FMO DATABASE

FMODB ID: 72KMK

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	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	494
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8853568.620209
FMO2-HF: Nuclear repulsion	8666731.186297
FMO2-HF: Total energy	-186837.433913
FMO2-MP2: Total energy	-187389.264431

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.
154.636	154.839	16.427	-7.177	-9.455	-0.01

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 : -0.947 / q_NPA : -0.979

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	0.029	0.011	3.155	-1.866	1.344	0.126	-1.497	-1.839	0.003
4	A	179	GLN	0	-0.025	-0.013	4.793	-2.266	-2.126	-0.001	-0.004	-0.135	0.000
5	A	180	ILE	0	-0.016	0.001	8.155	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	181	ASN	0	-0.004	0.002	10.886	0.046	0.046	0.000	0.000	0.000	0.000
7	A	182	ILE	0	0.005	0.003	14.313	-0.363	-0.363	0.000	0.000	0.000	0.000
8	A	183	VAL	0	-0.014	0.001	17.879	-0.241	-0.241	0.000	0.000	0.000	0.000
9	A	184	GLY	0	-0.011	-0.013	20.686	-0.359	-0.359	0.000	0.000	0.000	0.000
10	A	185	ASN	0	-0.077	-0.038	20.653	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	186	HIS	0	0.049	0.010	23.765	0.357	0.357	0.000	0.000	0.000	0.000
12	A	187	ALA	0	-0.051	-0.006	26.638	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	188	PHE	0	-0.032	-0.037	23.657	-0.268	-0.268	0.000	0.000	0.000	0.000
14	A	189	THR	0	0.019	0.030	20.890	0.238	0.238	0.000	0.000	0.000	0.000
15	A	190	THR	0	0.079	0.013	16.183	0.101	0.101	0.000	0.000	0.000	0.000
16	A	191	ASP	-1	-0.946	-0.990	14.964	18.998	18.998	0.000	0.000	0.000	0.000
17	A	192	GLU	-1	-0.934	-0.970	16.630	13.841	13.841	0.000	0.000	0.000	0.000
18	A	193	LEU	0	-0.011	0.014	19.043	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	194	ILE	0	0.007	0.006	12.601	0.191	0.191	0.000	0.000	0.000	0.000
20	A	195	SER	0	-0.036	-0.014	14.625	0.415	0.415	0.000	0.000	0.000	0.000
21	A	196	HIS	0	-0.070	-0.043	15.680	-0.602	-0.602	0.000	0.000	0.000	0.000
22	A	197	PHE	0	-0.029	-0.029	12.595	-0.365	-0.365	0.000	0.000	0.000	0.000
23	A	198	GLN	0	-0.078	-0.057	12.276	0.231	0.231	0.000	0.000	0.000	0.000
24	A	199	LEU	0	-0.015	-0.019	8.729	0.620	0.620	0.000	0.000	0.000	0.000
25	A	200	ARG	1	0.860	0.957	5.673	-33.828	-33.828	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.893	-0.957	5.175	31.477	31.612	-0.001	-0.004	-0.130	0.000
27	A	202	GLU	-1	-0.971	-0.970	2.121	35.236	33.303	8.649	-3.033	-3.683	-0.026
28	A	215	GLN	0	0.053	0.001	5.937	0.932	0.932	0.000	0.000	0.000	0.000
29	A	216	LYS	1	0.976	0.989	9.153	-16.849	-16.849	0.000	0.000	0.000	0.000
30	A	217	GLN	0	-0.021	-0.016	11.820	-0.445	-0.445	0.000	0.000	0.000	0.000
31	A	218	LYS	1	0.902	0.954	11.147	-18.007	-18.007	0.000	0.000	0.000	0.000
