FMO DATABASE

FMODB ID: K22Z3

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	OptAll
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	-6677693.951499
FMO2-HF: Nuclear repulsion	6512975.337609
FMO2-HF: Total energy	-164718.61389
FMO2-MP2: Total energy	-165207.888618

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.
-5.293	-2.887	0.644	-1.128	-1.922	-0.004

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 : -0.048 / q_NPA : -0.037

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	-0.007	-0.008	2.521	0.720	2.835	0.642	-1.054	-1.703	-0.004
4	A	305	ILE	0	-0.033	-0.004	6.465	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	306	ARG	1	0.879	0.925	10.176	0.438	0.438	0.000	0.000	0.000	0.000
6	A	307	ASN	0	-0.046	-0.031	12.572	0.048	0.048	0.000	0.000	0.000	0.000
7	A	308	ILE	0	-0.007	-0.003	14.109	0.016	0.016	0.000	0.000	0.000	0.000
8	A	309	GLU	-1	-0.836	-0.884	17.052	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	310	TRP	0	-0.019	-0.028	19.514	0.032	0.032	0.000	0.000	0.000	0.000
10	A	311	GLU	-1	-0.881	-0.935	23.089	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	312	GLY	0	0.028	0.015	26.088	0.011	0.011	0.000	0.000	0.000	0.000
12	A	313	ASN	0	-0.120	-0.063	26.638	0.005	0.005	0.000	0.000	0.000	0.000
13	A	314	THR	0	-0.033	-0.048	29.106	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	315	VAL	0	-0.098	-0.046	31.677	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	316	PHE	0	-0.021	-0.018	27.892	0.007	0.007	0.000	0.000	0.000	0.000
16	A	317	PRO	0	0.040	0.040	28.397	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	318	ASP	-1	-0.706	-0.873	23.290	0.019	0.019	0.000	0.000	0.000	0.000
18	A	319	GLU	-1	-0.898	-0.940	22.938	0.026	0.026	0.000	0.000	0.000	0.000
19	A	320	ALA	0	-0.030	-0.011	23.271	0.018	0.018	0.000	0.000	0.000	0.000
20	A	321	LEU	0	0.000	0.003	22.488	0.023	0.023	0.000	0.000	0.000	0.000
21	A	322	THR	0	-0.007	-0.028	17.970	0.027	0.027	0.000	0.000	0.000	0.000
22	A	323	GLU	-1	-0.917	-0.954	18.905	0.176	0.176	0.000	0.000	0.000	0.000
23	A	324	ALA	0	-0.018	0.006	20.378	0.033	0.033	0.000	0.000	0.000	0.000
24	A	325	LEU	0	-0.011	-0.008	15.959	0.044	0.044	0.000	0.000	0.000	0.000
25	A	326	GLY	0	-0.049	-0.019	16.175	0.070	0.070	0.000	0.000	0.000	0.000
26	A	327	PHE	0	-0.055	-0.035	9.566	0.065	0.065	0.000	0.000	0.000	0.000
27	A	328	LYS	1	0.876	0.942	13.473	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	329	LYS	1	0.889	0.957	12.683	0.251	0.251	0.000	0.000	0.000	0.000
29	A	330	GLY	0	0.031	-0.004	10.468	0.007	0.007	0.000	0.000	0.000	0.000
30	A	331	ASP	-1	-0.848	-0.928	9.052	0.332	0.332	0.000	0.000	0.000	0.000
31	A	332	PRO	0	-0.005	0.002	4.970	-0.350	-0.350	0.000	0.000	0.000	0.000
32	A	333	PHE	0	0.016	-0.009	5.248	0.219	0.219	0.000	0.000	0.000	0.000
33	A	334	ASN	0	-0.016	-0.016	5.560	0.702	0.702	0.000	0.000	0.000	0.000
34	A	335	ARG	1	0.921	0.943	8.232	-1.162	-1.162	0.000	0.000	0.000	0.000
35	A	336	LYS	1	0.911	0.949	10.840	-0.871	-0.871	0.000	0.000	0.000	0.000
36	A	337	LYS	1	0.803	0.907	11.450	-0.680	-0.680	0.000	0.000	0.000	0.000
37	A	338	LEU	0	0.008	0.010	12.492	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	339	GLU	-1	-0.802	-0.901	14.172	0.597	0.597	0.000	0.000	0.000	0.000
39	A	340	GLU	-1	-0.867	-0.922	16.692	0.480	0.480	0.000	0.000	0.000	0.000
40	A	341	ASN	0	-0.034	-0.019	16.188	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	342	LEU	0	0.017	0.035	18.006	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	343	TYR	0	0.003	0.011	19.496	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	344	GLY	0	0.017	0.006	21.569	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	345	ASN	0	-0.022	0.000	20.652	0.014	0.014	0.000	0.000	0.000	0.000
45	A	346	LYS	1	0.930	0.946	21.721	-0.420	-0.420	0.000	0.000	0.000	0.000
46	A	347	ARG	1	0.869	0.938	21.220	-0.296	-0.296	0.000	0.000	0.000	0.000
47	A	348	SER	0	0.003	-0.012	26.117	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	349	THR	0	-0.006	-0.012	23.057	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	350	ASP	-1	-0.754	-0.830	21.889	0.239	0.239	0.000	0.000	0.000	0.000
