0.001	0.000	0.000	0.000	0.000
255	A	1118	TYR	0	0.008	0.003	62.841	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1119	TYR	0	-0.084	-0.083	65.938	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1120	LYS	1	0.866	0.936	68.120	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	1121	LEU	0	-0.024	-0.005	63.888	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1122	SER	0	-0.052	-0.011	63.274	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1123	PRO	0	0.039	0.030	59.994	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1124	PRO	0	0.024	-0.006	62.267	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1125	TYR	0	0.066	0.034	59.163	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1126	GLU	-1	-0.919	-0.961	57.782	0.005	0.005	0.000	0.000	0.000	0.000
264	A	1127	LEU	0	-0.024	-0.013	56.247	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1128	ASP	-1	-0.784	-0.859	53.227	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1129	GLN	0	-0.005	0.003	55.556	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1130	THR	0	-0.052	-0.064	55.093	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	1131	ASP	-1	-0.843	-0.936	57.313	0.003	0.003	0.000	0.000	0.000	0.000
269	A	1132	THR	0	-0.003	-0.013	60.663	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1133	ARG	1	0.952	0.992	54.312	0.005	0.005	0.000	0.000	0.000	0.000
271	A	1134	LYS	1	0.976	0.995	57.590	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1135	ALA	0	0.008	-0.001	61.837	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1136	ILE	0	-0.023	-0.011	62.435	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1137	GLU	-1	-0.932	-0.959	59.140	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	1138	ALA	0	-0.054	-0.015	64.045	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1139	PHE	0	0.003	-0.018	66.829	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1140	GLN	0	-0.043	-0.025	65.986	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1141	LEU	0	-0.030	0.009	66.609	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1142	PHE	0	0.011	-0.005	68.458	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1143	ILE	0	-0.028	-0.023	71.363	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1144	ASP	-1	-0.861	-0.935	67.880	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	1145	ARG	1	0.815	0.915	67.599	0.009	0.009	0.000	0.000	0.000	0.000
283	A	1146	TYR	0	-0.050	-0.020	73.217	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1147	PRO	0	0.049	0.033	75.208	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1148	ASN	0	-0.052	-0.032	76.999	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1149	HIS	0	0.024	0.018	78.738	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1150	GLU	-1	-0.841	-0.929	80.620	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1151	LEU	0	-0.077	-0.043	78.179	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1152	VAL	0	0.022	0.023	75.716	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1153	ASP	-1	-0.857	-0.919	76.065	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	1154	ASP	-1	-0.859	-0.895	76.702	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	1155	ALA	0	0.037	0.007	72.946	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1156	THR	0	0.003	-0.006	72.228	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1157	GLN	0	-0.013	0.002	72.188	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1158	LYS	1	0.864	0.927	71.147	0.003	0.003	0.000	0.000	0.000	0.000
296	A	1159	ILE	0	0.031	0.014	66.921	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1160	ARG	1	0.917	0.941	67.533	0.011	0.011	0.000	0.000	0.000	0.000
298	A	1161	GLU	-1	-0.883	-0.894	68.535	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	1162	LEU	0	-0.045	-0.023	64.967	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1163	ARG	1	0.873	0.928	61.119	0.016	0.016	0.000	0.000	0.000	0.000
301	A	1164	ALA	0	0.039	0.027	63.547	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1165	LYS	1	0.789	0.888	62.480	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1166	LEU	0	-0.046	-0.024	58.632	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1167	ALA	0	0.068	0.041	59.414	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1168	ARG	1	0.903	0.967	60.414	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1169	LYS	1	0.825	0.901	54.806	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1170	GLN	0	0.023	0.019	53.482	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1171	TYR	0	0.054	0.010	56.747	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1172	GLU	-1	-0.849	-0.939	58.934	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1173	ALA	0	-0.029	-0.004	53.300	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1174	ALA	0	0.027	0.019	54.535	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1175	ARG	1	0.884	0.942	56.020	0.005	0.005	0.000	0.000	0.000	0.000
313	A	1176	LEU	0	-0.089	-0.040	53.753	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1177	TYR	0	0.038	0.011	48.222	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1178	GLU	-1	-0.764	-0.847	53.424	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	1179	ARG	1	0.879	0.941	56.329	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1180	ARG	1	0.834	0.926	47.790	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1181	GLU	-1	-0.941	-0.965	52.360	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	1182	LEU	0	-0.037	-0.001	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	1183	TYR	0	0.022	-0.003	51.292	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1184	GLU	-1	-0.808	-0.913	47.438	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	1185	ALA	0	0.024	0.014	48.923	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1186	ALA	0	-0.039	-0.012	50.541	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1187	ALA	0	0.004	0.004	53.567	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1188	VAL	0	0.008	0.008	49.544	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1189	THR	0	-0.055	-0.045	52.223	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1190	TYR	0	-0.074	-0.072	54.000	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1191	GLU	-1	-0.803	-0.907	55.533	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	1192	ALA	0	0.004	0.012	53.607	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1193	VAL	0	-0.023	-0.012	55.710	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1194	PHE	0	-0.029	-0.019	58.850	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1195	ASP	-1	-0.883	-0.956	56.282	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	1196	ALA	0	-0.055	-0.015	56.791	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1197	TYR	0	-0.087	-0.057	57.934	0.001	0.001	0.000	0.000	0.000	0.000