32	A	219	LEU	0	0.077	0.054	10.883	-0.350	-0.350	0.000	0.000	0.000	0.000
33	A	220	ALA	0	0.017	0.008	13.159	-0.551	-0.551	0.000	0.000	0.000	0.000
34	A	221	GLY	0	-0.003	0.000	15.980	-0.596	-0.596	0.000	0.000	0.000	0.000
35	A	222	ASP	-1	-0.730	-0.854	13.957	17.336	17.336	0.000	0.000	0.000	0.000
36	A	223	LEU	0	-0.025	-0.007	16.338	-0.336	-0.336	0.000	0.000	0.000	0.000
37	A	224	GLU	-1	-0.944	-0.976	18.362	10.873	10.873	0.000	0.000	0.000	0.000
38	A	225	THR	0	0.012	0.021	18.368	-0.555	-0.555	0.000	0.000	0.000	0.000
39	A	226	LEU	0	-0.008	-0.003	17.866	-0.421	-0.421	0.000	0.000	0.000	0.000
40	A	227	ARG	1	0.939	0.963	20.764	-12.190	-12.190	0.000	0.000	0.000	0.000
41	A	228	SER	0	-0.013	0.003	23.777	-0.437	-0.437	0.000	0.000	0.000	0.000
42	A	229	TYR	0	0.007	0.015	22.603	-0.563	-0.563	0.000	0.000	0.000	0.000
43	A	230	TYR	0	-0.008	-0.031	22.967	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	231	LEU	0	-0.016	-0.009	27.107	-0.475	-0.475	0.000	0.000	0.000	0.000
45	A	232	ASP	-1	-0.853	-0.919	27.379	10.025	10.025	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.794	0.901	25.640	-11.132	-11.132	0.000	0.000	0.000	0.000
47	A	234	GLY	0	0.005	0.008	31.135	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	235	TYR	0	-0.010	0.007	29.748	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.015	-0.010	30.835	0.211	0.211	0.000	0.000	0.000	0.000
50	A	237	ARG	1	0.929	0.948	32.831	-8.299	-8.299	0.000	0.000	0.000	0.000
51	A	238	PHE	0	0.051	0.042	23.268	0.003	0.003	0.000	0.000	0.000	0.000
52	A	239	ASN	0	-0.047	-0.025	27.307	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	240	ILE	0	-0.017	-0.009	20.560	0.274	0.274	0.000	0.000	0.000	0.000
54	A	241	ASP	-1	-0.836	-0.857	23.782	10.756	10.756	0.000	0.000	0.000	0.000
55	A	242	SER	0	-0.050	-0.032	20.855	0.042	0.042	0.000	0.000	0.000	0.000
56	A	243	THR	0	-0.007	-0.011	15.079	0.354	0.354	0.000	0.000	0.000	0.000
57	A	244	GLN	0	0.009	0.020	15.553	0.109	0.109	0.000	0.000	0.000	0.000
58	A	245	VAL	0	-0.002	-0.010	9.549	0.835	0.835	0.000	0.000	0.000	0.000
59	A	246	SER	0	0.017	0.002	10.633	-1.064	-1.064	0.000	0.000	0.000	0.000
60	A	247	LEU	0	-0.029	-0.006	6.587	2.085	2.085	0.000	0.000	0.000	0.000
61	A	248	THR	0	-0.029	0.000	7.608	-2.090	-2.090	0.000	0.000	0.000	0.000
62	A	249	PRO	0	0.053	0.017	9.677	0.234	0.234	0.000	0.000	0.000	0.000
63	A	250	ASP	-1	-0.875	-0.921	7.013	37.851	37.851	0.000	0.000	0.000	0.000
64	A	251	LYS	1	0.931	0.961	8.800	-19.709	-19.709	0.000	0.000	0.000	0.000
65	A	252	LYS	1	0.866	0.918	1.794	-51.155	-53.710	7.642	-2.324	-2.764	0.013
66	A	253	GLY	0	0.138	0.082	3.633	6.844	7.327	0.004	-0.126	-0.362	0.000
67	A	254	ILE	0	-0.090	-0.037	3.358	-5.003	-4.280	0.008	-0.189	-0.542	0.000