50	A	351	VAL	0	0.034	0.006	21.108	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	352	SER	0	0.000	-0.020	23.582	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	353	SER	0	-0.070	-0.061	25.667	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	354	LEU	0	-0.031	-0.005	25.264	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	355	TYR	0	-0.032	-0.041	26.942	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	356	MET	0	-0.050	-0.012	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	357	ASN	0	-0.001	-0.003	30.185	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	358	ARG	1	0.843	0.928	31.864	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	359	GLY	0	0.077	0.034	34.857	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	360	TYR	0	-0.001	0.008	32.600	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	361	MET	0	-0.042	-0.018	32.474	0.006	0.006	0.000	0.000	0.000	0.000
61	A	362	LEU	0	-0.041	-0.027	32.728	0.007	0.007	0.000	0.000	0.000	0.000
62	A	363	PHE	0	0.017	0.021	25.048	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	364	ARG	1	0.814	0.889	25.516	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	365	ALA	0	0.033	0.020	22.484	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	366	GLU	-1	-0.800	-0.888	22.050	0.172	0.172	0.000	0.000	0.000	0.000
66	A	367	PRO	0	-0.050	-0.013	16.488	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	368	THR	0	-0.009	-0.004	17.307	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	369	ILE	0	-0.014	-0.015	10.932	0.006	0.006	0.000	0.000	0.000	0.000
69	A	370	ARG	1	0.799	0.875	13.278	0.150	0.150	0.000	0.000	0.000	0.000
70	A	371	VAL	0	0.001	0.019	8.678	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	372	VAL	0	-0.053	-0.028	11.280	0.094	0.094	0.000	0.000	0.000	0.000
72	A	373	GLY	0	0.016	0.011	11.793	0.070	0.070	0.000	0.000	0.000	0.000
73	A	374	GLY	0	-0.021	-0.014	8.791	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	375	ASP	-1	-0.862	-0.941	3.959	-5.887	-5.596	0.002	-0.074	-0.219	0.000
75	A	376	SER	0	-0.049	-0.015	6.252	0.243	0.243	0.000	0.000	0.000	0.000
76	A	377	LEU	0	-0.014	-0.008	7.498	0.094	0.094	0.000	0.000	0.000	0.000
77	A	378	ASP	-1	-0.762	-0.867	9.810	-0.257	-0.257	0.000	0.000	0.000	0.000
78	A	379	LEU	0	-0.067	-0.040	11.105	0.073	0.073	0.000	0.000	0.000	0.000
79	A	380	HIS	0	0.012	-0.003	14.736	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	381	PHE	0	-0.019	-0.016	15.882	0.055	0.055	0.000	0.000	0.000	0.000
81	A	382	ASP	-1	-0.790	-0.878	20.926	0.013	0.013	0.000	0.000	0.000	0.000
82	A	383	VAL	0	-0.055	-0.033	24.225	0.023	0.023	0.000	0.000	0.000	0.000
83	A	384	TYR	0	-0.017	0.000	26.476	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	385	GLU	-1	-0.677	-0.803	29.769	0.067	0.067	0.000	0.000	0.000	0.000
85	A	386	GLY	0	0.017	0.013	31.430	0.007	0.007	0.000	0.000	0.000	0.000
86	A	387	ASP	-1	-0.810	-0.901	34.453	0.046	0.046	0.000	0.000	0.000	0.000
87	A	388	VAL	0	-0.041	-0.019	36.946	0.007	0.007	0.000	0.000	0.000	0.000
88	A	389	PHE	0	-0.015	-0.011	37.925	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	390	GLU	-1	-0.881	-0.936	40.117	0.060	0.060	0.000	0.000	0.000	0.000
90	A	391	PHE	0	-0.021	-0.019	38.710	0.002	0.002	0.000	0.000	0.000	0.000
91	A	392	GLY	0	0.021	0.014	43.653	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	393	THR	0	-0.039	-0.052	46.756	0.000	0.000	0.000	0.000	0.000	0.000
93	A	394	ILE	0	-0.002	0.021	43.964	0.003	0.003	0.000	0.000	0.000	0.000
94	A	395	ASN	0	0.002	-0.006	47.313	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	396	ILE	0	-0.022	-0.016	47.410	0.004	0.004	0.000	0.000	0.000	0.000
96	A	397	VAL	0	-0.031	-0.012	48.536	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	398	GLY	0	0.038	0.012	49.274	0.004	0.004	0.000	0.000	0.000	0.000
98	A	399	ASN	0	-0.051	-0.020	51.226	0.000	0.000	0.000	0.000	0.000	0.000
99	A	400	GLN	0	0.005	-0.007	52.729	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	401	LYS	1	0.847	0.921	55.003	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	402	THR	0	-0.032	-0.022	50.995	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	403	LYS	1	0.914	0.956	54.210	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	404	GLU	-1	-0.738	-0.860	52.210	0.067	0.067	0.000	0.000	0.000	0.000
