FMO DATABASE

FMODB ID: 2JMLR

Calculation Name: 4PK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PK1

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	494
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8854247.705245
FMO2-HF: Nuclear repulsion	8667404.69442
FMO2-HF: Total energy	-186843.010825
FMO2-MP2: Total energy	-187394.409245

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:176:GLU)

Summations of interaction energy for fragment #1(A:176:GLU)

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.
99.198	85.848	45.847	-16.123	-16.373	0.06

Interaction energy analysis for fragmet #1(A:176:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.956

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	178	GLN	0	0.016	0.003	1.847	-21.972	-20.607	8.099	-4.708	-4.755	0.048
4	A	179	GLN	0	-0.021	-0.004	4.814	-3.686	-3.558	-0.001	-0.005	-0.122	0.000
5	A	180	ILE	0	-0.014	-0.003	8.076	-0.310	-0.310	0.000	0.000	0.000	0.000
6	A	181	ASN	0	-0.078	-0.058	10.725	-0.655	-0.655	0.000	0.000	0.000	0.000
7	A	182	ILE	0	0.016	0.014	14.191	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	183	VAL	0	-0.016	0.001	17.733	-0.272	-0.272	0.000	0.000	0.000	0.000
9	A	184	GLY	0	0.014	0.000	20.581	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	185	ASN	0	-0.068	-0.038	20.212	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	186	HIS	0	0.042	0.006	23.610	0.311	0.311	0.000	0.000	0.000	0.000
12	A	187	ALA	0	-0.057	-0.015	26.492	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	188	PHE	0	-0.024	-0.024	23.558	-0.286	-0.286	0.000	0.000	0.000	0.000
14	A	189	THR	0	0.035	0.028	20.699	0.261	0.261	0.000	0.000	0.000	0.000
15	A	190	THR	0	0.084	0.021	16.199	0.075	0.075	0.000	0.000	0.000	0.000
16	A	191	ASP	-1	-0.956	-0.988	15.111	18.834	18.834	0.000	0.000	0.000	0.000
17	A	192	GLU	-1	-0.940	-0.968	16.402	13.724	13.724	0.000	0.000	0.000	0.000
18	A	193	LEU	0	-0.015	0.014	18.897	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	194	ILE	0	0.006	0.005	12.460	0.175	0.175	0.000	0.000	0.000	0.000
20	A	195	SER	0	-0.036	-0.020	14.650	0.294	0.294	0.000	0.000	0.000	0.000
21	A	196	HIS	0	-0.068	-0.043	15.700	-0.687	-0.687	0.000	0.000	0.000	0.000
22	A	197	PHE	0	-0.031	-0.016	12.635	-0.286	-0.286	0.000	0.000	0.000	0.000
23	A	198	GLN	0	-0.055	-0.036	12.300	0.266	0.266	0.000	0.000	0.000	0.000
24	A	199	LEU	0	0.006	-0.015	8.604	0.577	0.577	0.000	0.000	0.000	0.000
25	A	200	ARG	1	0.826	0.933	4.949	-36.113	-36.113	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.903	-0.953	5.191	30.087	30.229	-0.001	-0.005	-0.136	0.000
27	A	202	GLU	-1	-0.979	-0.970	1.999	40.934	35.725	13.040	-3.699	-4.132	-0.029
28	A	215	GLN	0	0.037	-0.003	4.938	-2.134	-2.134	0.000	0.000	0.000	0.000
29	A	216	LYS	1	0.950	0.973	9.170	-17.103	-17.103	0.000	0.000	0.000	0.000
30	A	217	GLN	0	0.021	0.009	11.959	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	218	LYS	1	0.844	0.903	11.109	-17.721	-17.721	0.000	0.000	0.000	0.000
32	A	219	LEU	0	0.058	0.046	10.637	-0.325	-0.325	0.000	0.000	0.000	0.000
33	A	220	ALA	0	0.025	0.011	13.176	-0.540	-0.540	0.000	0.000	0.000	0.000
34	A	221	GLY	0	0.003	0.004	16.000	-0.608	-0.608	0.000	0.000	0.000	0.000
35	A	222	ASP	-1	-0.725	-0.865	14.344	16.794	16.794	0.000	0.000	0.000	0.000
36	A	223	LEU	0	0.002	0.010	16.449	-0.302	-0.302	0.000	0.000	0.000	0.000
37	A	224	GLU	-1	-0.882	-0.930	18.377	10.948	10.948	0.000	0.000	0.000	0.000
38	A	225	THR	0	-0.012	0.005	18.416	-0.533	-0.533	0.000	0.000	0.000	0.000
39	A	226	LEU	0	-0.004	0.001	18.343	-0.418	-0.418	0.000	0.000	0.000	0.000
40	A	227	ARG	1	0.892	0.926	20.797	-12.244	-12.244	0.000	0.000	0.000	0.000
41	A	228	SER	0	-0.031	0.002	23.807	-0.480	-0.480	0.000	0.000	0.000	0.000
42	A	229	TYR	0	-0.010	-0.002	22.529	-0.629	-0.629	0.000	0.000	0.000	0.000
43	A	230	TYR	0	0.011	-0.038	23.037	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	231	LEU	0	-0.003	0.001	27.139	-0.478	-0.478	0.000	0.000	0.000	0.000
45	A	232	ASP	-1	-0.807	-0.856	27.432	9.853	9.853	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.811	0.905	25.868	-11.193	-11.193	0.000	0.000	0.000	0.000
47	A	234	GLY	0	0.019	0.010	31.165	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	235	TYR	0	0.002	0.015	29.786	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.017	-0.010	30.868	0.223	0.223	0.000	0.000	0.000	0.000
50	A	237	ARG	1	0.852	0.892	32.819	-8.049	-8.049	0.000	0.000	0.000	0.000
51	A	238	PHE	0	0.025	0.029	23.283	0.019	0.019	0.000	0.000	0.000	0.000
52	A	239	ASN	0	-0.045	-0.031	27.314	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	240	ILE	0	-0.018	-0.009	20.506	0.293	0.293	0.000	0.000	0.000	0.000
54	A	241	ASP	-1	-0.839	-0.869	23.814	10.983	10.983	0.000	0.000	0.000	0.000
55	A	242	SER	0	-0.016	-0.025	20.489	-0.216	-0.216	0.000	0.000	0.000	0.000