335	A	1198	PRO	0	0.073	0.071	61.895	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1199	ASP	-1	-0.846	-0.929	64.563	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	1200	THR	0	-0.101	-0.079	64.551	0.002	0.002	0.000	0.000	0.000	0.000
338	A	1201	PRO	0	0.008	-0.021	67.161	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1202	TRP	0	0.006	0.011	63.972	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1203	ALA	0	0.003	0.028	64.095	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1204	ASP	-1	-0.773	-0.893	64.532	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	1205	ASP	-1	-0.892	-0.968	65.690	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	1206	ALA	0	-0.047	-0.020	60.710	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1207	LEU	0	0.008	0.014	61.346	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	1208	VAL	0	0.003	0.005	62.474	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1209	GLY	0	-0.024	-0.020	61.563	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1210	ALA	0	0.021	0.001	58.119	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1211	MET	0	-0.050	0.001	58.625	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1212	ARG	1	0.843	0.921	60.386	0.014	0.014	0.000	0.000	0.000	0.000
350	A	1213	ALA	0	-0.007	0.007	55.941	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1214	TYR	0	-0.024	-0.034	52.944	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	1215	ILE	0	-0.039	-0.019	56.303	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	1216	ALA	0	0.024	0.019	57.205	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	1217	TYR	0	0.011	-0.008	47.256	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	1218	ALA	0	-0.053	-0.038	53.059	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	1219	GLU	-1	-0.958	-0.978	54.834	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	1220	GLN	0	-0.032	-0.004	51.759	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1221	SER	0	-0.019	0.005	50.080	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	1222	VAL	0	0.016	0.011	46.897	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1223	ARG	1	1.026	0.993	49.731	0.044	0.044	0.000	0.000	0.000	0.000
361	A	1224	ALA	0	-0.007	-0.013	48.512	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1225	ARG	1	0.896	0.937	44.780	0.061	0.061	0.000	0.000	0.000	0.000
363	A	1226	GLN	0	-0.021	0.015	50.510	0.001	0.001	0.000	0.000	0.000	0.000
364	A	1227	PRO	0	0.010	-0.004	53.693	0.002	0.002	0.000	0.000	0.000	0.000
365	A	1228	GLU	-1	-0.849	-0.925	49.800	-0.058	-0.058	0.000	0.000	0.000	0.000
366	A	1229	ARG	1	0.928	0.969	47.482	0.047	0.047	0.000	0.000	0.000	0.000
367	A	1230	TYR	0	0.045	0.009	54.869	0.002	0.002	0.000	0.000	0.000	0.000
368	A	1231	ARG	1	0.958	0.973	55.058	0.050	0.050	0.000	0.000	0.000	0.000
369	A	1232	ARG	1	0.944	0.999	52.900	0.042	0.042	0.000	0.000	0.000	0.000
370	A	1233	ALA	0	0.028	0.015	57.888	0.002	0.002	0.000	0.000	0.000	0.000
371	A	1234	VAL	0	-0.015	-0.015	60.589	0.001	0.001	0.000	0.000	0.000	0.000
372	A	1235	GLU	-1	-0.941	-0.974	58.571	-0.042	-0.042	0.000	0.000	0.000	0.000
373	A	1236	LEU	0	-0.019	-0.010	58.941	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1237	TYR	0	0.020	-0.006	62.561	0.002	0.002	0.000	0.000	0.000	0.000
375	A	1238	GLU	-1	-0.967	-0.988	65.414	-0.033	-0.033	0.000	0.000	0.000	0.000
376	A	1239	ARG	1	0.902	0.968	59.290	0.032	0.032	0.000	0.000	0.000	0.000
377	A	1240	LEU	0	0.000	-0.006	65.936	0.001	0.001	0.000	0.000	0.000	0.000
378	A	1241	LEU	0	-0.002	-0.005	67.941	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1242	GLN	0	-0.047	-0.011	68.721	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1243	ILE	0	-0.052	-0.023	66.261	0.000	0.000	0.000	0.000	0.000	0.000
381	A	1244	PHE	0	-0.041	-0.031	66.719	0.001	0.001	0.000	0.000	0.000	0.000
382	A	1245	PRO	0	0.009	0.002	71.807	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1246	ASP	-1	-0.950	-0.977	74.616	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	1247	SER	0	-0.039	0.003	71.448	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1248	PRO	0	0.042	0.005	73.360	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1249	LEU	0	-0.025	-0.012	68.217	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1250	LEU	0	0.009	0.023	71.081	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.970	0.983	72.176	0.016	0.016	0.000	0.000	0.000	0.000
389	A	1252	THR	0	0.036	0.016	68.572	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1253	ALA	0	0.005	0.006	67.928	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1254	GLU	-1	-0.905	-0.956	68.328	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	1255	GLU	-1	-0.929	-0.958	70.180	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	1256	LEU	0	-0.086	-0.050	64.332	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1257	TYR	0	0.022	0.008	65.637	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	1258	THR	0	-0.057	-0.037	66.793	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1259	ARG	1	0.944	0.973	64.711	0.018	0.018	0.000	0.000	0.000	0.000
397	A	1260	ALA	0	0.021	0.019	62.127	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1261	ARG	1	0.979	0.989	62.890	0.034	0.034	0.000	0.000	0.000	0.000
399	A	1262	GLN	0	-0.072	-0.049	65.333	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	1263	ARG	1	1.006	0.996	61.341	0.026	0.026	0.000	0.000	0.000	0.000
401	A	1264	LEU	0	-0.084	-0.013	58.831	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	1265	THR	0	-0.055	-0.021	60.885	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	1266	GLU	-1	-1.010	-0.993	60.131	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:302:SER)