104	A	405	HIS	0	0.032	0.013	51.907	0.001	0.001	0.000	0.000	0.000	0.000
105	A	406	VAL	0	-0.054	-0.024	50.443	0.001	0.001	0.000	0.000	0.000	0.000
106	A	407	ILE	0	0.039	0.021	46.942	0.003	0.003	0.000	0.000	0.000	0.000
107	A	408	ARG	1	0.805	0.860	47.332	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	409	ARG	1	0.822	0.913	48.290	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	410	GLU	-1	-0.773	-0.867	44.070	0.092	0.092	0.000	0.000	0.000	0.000
110	A	411	LEU	0	-0.044	-0.006	43.184	0.005	0.005	0.000	0.000	0.000	0.000
111	A	412	TYR	0	-0.002	-0.023	38.427	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	413	THR	0	-0.057	-0.002	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	414	ILE	0	0.001	0.009	42.296	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	415	PRO	0	-0.004	-0.006	44.996	0.000	0.000	0.000	0.000	0.000	0.000
115	A	416	GLY	0	0.040	0.013	46.952	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	417	GLN	0	-0.049	-0.024	43.038	0.002	0.002	0.000	0.000	0.000	0.000
117	A	418	THR	0	-0.016	-0.006	38.371	0.000	0.000	0.000	0.000	0.000	0.000
118	A	419	PHE	0	0.002	-0.001	34.149	0.004	0.004	0.000	0.000	0.000	0.000
119	A	420	SER	0	-0.001	-0.017	34.681	0.003	0.003	0.000	0.000	0.000	0.000
120	A	421	ARG	1	0.867	0.901	25.502	-0.200	-0.200	0.000	0.000	0.000	0.000
121	A	422	ASP	-1	-0.819	-0.889	31.373	0.150	0.150	0.000	0.000	0.000	0.000
122	A	423	ALA	0	0.038	0.032	33.285	0.000	0.000	0.000	0.000	0.000	0.000
123	A	424	ILE	0	0.026	0.028	35.699	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	425	GLN	0	0.005	0.011	29.167	0.006	0.006	0.000	0.000	0.000	0.000
125	A	426	GLU	-1	-0.861	-0.923	34.596	0.144	0.144	0.000	0.000	0.000	0.000
126	A	427	SER	0	-0.027	-0.013	36.596	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	428	ILE	0	0.009	0.007	36.875	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	429	ARG	1	0.878	0.937	30.591	-0.184	-0.184	0.000	0.000	0.000	0.000
129	A	430	ARG	1	0.875	0.930	37.545	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	431	LEU	0	-0.022	-0.013	41.010	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	432	ALA	0	0.038	0.016	39.006	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	433	GLN	0	-0.032	-0.021	37.940	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	434	LEU	0	-0.058	-0.016	41.779	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	435	ASN	0	-0.062	-0.033	43.726	0.000	0.000	0.000	0.000	0.000	0.000
135	A	436	TYR	0	-0.022	-0.007	45.309	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	437	PHE	0	-0.016	-0.024	44.693	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	438	ASN	0	0.001	0.000	42.122	0.010	0.010	0.000	0.000	0.000	0.000
138	A	439	GLN	0	-0.004	-0.012	38.933	0.005	0.005	0.000	0.000	0.000	0.000
139	A	440	GLU	-1	-0.906	-0.953	37.206	0.150	0.150	0.000	0.000	0.000	0.000
140	A	441	ALA	0	-0.025	-0.014	38.349	0.002	0.002	0.000	0.000	0.000	0.000
141	A	442	LEU	0	-0.033	-0.025	39.985	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	443	ALA	0	-0.051	-0.023	34.791	0.001	0.001	0.000	0.000	0.000	0.000
143	A	444	ALA	0	-0.038	-0.003	35.216	0.008	0.008	0.000	0.000	0.000	0.000
144	A	445	GLY	0	-0.024	0.015	37.314	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	446	PRO	0	-0.033	-0.030	37.462	0.006	0.006	0.000	0.000	0.000	0.000
146	A	447	GLU	-1	-0.822	-0.906	39.554	0.087	0.087	0.000	0.000	0.000	0.000
147	A	448	VAL	0	-0.015	-0.024	38.149	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	449	GLN	0	-0.038	-0.024	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	450	ILE	0	0.039	0.012	36.884	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	451	ASN	0	-0.058	-0.024	41.356	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	452	PRO	0	0.020	-0.010	40.794	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	453	GLU	-1	-0.902	-0.942	42.774	0.040	0.040	0.000	0.000	0.000	0.000