56	A	243	THR	0	-0.035	-0.016	15.182	0.425	0.425	0.000	0.000	0.000	0.000
57	A	244	GLN	0	0.020	0.021	15.425	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	245	VAL	0	-0.018	-0.013	9.526	0.880	0.880	0.000	0.000	0.000	0.000
59	A	246	SER	0	0.004	-0.004	10.568	-1.128	-1.128	0.000	0.000	0.000	0.000
60	A	247	LEU	0	-0.025	-0.005	6.546	2.193	2.193	0.000	0.000	0.000	0.000
61	A	248	THR	0	0.003	-0.002	7.236	-2.046	-2.046	0.000	0.000	0.000	0.000
62	A	249	PRO	0	0.047	0.016	9.597	0.069	0.069	0.000	0.000	0.000	0.000
63	A	250	ASP	-1	-0.849	-0.895	7.240	37.906	37.906	0.000	0.000	0.000	0.000
64	A	251	LYS	1	0.901	0.945	8.757	-19.819	-19.819	0.000	0.000	0.000	0.000
65	A	252	LYS	1	0.848	0.892	1.868	-82.486	-93.514	24.698	-7.390	-6.281	0.041
66	A	253	GLY	0	0.122	0.073	3.555	8.070	8.668	0.007	-0.165	-0.439	0.000
67	A	254	ILE	0	-0.085	-0.037	3.682	-5.230	-4.576	0.005	-0.151	-0.508	0.000
68	A	255	TYR	0	0.041	-0.001	5.723	3.732	3.732	0.000	0.000	0.000	0.000
69	A	256	VAL	0	-0.025	-0.001	8.860	-1.910	-1.910	0.000	0.000	0.000	0.000
70	A	257	THR	0	0.000	-0.009	11.432	0.605	0.605	0.000	0.000	0.000	0.000
71	A	258	VAL	0	-0.040	-0.028	14.857	-0.654	-0.654	0.000	0.000	0.000	0.000
72	A	259	ASN	0	-0.043	-0.026	17.671	-0.402	-0.402	0.000	0.000	0.000	0.000
73	A	260	ILE	0	-0.010	-0.007	21.029	-0.286	-0.286	0.000	0.000	0.000	0.000
74	A	261	THR	0	-0.002	-0.042	23.631	-0.154	-0.154	0.000	0.000	0.000	0.000
75	A	262	GLU	-1	-0.798	-0.857	25.935	11.197	11.197	0.000	0.000	0.000	0.000
76	A	263	GLY	0	0.026	0.028	28.265	-0.277	-0.277	0.000	0.000	0.000	0.000
77	A	264	ASP	-1	-0.794	-0.891	31.638	8.454	8.454	0.000	0.000	0.000	0.000
78	A	265	GLN	0	-0.081	-0.047	33.079	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	266	TYR	0	-0.049	-0.051	35.177	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	267	LYS	1	0.923	0.961	37.341	-7.534	-7.534	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.006	-0.005	39.053	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	269	SER	0	0.002	-0.006	41.471	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	270	GLY	0	-0.019	-0.016	44.120	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	271	VAL	0	-0.020	-0.011	42.881	0.170	0.170	0.000	0.000	0.000	0.000
85	A	272	GLU	-1	-0.857	-0.913	44.967	6.159	6.159	0.000	0.000	0.000	0.000
86	A	273	VAL	0	0.039	0.009	44.967	0.148	0.148	0.000	0.000	0.000	0.000
87	A	274	SER	0	-0.049	-0.022	46.168	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	275	GLY	0	0.069	0.030	46.649	0.109	0.109	0.000	0.000	0.000	0.000
89	A	276	ASN	0	-0.098	-0.046	48.175	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	277	LEU	0	0.016	0.035	46.583	0.059	0.059	0.000	0.000	0.000	0.000
91	A	278	ALA	0	0.012	-0.024	49.420	0.018	0.018	0.000	0.000	0.000	0.000
92	A	279	GLY	0	-0.012	-0.011	52.375	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	280	HIS	0	0.000	0.008	50.049	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	281	SER	0	-0.023	-0.021	50.528	0.073	0.073	0.000	0.000	0.000	0.000
95	A	282	ALA	0	0.059	0.040	51.301	0.035	0.035	0.000	0.000	0.000	0.000
96	A	283	GLU	-1	-0.920	-0.979	50.328	5.889	5.889	0.000	0.000	0.000	0.000
97	A	284	ILE	0	-0.055	-0.035	44.967	0.107	0.107	0.000	0.000	0.000	0.000
98	A	285	GLU	-1	-0.955	-0.960	46.246	6.018	6.018	0.000	0.000	0.000	0.000
99	A	286	GLN	0	-0.075	-0.020	46.823	0.060	0.060	0.000	0.000	0.000	0.000
100	A	294	GLU	-1	-0.910	-0.968	39.937	7.225	7.225	0.000	0.000	0.000	0.000
101	A	295	LEU	0	-0.069	-0.029	34.307	-0.074	-0.074	0.000	0.000	0.000	0.000
102	A	296	TYR	0	0.053	0.032	32.800	0.071	0.071	0.000	0.000	0.000	0.000
103	A	297	ASN	0	0.017	0.009	32.755	0.285	0.285	0.000	0.000	0.000	0.000
104	A	298	GLY	0	0.068	0.012	30.825	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	299	THR	0	-0.002	-0.020	28.193	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	300	LYS	1	0.890	0.934	30.877	-8.921	-8.921	0.000	0.000	0.000	0.000
107	A	301	VAL	0	0.037	0.031	34.467	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	302	THR	0	0.031	0.011	30.642	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	303	LYS	1	0.845	0.918	33.334	-8.080	-8.080	0.000	0.000	0.000	0.000
110	A	304	MET	0	-0.044	-0.032	34.437	-0.192	-0.192	0.000	0.000	0.000	0.000
111	A	305	GLU	-1	-0.812	-0.900	34.769	8.082	8.082	0.000	0.000	0.000	0.000
112	A	306	ASP	-1	-0.825	-0.907	32.643	8.531	8.531	0.000	0.000	0.000	0.000
113	A	307	ASP	-1	-0.876	-0.920	36.275	7.609	7.609	0.000	0.000	0.000	0.000
114	A	308	ILE	0	-0.018	-0.006	39.463	-0.211	-0.211	0.000	0.000	0.000	0.000
115	A	309	LYS	1	0.804	0.894	33.699	-8.509	-8.509	0.000	0.000	0.000	0.000
116	A	310	LYS	1	0.919	0.962	37.188	-7.816	-7.816	0.000	0.000	0.000	0.000