68	A	255	TYR	0	0.046	0.006	5.796	2.807	2.807	0.000	0.000	0.000	0.000
69	A	256	VAL	0	-0.033	-0.007	8.850	-1.533	-1.533	0.000	0.000	0.000	0.000
70	A	257	THR	0	-0.010	-0.023	11.435	0.620	0.620	0.000	0.000	0.000	0.000
71	A	258	VAL	0	-0.039	-0.027	14.961	-0.588	-0.588	0.000	0.000	0.000	0.000
72	A	259	ASN	0	-0.019	-0.008	17.715	-0.418	-0.418	0.000	0.000	0.000	0.000
73	A	260	ILE	0	-0.013	-0.013	21.155	-0.258	-0.258	0.000	0.000	0.000	0.000
74	A	261	THR	0	-0.011	-0.063	23.744	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	262	GLU	-1	-0.807	-0.875	26.322	11.040	11.040	0.000	0.000	0.000	0.000
76	A	263	GLY	0	0.029	0.029	28.444	-0.267	-0.267	0.000	0.000	0.000	0.000
77	A	264	ASP	-1	-0.899	-0.945	31.694	8.584	8.584	0.000	0.000	0.000	0.000
78	A	265	GLN	0	-0.069	-0.053	33.857	0.067	0.067	0.000	0.000	0.000	0.000
79	A	266	TYR	0	-0.027	-0.013	35.266	-0.247	-0.247	0.000	0.000	0.000	0.000
80	A	267	LYS	1	0.910	0.953	37.309	-7.545	-7.545	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.004	-0.002	39.197	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	269	SER	0	0.018	0.010	41.439	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	270	GLY	0	-0.049	-0.034	44.081	-0.188	-0.188	0.000	0.000	0.000	0.000
84	A	271	VAL	0	-0.005	-0.002	42.879	0.167	0.167	0.000	0.000	0.000	0.000
85	A	272	GLU	-1	-0.907	-0.950	44.969	6.155	6.155	0.000	0.000	0.000	0.000
86	A	273	VAL	0	0.033	0.009	45.010	0.152	0.152	0.000	0.000	0.000	0.000
87	A	274	SER	0	-0.035	-0.020	46.166	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	275	GLY	0	0.036	0.016	46.645	0.108	0.108	0.000	0.000	0.000	0.000
89	A	276	ASN	0	-0.090	-0.049	48.143	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	277	LEU	0	0.023	0.049	47.040	0.054	0.054	0.000	0.000	0.000	0.000
91	A	278	ALA	0	-0.006	-0.042	49.422	0.020	0.020	0.000	0.000	0.000	0.000
92	A	279	GLY	0	-0.002	-0.007	52.377	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	280	HIS	0	0.039	0.017	49.902	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	281	SER	0	-0.033	-0.026	50.535	0.066	0.066	0.000	0.000	0.000	0.000
95	A	282	ALA	0	0.053	0.039	51.307	0.034	0.034	0.000	0.000	0.000	0.000
96	A	283	GLU	-1	-1.023	-1.019	50.438	5.863	5.863	0.000	0.000	0.000	0.000
97	A	284	ILE	0	-0.057	-0.031	44.937	0.109	0.109	0.000	0.000	0.000	0.000
98	A	285	GLU	-1	-0.948	-0.956	46.256	6.020	6.020	0.000	0.000	0.000	0.000
99	A	286	GLN	0	-0.044	-0.006	46.795	0.093	0.093	0.000	0.000	0.000	0.000
100	A	294	GLU	-1	-0.907	-0.961	39.833	7.198	7.198	0.000	0.000	0.000	0.000
101	A	295	LEU	0	-0.059	-0.037	34.777	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	296	TYR	0	0.028	0.020	32.956	0.058	0.058	0.000	0.000	0.000	0.000
103	A	297	ASN	0	0.019	0.001	31.835	0.425	0.425	0.000	0.000	0.000	0.000