153	A	454	LYS	1	0.810	0.888	46.369	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	455	LYS	1	0.845	0.935	41.788	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	456	THR	0	0.045	0.026	43.410	0.001	0.001	0.000	0.000	0.000	0.000
156	A	457	VAL	0	-0.047	-0.024	39.129	0.001	0.001	0.000	0.000	0.000	0.000
157	A	458	ASP	-1	-0.773	-0.841	42.462	0.064	0.064	0.000	0.000	0.000	0.000
158	A	459	LEU	0	0.007	-0.006	39.913	0.005	0.005	0.000	0.000	0.000	0.000
159	A	460	THR	0	-0.022	-0.013	43.801	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	461	TYR	0	0.049	-0.003	40.832	0.006	0.006	0.000	0.000	0.000	0.000
161	A	462	LYS	1	0.819	0.906	44.454	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	463	VAL	0	-0.037	-0.006	44.532	0.005	0.005	0.000	0.000	0.000	0.000
163	A	464	GLU	-1	-0.836	-0.915	45.539	0.098	0.098	0.000	0.000	0.000	0.000
164	A	465	GLU	-1	-0.733	-0.851	47.358	0.077	0.077	0.000	0.000	0.000	0.000
165	A	466	VAL	0	0.020	0.019	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	467	GLY	0	-0.042	-0.014	50.283	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1030	ARG	1	0.897	0.941	82.729	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	1031	HIS	0	0.003	0.014	84.581	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1032	SER	0	-0.043	-0.027	89.719	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1033	SER	0	0.052	0.029	90.434	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1034	PRO	0	0.010	0.011	86.623	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1035	GLN	0	-0.013	-0.008	87.987	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.775	-0.865	90.400	0.025	0.025	0.000	0.000	0.000	0.000
174	A	1037	ALA	0	-0.032	-0.020	85.507	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1038	PHE	0	0.054	0.011	85.089	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1039	GLU	-1	-0.872	-0.926	87.109	0.023	0.023	0.000	0.000	0.000	0.000
177	A	1040	ARG	1	0.906	0.941	88.802	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	1041	ALA	0	-0.014	0.000	83.909	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1042	MET	0	-0.007	-0.001	85.642	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1043	GLU	-1	-0.935	-0.965	87.656	0.025	0.025	0.000	0.000	0.000	0.000
181	A	1044	PHE	0	-0.052	-0.036	84.874	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1045	TYR	0	0.013	-0.004	81.235	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1046	ASN	0	-0.015	-0.018	84.973	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1047	GLN	0	-0.012	0.014	88.047	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1048	GLY	0	0.022	0.012	84.074	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1049	LYS	1	0.809	0.919	82.746	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	1050	TYR	0	0.054	0.006	79.047	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1051	ASP	-1	-0.802	-0.896	77.992	0.034	0.034	0.000	0.000	0.000	0.000
189	A	1052	ARG	1	0.841	0.902	78.996	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	1053	ALA	0	0.010	0.010	81.534	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1054	ILE	0	-0.014	-0.002	75.340	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1055	GLU	-1	-0.855	-0.896	78.814	0.033	0.033	0.000	0.000	0.000	0.000
193	A	1056	TYR	0	-0.084	-0.055	79.903	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1057	PHE	0	0.041	0.003	80.124	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1058	LYS	1	0.817	0.896	72.586	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	1059	ALA	0	-0.013	0.005	79.024	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1060	VAL	0	0.000	0.020	82.004	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1061	PHE	0	-0.027	-0.020	78.936	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1062	THR	0	-0.087	-0.049	80.678	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1063	TYR	0	-0.015	-0.017	82.134	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1064	GLY	0	0.005	0.008	81.162	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1065	ARG	1	0.938	0.951	74.525	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	1066	THR	0	-0.002	-0.003	80.859	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1067	HIS	0	0.024	0.034	83.358	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1068	GLU	-1	-0.889	-0.957	85.818	0.023	0.023	0.000	0.000	0.000	0.000