117	A	311	LEU	0	-0.062	-0.023	40.295	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	312	LEU	0	0.044	0.004	43.756	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	313	GLY	0	0.049	0.024	42.209	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	314	ARG	1	0.877	0.936	43.196	-6.668	-6.668	0.000	0.000	0.000	0.000
121	A	315	TYR	0	-0.076	-0.027	45.820	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	316	GLY	0	0.025	0.022	46.570	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	317	TYR	0	-0.054	-0.033	45.068	0.047	0.047	0.000	0.000	0.000	0.000
124	A	318	ALA	0	-0.019	-0.008	41.810	0.126	0.126	0.000	0.000	0.000	0.000
125	A	319	TYR	0	-0.037	-0.030	37.235	0.081	0.081	0.000	0.000	0.000	0.000
126	A	320	PRO	0	-0.015	0.015	40.283	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	321	ARG	1	0.895	0.940	37.447	-7.127	-7.127	0.000	0.000	0.000	0.000
128	A	322	VAL	0	0.021	0.013	37.844	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	323	GLN	0	-0.006	-0.008	34.751	0.320	0.320	0.000	0.000	0.000	0.000
130	A	324	SER	0	-0.034	-0.035	37.227	-0.275	-0.275	0.000	0.000	0.000	0.000
131	A	325	MET	0	-0.072	-0.015	36.751	0.181	0.181	0.000	0.000	0.000	0.000
132	A	326	PRO	0	0.009	-0.019	35.208	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	327	GLU	-1	-0.853	-0.908	38.551	6.682	6.682	0.000	0.000	0.000	0.000
134	A	328	ILE	0	-0.034	-0.015	36.432	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	329	ASN	0	-0.001	0.000	41.031	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	330	ASP	-1	-0.793	-0.881	38.972	7.837	7.837	0.000	0.000	0.000	0.000
137	A	331	ALA	0	-0.059	-0.012	41.834	0.022	0.022	0.000	0.000	0.000	0.000
138	A	332	ASP	-1	-0.843	-0.908	45.285	6.723	6.723	0.000	0.000	0.000	0.000
139	A	333	LYS	1	0.800	0.910	38.027	-7.943	-7.943	0.000	0.000	0.000	0.000
140	A	334	THR	0	-0.053	-0.041	41.529	0.051	0.051	0.000	0.000	0.000	0.000
141	A	335	VAL	0	-0.014	-0.016	37.415	0.009	0.009	0.000	0.000	0.000	0.000
142	A	336	LYS	1	0.877	0.944	40.898	-6.445	-6.445	0.000	0.000	0.000	0.000
143	A	337	LEU	0	0.014	0.010	38.105	0.101	0.101	0.000	0.000	0.000	0.000
144	A	338	ARG	1	0.856	0.921	41.494	-6.727	-6.727	0.000	0.000	0.000	0.000
145	A	339	VAL	0	0.008	-0.006	40.701	0.167	0.167	0.000	0.000	0.000	0.000
146	A	340	ASN	0	0.016	0.011	42.582	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	341	VAL	0	0.028	0.009	42.377	0.175	0.175	0.000	0.000	0.000	0.000
148	A	342	ASP	-1	-0.903	-0.944	42.498	6.719	6.719	0.000	0.000	0.000	0.000
149	A	343	ALA	0	0.035	0.026	44.011	0.108	0.108	0.000	0.000	0.000	0.000
150	A	344	GLY	0	-0.002	-0.013	44.992	0.042	0.042	0.000	0.000	0.000	0.000
151	A	345	ASN	0	-0.054	-0.045	45.714	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	346	ARG	1	0.997	1.024	44.040	-6.587	-6.587	0.000	0.000	0.000	0.000
153	A	1032	MET	0	-0.024	0.000	13.243	0.057	0.057	0.000	0.000	0.000	0.000
154	A	1033	SER	0	-0.082	-0.050	15.298	-0.678	-0.678	0.000	0.000	0.000	0.000
155	A	1034	PRO	0	-0.021	-0.022	18.955	0.310	0.310	0.000	0.000	0.000	0.000
156	A	1035	LEU	0	0.028	0.022	20.713	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	1036	PRO	0	0.015	0.039	22.676	-0.280	-0.280	0.000	0.000	0.000	0.000
158	A	1037	THR	0	-0.002	-0.020	26.244	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	1038	VAL	0	-0.022	-0.024	28.665	-0.105	-0.105	0.000	0.000	0.000	0.000
160	A	1039	GLU	-1	-0.974	-0.963	31.395	8.640	8.640	0.000	0.000	0.000	0.000
161	A	1040	ASN	0	-0.063	-0.032	32.698	0.058	0.058	0.000	0.000	0.000	0.000
162	A	1041	GLN	0	-0.009	0.012	34.814	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	1042	PHE	0	-0.012	-0.018	32.506	-0.136	-0.136	0.000	0.000	0.000	0.000
164	A	1043	THR	0	0.024	0.006	33.797	0.206	0.206	0.000	0.000	0.000	0.000
165	A	1044	PRO	0	-0.051	0.000	30.136	-0.202	-0.202	0.000	0.000	0.000	0.000
166	A	1045	THR	0	0.003	-0.016	31.462	0.171	0.171	0.000	0.000	0.000	0.000
167	A	1046	THR	0	0.032	0.016	27.806	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	1047	ALA	0	-0.039	-0.006	30.499	-0.248	-0.248	0.000	0.000	0.000	0.000
169	A	1048	TRP	0	-0.021	-0.016	27.964	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	1049	SER	0	-0.001	-0.015	26.208	0.316	0.316	0.000	0.000	0.000	0.000
171	A	1050	THR	0	-0.043	-0.036	26.751	-0.313	-0.313	0.000	0.000	0.000	0.000
172	A	1051	SER	0	0.011	0.013	22.748	0.307	0.307	0.000	0.000	0.000	0.000
173	A	1052	VAL	0	0.029	-0.002	22.088	-0.692	-0.692	0.000	0.000	0.000	0.000
174	A	1053	GLY	0	-0.002	0.006	20.786	0.545	0.545	0.000	0.000	0.000	0.000
175	A	1054	SER	0	-0.066	-0.039	15.144	0.057	0.057	0.000	0.000	0.000	0.000
176	A	1055	GLY	0	0.056	0.040	15.374	1.175	1.175	0.000	0.000	0.000	0.000
177	A	1056	ILE	0	-0.052	-0.017	12.662	0.098	0.098	0.000	0.000	0.000	0.000
178	A	1057	GLY	0	0.033	0.023	10.860	1.749	1.749	0.000	0.000	0.000	0.000
179	A	1058	ASN	0	-0.012	-0.030	5.979	-3.785	-3.785	0.000	0.000	0.000	0.000
180	A	1059	PHE	0	-0.048	-0.009	7.780	2.240	2.240	0.000	0.000	0.000	0.000