104	A	298	GLY	0	0.054	0.009	30.792	-0.186	-0.186	0.000	0.000	0.000	0.000
105	A	299	THR	0	0.046	0.035	28.122	-0.263	-0.263	0.000	0.000	0.000	0.000
106	A	300	LYS	1	0.941	0.972	30.849	-8.698	-8.698	0.000	0.000	0.000	0.000
107	A	301	VAL	0	0.031	0.026	34.401	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	302	THR	0	0.026	0.013	30.469	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	303	LYS	1	0.930	0.965	33.382	-8.146	-8.146	0.000	0.000	0.000	0.000
110	A	304	MET	0	-0.054	-0.034	34.410	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	305	GLU	-1	-0.908	-0.980	34.707	8.207	8.207	0.000	0.000	0.000	0.000
112	A	306	ASP	-1	-0.872	-0.928	32.768	8.604	8.604	0.000	0.000	0.000	0.000
113	A	307	ASP	-1	-0.940	-0.964	36.286	7.602	7.602	0.000	0.000	0.000	0.000
114	A	308	ILE	0	-0.033	-0.005	39.477	-0.224	-0.224	0.000	0.000	0.000	0.000
115	A	309	LYS	1	0.899	0.946	35.288	-8.175	-8.175	0.000	0.000	0.000	0.000
116	A	310	LYS	1	0.919	0.968	37.772	-7.777	-7.777	0.000	0.000	0.000	0.000
117	A	311	LEU	0	-0.070	-0.029	40.311	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	312	LEU	0	0.054	0.005	43.764	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	313	GLY	0	0.048	0.026	42.225	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	314	ARG	1	0.875	0.936	43.211	-6.709	-6.709	0.000	0.000	0.000	0.000
121	A	315	TYR	0	-0.034	-0.009	45.839	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	316	GLY	0	0.020	0.019	46.599	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	317	TYR	0	-0.045	-0.024	45.016	0.047	0.047	0.000	0.000	0.000	0.000
124	A	318	ALA	0	-0.019	-0.016	41.762	0.131	0.131	0.000	0.000	0.000	0.000
125	A	319	TYR	0	-0.067	-0.044	37.408	0.104	0.104	0.000	0.000	0.000	0.000
126	A	320	PRO	0	0.011	0.022	40.348	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	321	ARG	1	0.869	0.920	37.273	-7.171	-7.171	0.000	0.000	0.000	0.000
128	A	322	VAL	0	0.056	0.039	37.713	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	323	GLN	0	0.019	-0.001	34.952	0.309	0.309	0.000	0.000	0.000	0.000
130	A	324	SER	0	0.000	0.016	36.530	-0.208	-0.208	0.000	0.000	0.000	0.000
131	A	325	MET	0	-0.046	-0.012	36.741	0.197	0.197	0.000	0.000	0.000	0.000
132	A	326	PRO	0	-0.014	-0.026	35.310	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	327	GLU	-1	-0.904	-0.953	38.538	6.649	6.649	0.000	0.000	0.000	0.000
134	A	328	ILE	0	-0.030	-0.014	36.501	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	329	ASN	0	0.027	0.017	41.012	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	330	ASP	-1	-0.881	-0.958	39.237	7.650	7.650	0.000	0.000	0.000	0.000
137	A	331	ALA	0	-0.070	-0.022	41.799	0.013	0.013	0.000	0.000	0.000	0.000
138	A	332	ASP	-1	-0.899	-0.957	45.160	6.676	6.676	0.000	0.000	0.000	0.000