206	A	1069	TRP	0	0.055	0.023	86.851	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1070	ALA	0	-0.051	-0.010	81.803	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1071	ALA	0	0.067	0.032	81.176	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.800	-0.883	81.424	0.027	0.027	0.000	0.000	0.000	0.000
210	A	1073	ALA	0	0.012	0.002	82.156	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1074	GLN	0	-0.052	-0.029	74.752	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1075	PHE	0	-0.010	-0.002	77.678	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1076	TYR	0	0.023	-0.012	79.064	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1077	LEU	0	-0.019	0.012	75.503	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1078	ALA	0	-0.009	0.001	74.712	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1079	ARG	1	0.845	0.898	75.597	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	1080	ALA	0	-0.008	-0.006	78.267	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1081	TYR	0	0.030	0.015	72.802	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1082	TYR	0	-0.045	-0.031	73.080	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1083	GLN	0	-0.029	-0.013	74.968	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1084	ASN	0	-0.053	-0.042	74.730	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1085	LYS	1	0.861	0.935	72.325	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	1086	GLU	-1	-0.807	-0.889	69.720	0.042	0.042	0.000	0.000	0.000	0.000
224	A	1087	TYR	0	0.020	-0.010	68.212	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1088	LEU	0	0.032	0.020	62.585	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1089	LEU	0	-0.022	0.010	66.607	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1090	ALA	0	0.018	0.006	69.203	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1091	ALA	0	0.043	0.016	67.493	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1092	SER	0	-0.034	-0.022	66.814	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1093	GLU	-1	-0.791	-0.880	68.714	0.037	0.037	0.000	0.000	0.000	0.000
231	A	1094	TYR	0	-0.009	-0.042	71.979	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1095	GLU	-1	-0.830	-0.879	67.118	0.039	0.039	0.000	0.000	0.000	0.000
233	A	1096	ARG	1	0.846	0.917	69.224	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	1097	PHE	0	-0.003	-0.016	72.224	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1098	ILE	0	0.007	0.005	71.736	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1099	GLN	0	-0.041	-0.038	66.881	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1100	ILE	0	-0.094	-0.034	72.638	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	-0.027	-0.038	75.564	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1102	GLN	0	-0.014	-0.014	73.645	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1103	ILE	0	-0.010	0.002	77.299	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1104	ASP	-1	-0.783	-0.856	80.700	0.026	0.026	0.000	0.000	0.000	0.000
242	A	1105	PRO	0	0.014	-0.003	81.305	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1106	ARG	1	0.729	0.811	81.462	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	1107	VAL	0	-0.010	0.002	75.723	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1108	PRO	0	0.035	0.019	76.510	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1109	GLN	0	-0.003	-0.012	76.683	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1110	ALA	0	-0.012	-0.011	75.643	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.812	-0.880	71.456	0.035	0.035	0.000	0.000	0.000	0.000
249	A	1112	TYR	0	-0.005	-0.016	72.351	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1113	GLU	-1	-0.734	-0.810	73.669	0.032	0.032	0.000	0.000	0.000	0.000
251	A	1114	ARG	1	0.879	0.926	65.047	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	1115	ALA	0	0.002	0.002	68.997	0.002	0.002	0.000	0.000	0.000	0.000