181	A	1060	TYR	0	0.050	0.012	9.110	-2.038	-2.038	0.000	0.000	0.000	0.000
182	A	1061	SER	0	0.002	0.016	10.974	-1.717	-1.717	0.000	0.000	0.000	0.000
183	A	1062	ASN	0	-0.018	-0.028	14.421	-0.163	-0.163	0.000	0.000	0.000	0.000
184	A	1063	LEU	0	-0.058	0.004	17.778	-0.860	-0.860	0.000	0.000	0.000	0.000
185	A	1064	HIS	1	0.830	0.895	19.132	-13.021	-13.021	0.000	0.000	0.000	0.000
186	A	1065	PRO	0	0.019	0.004	21.818	-0.420	-0.420	0.000	0.000	0.000	0.000
187	A	1066	ALA	0	0.024	0.030	25.175	0.021	0.021	0.000	0.000	0.000	0.000
188	A	1067	LEU	0	-0.007	0.004	28.435	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	1068	ALA	0	0.019	0.006	31.944	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	1069	ASP	-1	-0.945	-0.968	35.281	8.054	8.054	0.000	0.000	0.000	0.000
191	A	1070	ASN	0	-0.058	-0.049	36.729	-0.152	-0.152	0.000	0.000	0.000	0.000
192	A	1071	VAL	0	-0.028	-0.011	33.507	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1072	VAL	0	-0.003	-0.021	27.969	0.121	0.121	0.000	0.000	0.000	0.000
194	A	1073	TYR	0	0.033	0.012	28.585	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	1074	ALA	0	0.000	0.008	23.494	0.295	0.295	0.000	0.000	0.000	0.000
196	A	1075	ALA	0	0.019	-0.005	22.260	-0.454	-0.454	0.000	0.000	0.000	0.000
197	A	1076	ASP	-1	-0.811	-0.902	17.986	17.349	17.349	0.000	0.000	0.000	0.000
198	A	1077	ARG	1	0.844	0.900	12.003	-23.345	-23.345	0.000	0.000	0.000	0.000
199	A	1078	ALA	0	-0.019	-0.016	17.215	-0.198	-0.198	0.000	0.000	0.000	0.000
200	A	1079	GLY	0	0.045	0.002	18.858	-0.488	-0.488	0.000	0.000	0.000	0.000
201	A	1080	LEU	0	-0.073	-0.019	22.157	-0.584	-0.584	0.000	0.000	0.000	0.000
202	A	1081	VAL	0	0.023	0.015	23.406	0.436	0.436	0.000	0.000	0.000	0.000
203	A	1082	LYS	1	0.817	0.893	25.788	-12.094	-12.094	0.000	0.000	0.000	0.000
204	A	1083	ALA	0	0.039	0.030	28.192	0.162	0.162	0.000	0.000	0.000	0.000
205	A	1084	LEU	0	-0.018	-0.025	27.617	-0.223	-0.223	0.000	0.000	0.000	0.000
206	A	1085	ASN	0	0.036	0.027	32.038	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	1086	ALA	0	0.108	0.071	33.240	0.195	0.195	0.000	0.000	0.000	0.000
208	A	1087	ASP	-1	-0.831	-0.886	34.318	8.595	8.595	0.000	0.000	0.000	0.000
209	A	1088	ASP	-1	-0.902	-0.934	35.930	8.244	8.244	0.000	0.000	0.000	0.000
210	A	1089	GLY	0	0.042	0.018	32.156	0.077	0.077	0.000	0.000	0.000	0.000
211	A	1090	LYS	1	0.773	0.883	31.604	-8.117	-8.117	0.000	0.000	0.000	0.000
212	A	1091	GLU	-1	-0.823	-0.883	29.782	10.512	10.512	0.000	0.000	0.000	0.000
213	A	1092	ILE	0	-0.039	-0.012	33.057	-0.322	-0.322	0.000	0.000	0.000	0.000
214	A	1093	TRP	0	-0.023	-0.018	29.787	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	1094	SER	0	-0.034	-0.047	29.427	0.380	0.380	0.000	0.000	0.000	0.000
216	A	1095	VAL	0	-0.008	0.006	28.732	-0.278	-0.278	0.000	0.000	0.000	0.000
217	A	1096	SER	0	0.003	0.002	25.657	0.629	0.629	0.000	0.000	0.000	0.000
218	A	1097	LEU	0	-0.015	0.003	25.001	-0.429	-0.429	0.000	0.000	0.000	0.000
219	A	1098	ALA	0	0.011	0.015	23.282	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	1107	GLU	-1	-0.942	-0.984	21.502	12.935	12.935	0.000	0.000	0.000	0.000
221	A	1108	PRO	0	0.003	-0.005	17.388	-0.296	-0.296	0.000	0.000	0.000	0.000
222	A	1109	ALA	0	0.073	0.039	19.758	0.154	0.154	0.000	0.000	0.000	0.000
223	A	1110	LEU	0	-0.030	-0.010	14.723	0.032	0.032	0.000	0.000	0.000	0.000
224	A	1111	LEU	0	-0.034	0.000	17.625	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	1112	SER	0	-0.028	-0.061	15.076	1.012	1.012	0.000	0.000	0.000	0.000
226	A	1113	GLY	0	0.056	0.043	17.720	0.330	0.330	0.000	0.000	0.000	0.000
227	A	1114	GLY	0	-0.020	0.001	20.856	-0.714	-0.714	0.000	0.000	0.000	0.000
228	A	1115	VAL	0	-0.010	0.014	22.319	0.506	0.506	0.000	0.000	0.000	0.000
229	A	1116	THR	0	-0.052	-0.064	25.299	-0.074	-0.074	0.000	0.000	0.000	0.000
230	A	1117	VAL	0	-0.005	-0.014	28.463	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	1118	SER	0	-0.011	-0.001	31.934	-0.145	-0.145	0.000	0.000	0.000	0.000
232	A	1119	GLY	0	0.043	0.027	35.264	0.017	0.017	0.000	0.000	0.000	0.000
233	A	1120	GLY	0	0.001	0.013	37.392	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	1121	HIS	1	0.834	0.916	33.871	-8.700	-8.700	0.000	0.000	0.000	0.000
235	A	1122	VAL	0	0.037	0.014	28.487	0.087	0.087	0.000	0.000	0.000	0.000
236	A	1123	TYR	0	-0.066	-0.050	28.881	0.127	0.127	0.000	0.000	0.000	0.000
237	A	1124	ILE	0	0.013	-0.001	22.830	0.329	0.329	0.000	0.000	0.000	0.000
238	A	1125	GLY	0	0.000	0.005	23.373	-0.433	-0.433	0.000	0.000	0.000	0.000
239	A	1126	SER	0	0.026	0.002	20.062	0.550	0.550	0.000	0.000	0.000	0.000
240	A	1127	GLU	-1	-0.775	-0.865	13.794	21.425	21.425	0.000	0.000	0.000	0.000
241	A	1128	LYS	1	0.913	0.952	18.264	-15.224	-15.224	0.000	0.000	0.000	0.000
242	A	1129	ALA	0	-0.069	-0.022	20.462	-0.685	-0.685	0.000	0.000	0.000	0.000