139	A	333	LYS	1	0.911	0.977	38.492	-7.722	-7.722	0.000	0.000	0.000	0.000
140	A	334	THR	0	-0.050	-0.024	41.519	0.053	0.053	0.000	0.000	0.000	0.000
141	A	335	VAL	0	0.010	-0.013	37.551	0.005	0.005	0.000	0.000	0.000	0.000
142	A	336	LYS	1	0.927	0.979	40.865	-6.449	-6.449	0.000	0.000	0.000	0.000
143	A	337	LEU	0	0.006	0.009	38.111	0.092	0.092	0.000	0.000	0.000	0.000
144	A	338	ARG	1	0.945	0.978	41.491	-6.757	-6.757	0.000	0.000	0.000	0.000
145	A	339	VAL	0	0.003	-0.011	40.848	0.186	0.186	0.000	0.000	0.000	0.000
146	A	340	ASN	0	-0.010	0.003	42.576	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	341	VAL	0	0.036	0.011	42.371	0.173	0.173	0.000	0.000	0.000	0.000
148	A	342	ASP	-1	-0.893	-0.937	42.517	6.739	6.739	0.000	0.000	0.000	0.000
149	A	343	ALA	0	0.044	0.033	44.010	0.119	0.119	0.000	0.000	0.000	0.000
150	A	344	GLY	0	-0.019	-0.029	44.994	0.045	0.045	0.000	0.000	0.000	0.000
151	A	345	ASN	0	-0.037	-0.044	45.717	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	346	ARG	1	0.980	1.029	43.541	-6.626	-6.626	0.000	0.000	0.000	0.000
153	A	1032	MET	0	-0.045	-0.035	12.946	-0.800	-0.800	0.000	0.000	0.000	0.000
154	A	1033	SER	0	-0.046	-0.006	15.164	-0.756	-0.756	0.000	0.000	0.000	0.000
155	A	1034	PRO	0	-0.025	-0.021	18.871	0.300	0.300	0.000	0.000	0.000	0.000
156	A	1035	LEU	0	0.018	0.018	20.645	0.056	0.056	0.000	0.000	0.000	0.000
157	A	1036	PRO	0	0.022	0.046	22.642	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	1037	THR	0	0.008	-0.026	26.195	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	1038	VAL	0	-0.024	-0.023	28.755	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	1039	GLU	-1	-0.976	-0.961	31.383	8.650	8.650	0.000	0.000	0.000	0.000
161	A	1040	ASN	0	-0.015	0.004	32.323	-0.113	-0.113	0.000	0.000	0.000	0.000
162	A	1041	GLN	0	-0.023	0.005	34.836	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	1042	PHE	0	-0.032	-0.030	32.670	-0.138	-0.138	0.000	0.000	0.000	0.000
164	A	1043	THR	0	0.031	0.004	34.141	0.166	0.166	0.000	0.000	0.000	0.000
165	A	1044	PRO	0	-0.053	-0.002	30.546	-0.227	-0.227	0.000	0.000	0.000	0.000
166	A	1045	THR	0	-0.012	-0.023	32.062	0.170	0.170	0.000	0.000	0.000	0.000
167	A	1046	THR	0	0.043	0.014	28.308	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	1047	ALA	0	-0.038	0.000	31.149	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	1048	TRP	0	-0.031	-0.012	28.599	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	1049	SER	0	-0.007	-0.029	26.708	0.346	0.346	0.000	0.000	0.000	0.000
171	A	1050	THR	0	-0.074	-0.064	27.481	-0.313	-0.313	0.000	0.000	0.000	0.000
172	A	1051	SER	0	0.008	0.010	23.137	0.319	0.319	0.000	0.000	0.000	0.000
173	A	1052	VAL	0	0.020	-0.005	22.926	-0.649	-0.649	0.000	0.000	0.000	0.000
174	A	1053	GLY	0	-0.003	0.003	21.516	0.511	0.511	0.000	0.000	0.000	0.000