253	A	1116	MET	0	-0.007	-0.005	69.450	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1117	CYS	0	-0.102	-0.027	69.239	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1118	TYR	0	0.007	0.002	63.649	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1119	TYR	0	-0.050	-0.053	66.254	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1120	LYS	1	0.867	0.949	68.723	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	1121	LEU	0	-0.023	-0.003	63.958	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1122	SER	0	-0.024	-0.015	63.282	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1123	PRO	0	0.031	0.031	60.010	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1124	PRO	0	0.036	0.000	62.069	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1125	TYR	0	0.024	-0.005	59.675	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1126	GLU	-1	-0.877	-0.926	57.710	0.055	0.055	0.000	0.000	0.000	0.000
264	A	1127	LEU	0	-0.006	0.002	56.319	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1128	ASP	-1	-0.772	-0.863	53.488	0.065	0.065	0.000	0.000	0.000	0.000
266	A	1129	GLN	0	-0.001	0.005	55.793	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	1130	THR	0	-0.023	-0.040	55.306	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	1131	ASP	-1	-0.771	-0.890	57.731	0.053	0.053	0.000	0.000	0.000	0.000
269	A	1132	THR	0	0.028	-0.001	61.040	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	1133	ARG	1	0.887	0.973	54.908	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	1134	LYS	1	0.882	0.935	58.978	-0.056	-0.056	0.000	0.000	0.000	0.000
272	A	1135	ALA	0	-0.006	-0.001	62.435	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	1136	ILE	0	-0.020	-0.007	62.634	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1137	GLU	-1	-0.909	-0.963	59.723	0.048	0.048	0.000	0.000	0.000	0.000
275	A	1138	ALA	0	-0.037	-0.016	64.335	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1139	PHE	0	0.008	-0.013	67.312	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1140	GLN	0	-0.055	-0.032	66.277	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1141	LEU	0	0.002	0.012	66.660	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1142	PHE	0	-0.019	-0.016	68.673	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1143	ILE	0	-0.018	-0.014	71.735	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1144	ASP	-1	-0.864	-0.933	68.075	0.033	0.033	0.000	0.000	0.000	0.000
282	A	1145	ARG	1	0.800	0.896	68.482	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	1146	TYR	0	-0.049	-0.045	73.679	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1147	PRO	0	0.042	0.029	75.636	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1148	ASN	0	-0.059	-0.033	77.297	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1149	HIS	0	-0.011	-0.002	78.992	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1150	GLU	-1	-0.853	-0.946	80.766	0.025	0.025	0.000	0.000	0.000	0.000
288	A	1151	LEU	0	-0.047	-0.013	78.657	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1152	VAL	0	0.025	0.023	76.154	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1153	ASP	-1	-0.874	-0.922	76.220	0.027	0.027	0.000	0.000	0.000	0.000
291	A	1154	ASP	-1	-0.806	-0.887	76.838	0.032	0.032	0.000	0.000	0.000	0.000
292	A	1155	ALA	0	0.041	0.017	73.190	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1156	THR	0	-0.007	-0.021	72.298	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1157	GLN	0	-0.035	0.000	72.373	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1158	LYS	1	0.771	0.884	70.996	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	1159	ILE	0	0.015	0.007	67.087	0.002	0.002	0.000	0.000	0.000	0.000
297	A	1160	ARG	1	0.940	0.959	67.652	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	1161	GLU	-1	-0.814	-0.883	68.637	0.035	0.035	0.000	0.000	0.000	0.000
299	A	1162	LEU	0	-0.054	-0.026	65.293	0.002	0.002	0.000	0.000	0.000	0.000
300	A	1163	ARG	1	0.847	0.891	61.123	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	1164	ALA	0	0.033	0.024	63.848	0.001	0.001	0.000	0.000	0.000	0.000