243	A	1130	GLN	0	0.017	0.013	22.881	-1.001	-1.001	0.000	0.000	0.000	0.000
244	A	1131	VAL	0	0.001	0.000	24.503	0.510	0.510	0.000	0.000	0.000	0.000
245	A	1132	TYR	0	0.023	0.011	24.444	-0.350	-0.350	0.000	0.000	0.000	0.000
246	A	1133	ALA	0	0.022	0.018	28.739	0.140	0.140	0.000	0.000	0.000	0.000
247	A	1134	LEU	0	0.001	0.011	29.269	-0.204	-0.204	0.000	0.000	0.000	0.000
248	A	1135	ASN	0	-0.021	-0.011	32.770	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	1136	THR	0	0.040	0.015	34.322	0.124	0.124	0.000	0.000	0.000	0.000
250	A	1137	SER	0	-0.047	-0.007	35.719	0.077	0.077	0.000	0.000	0.000	0.000
251	A	1138	ASP	-1	-0.826	-0.903	37.382	8.264	8.264	0.000	0.000	0.000	0.000
252	A	1139	GLY	0	0.026	0.025	33.309	0.139	0.139	0.000	0.000	0.000	0.000
253	A	1140	THR	0	-0.076	-0.067	32.710	0.288	0.288	0.000	0.000	0.000	0.000
254	A	1141	VAL	0	-0.017	-0.025	31.033	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	1142	ALA	0	-0.036	-0.010	33.682	-0.235	-0.235	0.000	0.000	0.000	0.000
256	A	1143	TRP	0	-0.052	-0.044	30.464	-0.107	-0.107	0.000	0.000	0.000	0.000
257	A	1144	GLN	0	-0.027	-0.028	28.583	0.144	0.144	0.000	0.000	0.000	0.000
258	A	1145	THR	0	-0.026	-0.023	29.951	-0.238	-0.238	0.000	0.000	0.000	0.000
259	A	1146	LYS	1	0.877	0.940	25.040	-11.348	-11.348	0.000	0.000	0.000	0.000
260	A	1147	VAL	0	0.021	0.020	24.709	-0.270	-0.270	0.000	0.000	0.000	0.000
261	A	1148	ALA	0	0.000	-0.005	26.025	0.176	0.176	0.000	0.000	0.000	0.000
262	A	1149	GLY	0	0.035	0.014	22.216	0.135	0.135	0.000	0.000	0.000	0.000
263	A	1150	GLU	-1	-0.801	-0.851	15.348	18.868	18.868	0.000	0.000	0.000	0.000
264	A	1151	ALA	0	0.023	0.013	19.867	-0.076	-0.076	0.000	0.000	0.000	0.000
265	A	1152	LEU	0	0.012	0.014	15.919	0.172	0.172	0.000	0.000	0.000	0.000
266	A	1153	SER	0	0.048	0.037	19.178	0.126	0.126	0.000	0.000	0.000	0.000
267	A	1154	ARG	1	0.925	0.971	21.861	-11.587	-11.587	0.000	0.000	0.000	0.000
268	A	1155	PRO	0	0.028	0.007	24.059	-0.323	-0.323	0.000	0.000	0.000	0.000
269	A	1156	VAL	0	-0.010	0.030	27.290	-0.175	-0.175	0.000	0.000	0.000	0.000
270	A	1157	VAL	0	-0.025	-0.012	30.279	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	1158	SER	0	-0.005	-0.013	33.692	-0.198	-0.198	0.000	0.000	0.000	0.000
272	A	1159	ASP	-1	-0.956	-0.979	36.649	7.907	7.907	0.000	0.000	0.000	0.000
273	A	1160	GLY	0	0.007	0.014	39.033	-0.108	-0.108	0.000	0.000	0.000	0.000
274	A	1161	LEU	0	-0.061	-0.032	35.374	0.048	0.048	0.000	0.000	0.000	0.000
275	A	1162	VAL	0	0.042	0.003	29.903	0.146	0.146	0.000	0.000	0.000	0.000
276	A	1163	LEU	0	-0.040	-0.020	30.547	0.056	0.056	0.000	0.000	0.000	0.000
277	A	1164	ILE	0	-0.033	-0.020	24.981	0.359	0.359	0.000	0.000	0.000	0.000
278	A	1165	HIS	0	0.004	-0.011	23.736	-0.296	-0.296	0.000	0.000	0.000	0.000
279	A	1166	THR	0	-0.039	-0.036	22.097	0.381	0.381	0.000	0.000	0.000	0.000
280	A	1167	SER	0	0.065	0.011	17.063	-0.235	-0.235	0.000	0.000	0.000	0.000
281	A	1168	ASN	0	-0.069	-0.041	19.260	0.302	0.302	0.000	0.000	0.000	0.000
282	A	1169	GLY	0	0.057	0.043	21.774	-0.511	-0.511	0.000	0.000	0.000	0.000
283	A	1170	GLN	0	0.002	0.012	23.450	-0.555	-0.555	0.000	0.000	0.000	0.000
284	A	1171	LEU	0	0.012	0.019	26.276	0.274	0.274	0.000	0.000	0.000	0.000
285	A	1172	GLN	0	-0.023	-0.030	27.923	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	1173	ALA	0	0.062	0.049	30.726	0.162	0.162	0.000	0.000	0.000	0.000
287	A	1174	LEU	0	-0.011	-0.012	30.292	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	1175	ASN	0	-0.046	-0.033	34.699	0.027	0.027	0.000	0.000	0.000	0.000
289	A	1176	GLU	-1	-0.755	-0.867	35.684	8.746	8.746	0.000	0.000	0.000	0.000
290	A	1177	ALA	0	-0.060	-0.009	36.768	0.094	0.094	0.000	0.000	0.000	0.000
291	A	1178	ASP	-1	-0.832	-0.923	38.324	8.001	8.001	0.000	0.000	0.000	0.000
292	A	1179	GLY	0	0.050	0.046	34.333	0.108	0.108	0.000	0.000	0.000	0.000
293	A	1180	ALA	0	-0.010	0.016	34.248	0.240	0.240	0.000	0.000	0.000	0.000
294	A	1181	VAL	0	-0.024	-0.028	32.315	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	1182	LYS	1	0.819	0.905	35.095	-8.079	-8.079	0.000	0.000	0.000	0.000
296	A	1183	TRP	0	0.010	0.000	32.480	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	1184	THR	0	-0.057	-0.053	30.449	0.390	0.390	0.000	0.000	0.000	0.000
298	A	1185	VAL	0	0.010	0.019	30.704	-0.225	-0.225	0.000	0.000	0.000	0.000
299	A	1186	ASN	0	-0.052	-0.017	25.615	0.146	0.146	0.000	0.000	0.000	0.000
300	A	1187	LEU	0	0.000	-0.010	25.688	-0.311	-0.311	0.000	0.000	0.000	0.000
301	A	1188	ASP	-1	-0.895	-0.931	24.567	11.392	11.392	0.000	0.000	0.000	0.000
302	A	1189	MET	0	-0.022	-0.028	16.698	0.331	0.331	0.000	0.000	0.000	0.000
303	A	1190	PRO	0	-0.061	-0.002	17.410	-0.301	-0.301	0.000	0.000	0.000	0.000
304	A	1191	SER	0	-0.019	-0.033	15.163	0.442	0.442	0.000	0.000	0.000	0.000
305	A	1192	LEU	0	-0.075	-0.031	9.338	0.766	0.766	0.000	0.000	0.000	0.000