302	A	1165	LYS	1	0.789	0.894	62.849	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	1166	LEU	0	-0.050	-0.030	58.980	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1167	ALA	0	0.044	0.031	59.625	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1168	ARG	1	0.860	0.933	60.678	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	1169	LYS	1	0.802	0.898	54.764	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	1170	GLN	0	0.040	0.021	53.465	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1171	TYR	0	0.000	-0.026	56.839	0.002	0.002	0.000	0.000	0.000	0.000
309	A	1172	GLU	-1	-0.796	-0.888	59.079	0.048	0.048	0.000	0.000	0.000	0.000
310	A	1173	ALA	0	-0.005	0.002	53.503	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1174	ALA	0	0.029	0.020	54.683	0.001	0.001	0.000	0.000	0.000	0.000
312	A	1175	ARG	1	0.891	0.930	56.153	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	1176	LEU	0	-0.101	-0.029	53.319	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1177	TYR	0	0.039	0.014	47.865	0.002	0.002	0.000	0.000	0.000	0.000
315	A	1178	GLU	-1	-0.738	-0.820	53.295	0.044	0.044	0.000	0.000	0.000	0.000
316	A	1179	ARG	1	0.792	0.877	56.299	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	1180	ARG	1	0.811	0.907	47.860	-0.074	-0.074	0.000	0.000	0.000	0.000
318	A	1181	GLU	-1	-0.853	-0.891	52.281	0.050	0.050	0.000	0.000	0.000	0.000
319	A	1182	LEU	0	-0.026	0.009	47.951	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1183	TYR	0	-0.035	-0.071	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1184	GLU	-1	-0.795	-0.880	47.708	0.060	0.060	0.000	0.000	0.000	0.000
322	A	1185	ALA	0	-0.001	-0.003	49.063	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1186	ALA	0	-0.038	-0.010	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	1187	ALA	0	0.003	0.002	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	1188	VAL	0	0.015	0.010	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1189	THR	0	-0.072	-0.046	52.329	0.001	0.001	0.000	0.000	0.000	0.000
327	A	1190	TYR	0	-0.069	-0.066	54.164	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1191	GLU	-1	-0.756	-0.848	55.698	0.039	0.039	0.000	0.000	0.000	0.000
329	A	1192	ALA	0	-0.016	-0.002	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	1193	VAL	0	-0.026	-0.014	55.982	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1194	PHE	0	-0.014	-0.008	59.073	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1195	ASP	-1	-0.768	-0.871	57.257	0.038	0.038	0.000	0.000	0.000	0.000
333	A	1196	ALA	0	-0.044	0.001	56.925	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1197	TYR	0	-0.082	-0.035	57.400	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1198	PRO	0	0.073	0.056	62.310	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1199	ASP	-1	-0.813	-0.909	64.952	0.036	0.036	0.000	0.000	0.000	0.000
337	A	1200	THR	0	-0.067	-0.044	64.971	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1201	PRO	0	0.009	-0.025	67.543	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1202	TRP	0	-0.025	-0.010	64.252	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1203	ALA	0	-0.001	0.026	64.467	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1204	ASP	-1	-0.744	-0.859	64.856	0.032	0.032	0.000	0.000	0.000	0.000
342	A	1205	ASP	-1	-0.843	-0.900	65.608	0.037	0.037	0.000	0.000	0.000	0.000
343	A	1206	ALA	0	0.006	0.003	61.134	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1207	LEU	0	0.007	0.017	61.597	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1208	VAL	0	-0.001	-0.009	62.810	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1209	GLY	0	-0.023	-0.018	61.766	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1210	ALA	0	0.017	-0.001	58.505	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1211	MET	0	-0.065	-0.015	58.904	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1212	ARG	1	0.851	0.904	60.589	-0.040	-0.040	0.000	0.000	0.000	0.000
350	A	1213	ALA	0	0.003	0.015	56.308	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1214	TYR	0	-0.018	-0.045	53.139	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1215	ILE	0	-0.019	-0.011	56.413	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1216	ALA	0	0.019	0.017	57.499	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1217	TYR	0	0.044	0.008	47.367	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1218	ALA	0	-0.026	-0.001	53.071	0.001	0.001	0.000	0.000	0.000	0.000