306	A	1193	SER	0	-0.022	-0.031	12.762	-0.899	-0.899	0.000	0.000	0.000	0.000
307	A	1194	LEU	0	-0.008	0.033	12.853	1.312	1.312	0.000	0.000	0.000	0.000
308	A	1195	ARG	1	0.867	0.891	11.053	-20.210	-20.210	0.000	0.000	0.000	0.000
309	A	1196	GLY	0	0.003	0.025	14.099	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	1197	GLU	-1	-0.829	-0.955	17.661	16.398	16.398	0.000	0.000	0.000	0.000
311	A	1198	SER	0	-0.038	0.000	20.487	-0.452	-0.452	0.000	0.000	0.000	0.000
312	A	1199	ALA	0	0.050	0.016	23.417	-0.277	-0.277	0.000	0.000	0.000	0.000
313	A	1200	PRO	0	-0.035	-0.020	25.761	-0.163	-0.163	0.000	0.000	0.000	0.000
314	A	1201	THR	0	0.014	0.001	29.387	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	1202	THR	0	-0.029	-0.009	32.367	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	1203	ALA	0	-0.032	-0.021	35.775	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	1204	PHE	0	-0.022	-0.017	38.759	-0.149	-0.149	0.000	0.000	0.000	0.000
318	A	1205	GLY	0	0.062	0.036	40.202	-0.073	-0.073	0.000	0.000	0.000	0.000
319	A	1206	ALA	0	-0.025	-0.023	37.687	-0.094	-0.094	0.000	0.000	0.000	0.000
320	A	1207	ALA	0	0.038	0.022	32.867	0.091	0.091	0.000	0.000	0.000	0.000
321	A	1208	VAL	0	-0.047	-0.017	31.753	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	1209	VAL	0	0.035	0.010	26.633	0.198	0.198	0.000	0.000	0.000	0.000
323	A	1210	GLY	0	0.036	0.020	25.937	-0.309	-0.309	0.000	0.000	0.000	0.000
324	A	1211	GLY	0	0.012	0.002	22.014	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	1212	ASP	-1	-0.702	-0.898	17.810	15.359	15.359	0.000	0.000	0.000	0.000
326	A	1213	ASN	0	-0.080	-0.039	21.404	-0.221	-0.221	0.000	0.000	0.000	0.000
327	A	1214	GLY	0	0.056	0.063	21.728	0.373	0.373	0.000	0.000	0.000	0.000
328	A	1215	ARG	1	0.863	0.933	23.260	-10.886	-10.886	0.000	0.000	0.000	0.000
329	A	1216	VAL	0	0.050	0.046	26.930	0.089	0.089	0.000	0.000	0.000	0.000
330	A	1217	SER	0	0.007	-0.014	28.595	-0.365	-0.365	0.000	0.000	0.000	0.000
331	A	1218	ALA	0	0.020	0.022	31.090	0.145	0.145	0.000	0.000	0.000	0.000
332	A	1219	VAL	0	-0.003	-0.012	33.025	-0.224	-0.224	0.000	0.000	0.000	0.000
333	A	1220	LEU	0	0.001	0.003	35.754	0.011	0.011	0.000	0.000	0.000	0.000
334	A	1221	MET	0	0.006	0.020	36.528	0.161	0.161	0.000	0.000	0.000	0.000
335	A	1222	GLU	-1	-0.818	-0.876	38.768	7.963	7.963	0.000	0.000	0.000	0.000
336	A	1223	GLN	0	-0.045	-0.036	39.433	-0.229	-0.229	0.000	0.000	0.000	0.000
337	A	1224	GLY	0	0.045	0.032	35.901	0.088	0.088	0.000	0.000	0.000	0.000
338	A	1225	GLN	0	-0.042	-0.023	36.497	0.172	0.172	0.000	0.000	0.000	0.000
339	A	1226	MET	0	-0.019	-0.012	33.164	0.123	0.123	0.000	0.000	0.000	0.000
340	A	1227	ILE	0	-0.040	-0.003	36.375	-0.276	-0.276	0.000	0.000	0.000	0.000
341	A	1228	TRP	0	-0.037	-0.025	32.912	0.012	0.012	0.000	0.000	0.000	0.000
342	A	1229	GLN	0	-0.013	-0.030	29.486	0.038	0.038	0.000	0.000	0.000	0.000
343	A	1230	GLN	0	-0.054	-0.020	31.951	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	1231	ARG	1	0.845	0.904	23.975	-10.987	-10.987	0.000	0.000	0.000	0.000
345	A	1232	ILE	0	0.006	0.008	25.654	-0.366	-0.366	0.000	0.000	0.000	0.000
346	A	1233	SER	0	-0.028	-0.007	23.488	-0.253	-0.253	0.000	0.000	0.000	0.000
347	A	1245	SER	0	-0.043	-0.040	13.998	0.642	0.642	0.000	0.000	0.000	0.000
348	A	1246	ASP	-1	-0.914	-0.953	16.299	13.557	13.557	0.000	0.000	0.000	0.000
349	A	1247	VAL	0	-0.050	0.005	16.358	-0.535	-0.535	0.000	0.000	0.000	0.000
350	A	1248	ASP	-1	-0.800	-0.916	19.300	11.994	11.994	0.000	0.000	0.000	0.000
351	A	1249	THR	0	-0.033	-0.039	20.889	0.928	0.928	0.000	0.000	0.000	0.000
352	A	1250	THR	0	-0.034	-0.004	23.199	-0.415	-0.415	0.000	0.000	0.000	0.000
353	A	1251	PRO	0	0.002	0.012	26.255	-0.156	-0.156	0.000	0.000	0.000	0.000
354	A	1252	VAL	0	0.036	0.050	29.621	-0.118	-0.118	0.000	0.000	0.000	0.000
355	A	1253	VAL	0	-0.012	-0.024	32.169	-0.162	-0.162	0.000	0.000	0.000	0.000
356	A	1254	VAL	0	-0.007	0.003	35.786	-0.165	-0.165	0.000	0.000	0.000	0.000
357	A	1255	ASN	0	0.038	-0.008	38.512	0.025	0.025	0.000	0.000	0.000	0.000
358	A	1256	GLY	0	-0.013	0.012	40.036	-0.218	-0.218	0.000	0.000	0.000	0.000
359	A	1257	VAL	0	-0.031	-0.019	36.858	-0.057	-0.057	0.000	0.000	0.000	0.000
360	A	1258	VAL	0	-0.030	-0.021	32.324	0.099	0.099	0.000	0.000	0.000	0.000
361	A	1259	PHE	0	-0.002	0.013	31.571	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	1260	ALA	0	0.047	0.023	27.754	0.176	0.176	0.000	0.000	0.000	0.000
363	A	1261	LEU	0	0.022	0.014	23.901	-0.222	-0.222	0.000	0.000	0.000	0.000
364	A	1262	ALA	0	0.031	0.022	22.001	0.135	0.135	0.000	0.000	0.000	0.000
365	A	1263	TYR	0	-0.047	-0.005	13.418	0.140	0.140	0.000	0.000	0.000	0.000
366	A	1264	ASN	0	-0.059	-0.034	16.936	-0.195	-0.195	0.000	0.000	0.000	0.000
367	A	1265	GLY	0	0.011	0.017	20.427	-0.235	-0.235	0.000	0.000	0.000	0.000
368	A	1266	ASN	0	0.057	-0.009	23.446	-0.111	-0.111	0.000	0.000	0.000	0.000
369	A	1267	LEU	0	-0.060	0.009	25.983	0.052	0.052	0.000	0.000	0.000	0.000
370	A	1268	THR	0	-0.045	-0.029	28.190	-0.399	-0.399	0.000	0.000	0.000	0.000
371	A	1269	ALA	0	0.053	0.035	31.061	0.092	0.092	0.000	0.000	0.000	0.000
372	A	1270	LEU	0	-0.032	-0.030	31.555	-0.190	-0.190	0.000	0.000	0.000	0.000
373	A	1271	ASP	-1	-0.774	-0.850	35.866	7.457	7.457	0.000	0.000	0.000	0.000
374	A	1272	LEU	0	0.037	0.034	37.412	0.088	0.088	0.000	0.000	0.000	0.000
375	A	1273	ARG	1	0.932	0.965	38.744	-7.106	-7.106	0.000	0.000	0.000	0.000
376	A	1274	SER	0	-0.096	-0.089	40.795	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	1275	GLY	0	0.089	0.043	36.475	0.012	0.012	0.000	0.000	0.000	0.000
378	A	1276	GLN	0	-0.098	-0.042	35.982	0.125	0.125	0.000	0.000	0.000	0.000
379	A	1277	ILE	0	0.008	-0.009	32.436	0.131	0.131	0.000	0.000	0.000	0.000
380	A	1278	MET	0	-0.045	-0.010	36.269	-0.260	-0.260	0.000	0.000	0.000	0.000
381	A	1279	TRP	0	-0.012	0.000	32.492	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	1280	LYS	1	0.948	0.973	30.778	-9.356	-9.356	0.000	0.000	0.000	0.000
383	A	1281	ARG	1	0.904	0.971	29.327	-9.963	-9.963	0.000	0.000	0.000	0.000
384	A	1282	GLU	-1	-0.953	-0.993	26.519	10.648	10.648	0.000	0.000	0.000	0.000
385	A	1283	LEU	0	-0.038	-0.018	24.434	0.145	0.145	0.000	0.000	0.000	0.000
386	A	1284	GLY	0	0.045	-0.004	22.621	-0.439	-0.439	0.000	0.000	0.000	0.000
387	A	1285	SER	0	0.003	-0.001	18.439	0.847	0.847	0.000	0.000	0.000	0.000
388	A	1286	VAL	0	0.003	0.006	15.657	-0.666	-0.666	0.000	0.000	0.000	0.000
389	A	1287	ASN	0	-0.002	-0.005	18.175	0.072	0.072	0.000	0.000	0.000	0.000
390	A	1288	ASP	-1	-0.831	-0.909	20.538	13.390	13.390	0.000	0.000	0.000	0.000
391	A	1289	PHE	0	-0.027	-0.027	23.985	0.023	0.023	0.000	0.000	0.000	0.000
392	A	1290	ILE	0	-0.005	0.013	27.104	-0.347	-0.347	0.000	0.000	0.000	0.000
393	A	1291	VAL	0	-0.013	-0.019	30.282	-0.042	-0.042	0.000	0.000	0.000	0.000
394	A	1292	ASP	-1	-0.894	-0.942	33.795	8.545	8.545	0.000	0.000	0.000	0.000
395	A	1293	GLY	0	0.002	0.001	35.958	-0.024	-0.024	0.000	0.000	0.000	0.000
396	A	1294	ASN	0	-0.059	-0.037	38.911	0.056	0.056	0.000	0.000	0.000	0.000
397	A	1295	ARG	1	0.792	0.870	35.673	-8.603	-8.603	0.000	0.000	0.000	0.000
398	A	1296	ILE	0	0.025	0.023	30.210	0.039	0.039	0.000	0.000	0.000	0.000
399	A	1297	TYR	0	-0.013	-0.003	29.896	0.003	0.003	0.000	0.000	0.000	0.000
400	A	1298	LEU	0	0.023	0.005	25.069	0.164	0.164	0.000	0.000	0.000	0.000
401	A	1299	VAL	0	0.011	0.001	20.707	-0.233	-0.233	0.000	0.000	0.000	0.000
402	A	1300	ASP	-1	-0.808	-0.894	22.068	14.515	14.515	0.000	0.000	0.000	0.000
403	A	1301	GLN	0	-0.014	-0.025	16.691	1.392	1.392	0.000	0.000	0.000	0.000
404	A	1302	ASN	0	-0.110	-0.056	16.855	1.653	1.653	0.000	0.000	0.000	0.000
405	A	1303	ASP	-1	-0.758	-0.863	16.632	19.571	19.571	0.000	0.000	0.000	0.000
406	A	1304	ARG	1	0.885	0.947	19.924	-14.270	-14.270	0.000	0.000	0.000	0.000
407	A	1305	VAL	0	0.024	0.016	23.278	0.041	0.041	0.000	0.000	0.000	0.000
408	A	1306	MET	0	-0.026	-0.015	26.276	-0.221	-0.221	0.000	0.000	0.000	0.000
409	A	1307	ALA	0	0.024	0.041	29.263	0.056	0.056	0.000	0.000	0.000	0.000
410	A	1308	LEU	0	-0.010	-0.008	29.775	-0.221	-0.221	0.000	0.000	0.000	0.000
411	A	1309	THR	0	-0.004	-0.028	33.925	0.088	0.088	0.000	0.000	0.000	0.000
412	A	1310	ILE	0	0.032	0.015	35.834	0.155	0.155	0.000	0.000	0.000	0.000
413	A	1311	ASP	-1	-0.875	-0.934	37.618	8.056	8.056	0.000	0.000	0.000	0.000
414	A	1312	GLY	0	-0.002	0.004	37.902	-0.033	-0.033	0.000	0.000	0.000	0.000
415	A	1313	GLY	0	0.018	0.010	33.821	0.171	0.171	0.000	0.000	0.000	0.000
416	A	1314	VAL	0	-0.037	-0.013	34.092	0.143	0.143	0.000	0.000	0.000	0.000
417	A	1315	THR	0	-0.049	-0.040	32.076	0.033	0.033	0.000	0.000	0.000	0.000
418	A	1316	LEU	0	-0.037	-0.008	34.507	-0.281	-0.281	0.000	0.000	0.000	0.000
419	A	1317	TRP	0	-0.010	-0.005	29.531	0.030	0.030	0.000	0.000	0.000	0.000
420	A	1318	THR	0	-0.046	-0.052	27.833	0.254	0.254	0.000	0.000	0.000	0.000
421	A	1319	GLN	0	-0.004	0.009	26.563	0.012	0.012	0.000	0.000	0.000	0.000
422	A	1320	SER	0	-0.012	-0.039	24.615	0.418	0.418	0.000	0.000	0.000	0.000
423	A	1321	ASP	-1	-0.887	-0.944	23.992	12.838	12.838	0.000	0.000	0.000	0.000
424	A	1322	LEU	0	-0.048	-0.015	21.128	0.279	0.279	0.000	0.000	0.000	0.000
425	A	1323	LEU	0	-0.007	-0.003	19.716	0.590	0.590	0.000	0.000	0.000	0.000
426	A	1324	HIS	0	0.005	-0.007	14.787	0.836	0.836	0.000	0.000	0.000	0.000
427	A	1325	ARG	1	0.728	0.853	14.569	-16.406	-16.406	0.000	0.000	0.000	0.000
428	A	1326	LEU	0	-0.059	-0.033	10.243	0.716	0.716	0.000	0.000	0.000	0.000
429	A	1327	LEU	0	-0.022	-0.018	14.818	-0.276	-0.276	0.000	0.000	0.000	0.000
430	A	1328	THR	0	-0.061	-0.016	17.534	-0.033	-0.033	0.000	0.000	0.000	0.000
431	A	1329	SER	0	0.045	0.012	19.215	0.035	0.035	0.000	0.000	0.000	0.000