356	A	1219	GLU	-1	-0.866	-0.915	54.704	0.032	0.032	0.000	0.000	0.000	0.000
357	A	1220	GLN	0	-0.022	0.008	51.313	0.001	0.001	0.000	0.000	0.000	0.000
358	A	1221	SER	0	-0.040	-0.020	50.155	0.003	0.003	0.000	0.000	0.000	0.000
359	A	1222	VAL	0	0.013	0.006	46.861	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	1223	ARG	1	0.942	0.944	49.972	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	1224	ALA	0	-0.001	-0.004	48.436	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1225	ARG	1	0.842	0.895	44.804	-0.048	-0.048	0.000	0.000	0.000	0.000
363	A	1226	GLN	0	-0.026	-0.007	50.503	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	1227	PRO	0	0.026	0.005	53.514	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1228	GLU	-1	-0.799	-0.867	49.634	0.041	0.041	0.000	0.000	0.000	0.000
366	A	1229	ARG	1	0.828	0.917	47.717	-0.046	-0.046	0.000	0.000	0.000	0.000
367	A	1230	TYR	0	0.052	0.016	55.223	0.000	0.000	0.000	0.000	0.000	0.000
368	A	1231	ARG	1	0.941	0.979	55.651	-0.028	-0.028	0.000	0.000	0.000	0.000
369	A	1232	ARG	1	0.850	0.917	54.600	-0.038	-0.038	0.000	0.000	0.000	0.000
370	A	1233	ALA	0	0.022	0.007	58.075	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1234	VAL	0	-0.015	-0.017	60.750	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	1235	GLU	-1	-0.844	-0.918	57.942	0.031	0.031	0.000	0.000	0.000	0.000
373	A	1236	LEU	0	-0.023	-0.014	58.971	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1237	TYR	0	0.031	0.015	62.729	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1238	GLU	-1	-0.893	-0.940	65.375	0.023	0.023	0.000	0.000	0.000	0.000
376	A	1239	ARG	1	0.747	0.834	58.702	-0.036	-0.036	0.000	0.000	0.000	0.000
377	A	1240	LEU	0	-0.007	-0.008	65.719	0.000	0.000	0.000	0.000	0.000	0.000
378	A	1241	LEU	0	-0.011	-0.018	67.823	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1242	GLN	0	-0.061	-0.016	68.690	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	1243	ILE	0	-0.045	-0.013	66.349	0.000	0.000	0.000	0.000	0.000	0.000
381	A	1244	PHE	0	-0.027	-0.025	66.840	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1245	PRO	0	-0.007	-0.009	71.992	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1246	ASP	-1	-0.939	-0.966	74.859	0.022	0.022	0.000	0.000	0.000	0.000
384	A	1247	SER	0	-0.038	-0.035	71.371	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1248	PRO	0	0.015	-0.002	73.445	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	1249	LEU	0	-0.021	0.001	68.601	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1250	LEU	0	0.002	0.009	71.597	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.821	0.860	72.490	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	1252	THR	0	0.032	0.015	68.641	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1253	ALA	0	0.025	0.011	67.973	0.001	0.001	0.000	0.000	0.000	0.000
391	A	1254	GLU	-1	-0.792	-0.853	68.380	0.022	0.022	0.000	0.000	0.000	0.000
392	A	1255	GLU	-1	-0.846	-0.900	70.027	0.026	0.026	0.000	0.000	0.000	0.000
393	A	1256	LEU	0	-0.046	-0.021	64.166	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1257	TYR	0	0.061	0.038	65.415	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1258	THR	0	-0.069	-0.037	66.623	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1259	ARG	1	0.828	0.897	64.999	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	1260	ALA	0	0.012	0.013	62.193	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1261	ARG	1	0.868	0.909	62.915	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	1262	GLN	0	-0.027	-0.015	65.188	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1263	ARG	1	0.847	0.907	60.574	-0.030	-0.030	0.000	0.000	0.000	0.000
401	A	1264	LEU	0	-0.078	-0.029	59.068	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1265	THR	0	-0.055	-0.025	61.049	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1266	GLU	-1	-0.961	-0.964	60.006	0.023	0.023	0.000	0.000	0.000	0.000

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