432	A	1330	PRO	0	-0.016	-0.003	22.052	-0.168	-0.168	0.000	0.000	0.000	0.000
433	A	1331	VAL	0	0.023	0.012	25.494	-0.334	-0.334	0.000	0.000	0.000	0.000
434	A	1332	LEU	0	-0.009	-0.007	28.338	0.016	0.016	0.000	0.000	0.000	0.000
435	A	1333	TYR	0	-0.045	-0.034	31.213	-0.081	-0.081	0.000	0.000	0.000	0.000
436	A	1334	ASN	0	-0.021	-0.032	33.021	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	1335	GLY	0	0.017	0.014	36.248	-0.108	-0.108	0.000	0.000	0.000	0.000
438	A	1336	ASN	0	-0.037	-0.011	33.116	-0.085	-0.085	0.000	0.000	0.000	0.000
439	A	1337	LEU	0	0.045	0.038	27.311	0.032	0.032	0.000	0.000	0.000	0.000
440	A	1338	VAL	0	-0.037	-0.009	26.393	0.103	0.103	0.000	0.000	0.000	0.000
441	A	1339	VAL	0	0.055	0.051	22.340	0.093	0.093	0.000	0.000	0.000	0.000
442	A	1340	GLY	0	0.002	0.005	20.765	-0.323	-0.323	0.000	0.000	0.000	0.000
443	A	1341	ASP	-1	-0.683	-0.824	17.242	17.843	17.843	0.000	0.000	0.000	0.000
444	A	1342	SER	0	-0.005	0.015	12.335	0.087	0.087	0.000	0.000	0.000	0.000
445	A	1343	GLU	-1	-0.788	-0.883	14.007	20.359	20.359	0.000	0.000	0.000	0.000
446	A	1344	GLY	0	-0.043	-0.035	16.375	-0.818	-0.818	0.000	0.000	0.000	0.000
447	A	1345	TYR	0	-0.060	-0.039	18.887	-1.250	-1.250	0.000	0.000	0.000	0.000
448	A	1346	LEU	0	0.007	0.003	21.255	0.501	0.501	0.000	0.000	0.000	0.000
449	A	1347	HIS	0	-0.045	-0.061	21.176	-1.218	-1.218	0.000	0.000	0.000	0.000
450	A	1348	TRP	0	-0.019	-0.030	25.940	-0.299	-0.299	0.000	0.000	0.000	0.000
451	A	1349	ILE	0	0.011	0.005	26.448	-0.234	-0.234	0.000	0.000	0.000	0.000
452	A	1350	ASN	0	-0.034	-0.033	30.666	-0.146	-0.146	0.000	0.000	0.000	0.000
453	A	1351	VAL	0	0.059	0.011	33.073	0.184	0.184	0.000	0.000	0.000	0.000
454	A	1352	GLU	-1	-0.868	-0.900	35.108	8.062	8.062	0.000	0.000	0.000	0.000
455	A	1353	ASP	-1	-0.832	-0.907	35.574	8.943	8.943	0.000	0.000	0.000	0.000
456	A	1354	GLY	0	0.086	0.037	32.169	0.087	0.087	0.000	0.000	0.000	0.000
457	A	1355	ARG	1	0.844	0.923	30.914	-8.411	-8.411	0.000	0.000	0.000	0.000
458	A	1356	PHE	0	0.029	-0.002	26.201	-0.129	-0.129	0.000	0.000	0.000	0.000
459	A	1357	VAL	0	-0.034	-0.013	31.119	-0.268	-0.268	0.000	0.000	0.000	0.000
460	A	1358	ALA	0	-0.010	-0.033	31.506	-0.215	-0.215	0.000	0.000	0.000	0.000
461	A	1359	GLN	0	-0.003	0.000	25.758	0.162	0.162	0.000	0.000	0.000	0.000
462	A	1360	GLN	0	0.039	0.034	25.923	-0.437	-0.437	0.000	0.000	0.000	0.000
463	A	1361	LYS	1	0.882	0.959	19.329	-15.914	-15.914	0.000	0.000	0.000	0.000
464	A	1362	VAL	0	-0.051	-0.019	22.353	-0.491	-0.491	0.000	0.000	0.000	0.000
465	A	1363	ASP	-1	-0.727	-0.817	18.792	16.310	16.310	0.000	0.000	0.000	0.000
466	A	1364	SER	0	-0.052	-0.064	18.028	0.526	0.526	0.000	0.000	0.000	0.000
467	A	1365	SER	0	-0.048	-0.011	14.825	1.354	1.354	0.000	0.000	0.000	0.000
468	A	1366	GLY	0	0.044	0.031	13.538	2.110	2.110	0.000	0.000	0.000	0.000
469	A	1367	PHE	0	-0.058	-0.039	15.256	-0.686	-0.686	0.000	0.000	0.000	0.000
470	A	1368	GLN	0	-0.004	-0.024	12.047	2.278	2.278	0.000	0.000	0.000	0.000
471	A	1369	THR	0	-0.006	0.004	15.094	-0.260	-0.260	0.000	0.000	0.000	0.000
472	A	1370	GLU	-1	-0.834	-0.911	17.919	13.136	13.136	0.000	0.000	0.000	0.000
473	A	1371	PRO	0	-0.014	0.000	21.458	-0.152	-0.152	0.000	0.000	0.000	0.000
474	A	1372	VAL	0	-0.007	-0.015	23.964	-0.307	-0.307	0.000	0.000	0.000	0.000
475	A	1373	ALA	0	0.001	-0.007	26.983	-0.165	-0.165	0.000	0.000	0.000	0.000
476	A	1374	ALA	0	0.007	-0.003	30.459	-0.138	-0.138	0.000	0.000	0.000	0.000
477	A	1375	ASP	-1	-0.852	-0.910	33.490	8.776	8.776	0.000	0.000	0.000	0.000
478	A	1376	GLY	0	-0.034	-0.018	36.515	-0.114	-0.114	0.000	0.000	0.000	0.000
479	A	1377	LYS	1	0.780	0.871	33.132	-9.090	-9.090	0.000	0.000	0.000	0.000
480	A	1378	LEU	0	0.018	0.020	27.378	0.101	0.101	0.000	0.000	0.000	0.000
481	A	1379	LEU	0	-0.027	-0.031	27.025	-0.088	-0.088	0.000	0.000	0.000	0.000
482	A	1380	ILE	0	0.014	0.017	20.537	0.097	0.097	0.000	0.000	0.000	0.000
483	A	1381	GLN	0	-0.035	-0.012	19.173	-0.850	-0.850	0.000	0.000	0.000	0.000
484	A	1382	ALA	0	0.007	0.013	17.596	0.541	0.541	0.000	0.000	0.000	0.000
485	A	1383	LYS	1	0.884	0.940	9.272	-30.737	-30.737	0.000	0.000	0.000	0.000
486	A	1384	ASP	-1	-0.771	-0.875	14.486	17.118	17.118	0.000	0.000	0.000	0.000
487	A	1385	GLY	0	0.014	0.013	16.310	-0.416	-0.416	0.000	0.000	0.000	0.000
488	A	1386	THR	0	-0.132	-0.082	18.786	-1.257	-1.257	0.000	0.000	0.000	0.000
489	A	1387	VAL	0	-0.031	-0.012	21.424	0.369	0.369	0.000	0.000	0.000	0.000
490	A	1388	TYR	0	-0.044	-0.071	21.716	-0.894	-0.894	0.000	0.000	0.000	0.000
491	A	1389	SER	0	0.003	0.017	26.169	-0.134	-0.134	0.000	0.000	0.000	0.000
492	A	1390	ILE	0	-0.045	-0.017	26.483	-0.243	-0.243	0.000	0.000	0.000	0.000
493	A	1391	THR	0	0.001	-0.003	30.339	-0.298	-0.298	0.000	0.000	0.000	0.000
494	A	1392	ARG	1	0.890	0.961	33.952	-9.055	-9.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:176:GLU)