175	A	1054	SER	0	-0.041	-0.035	15.576	0.173	0.173	0.000	0.000	0.000	0.000
176	A	1055	GLY	0	0.060	0.056	15.995	1.125	1.125	0.000	0.000	0.000	0.000
177	A	1056	ILE	0	-0.062	-0.020	13.219	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	1057	GLY	0	0.033	0.023	11.649	1.537	1.537	0.000	0.000	0.000	0.000
179	A	1058	ASN	0	-0.058	-0.064	7.086	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	1059	PHE	0	-0.031	0.003	9.080	1.489	1.489	0.000	0.000	0.000	0.000
181	A	1060	TYR	0	0.056	0.012	9.857	-1.754	-1.754	0.000	0.000	0.000	0.000
182	A	1061	SER	0	-0.014	-0.004	11.811	-1.396	-1.396	0.000	0.000	0.000	0.000
183	A	1062	ASN	0	-0.012	-0.009	15.281	0.076	0.076	0.000	0.000	0.000	0.000
184	A	1063	LEU	0	-0.059	-0.007	18.735	-0.686	-0.686	0.000	0.000	0.000	0.000
185	A	1064	HIS	1	0.868	0.936	20.360	-12.587	-12.587	0.000	0.000	0.000	0.000
186	A	1065	PRO	0	0.025	0.006	23.084	-0.390	-0.390	0.000	0.000	0.000	0.000
187	A	1066	ALA	0	0.028	0.025	26.443	0.019	0.019	0.000	0.000	0.000	0.000
188	A	1067	LEU	0	0.005	0.007	29.684	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	1068	ALA	0	0.009	0.003	33.243	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	1069	ASP	-1	-0.933	-0.955	36.506	7.815	7.815	0.000	0.000	0.000	0.000
191	A	1070	ASN	0	-0.033	-0.033	37.986	-0.233	-0.233	0.000	0.000	0.000	0.000
192	A	1071	VAL	0	-0.020	0.003	34.134	0.006	0.006	0.000	0.000	0.000	0.000
193	A	1072	VAL	0	-0.004	-0.020	29.102	0.109	0.109	0.000	0.000	0.000	0.000
194	A	1073	TYR	0	0.028	0.008	29.780	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	1074	ALA	0	0.002	0.010	24.526	0.256	0.256	0.000	0.000	0.000	0.000
196	A	1075	ALA	0	0.011	-0.009	23.318	-0.425	-0.425	0.000	0.000	0.000	0.000
197	A	1076	ASP	-1	-0.840	-0.928	18.589	16.954	16.954	0.000	0.000	0.000	0.000
198	A	1077	ARG	1	0.831	0.910	12.715	-21.631	-21.631	0.000	0.000	0.000	0.000
199	A	1078	ALA	0	-0.007	-0.008	18.144	-0.182	-0.182	0.000	0.000	0.000	0.000
200	A	1079	GLY	0	0.047	0.003	19.673	-0.462	-0.462	0.000	0.000	0.000	0.000
201	A	1080	LEU	0	-0.071	-0.019	22.940	-0.584	-0.584	0.000	0.000	0.000	0.000
202	A	1081	VAL	0	0.029	0.017	24.404	0.388	0.388	0.000	0.000	0.000	0.000
203	A	1082	LYS	1	0.858	0.913	26.601	-11.649	-11.649	0.000	0.000	0.000	0.000
204	A	1083	ALA	0	0.042	0.028	29.157	0.145	0.145	0.000	0.000	0.000	0.000
205	A	1084	LEU	0	-0.029	-0.028	28.552	-0.188	-0.188	0.000	0.000	0.000	0.000
206	A	1085	ASN	0	0.013	0.026	33.005	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	1086	ALA	0	0.101	0.061	34.261	0.189	0.189	0.000	0.000	0.000	0.000
208	A	1087	ASP	-1	-0.930	-0.955	35.278	8.370	8.370	0.000	0.000	0.000	0.000
209	A	1088	ASP	-1	-0.984	-0.997	36.886	8.085	8.085	0.000	0.000	0.000	0.000
210	A	1089	GLY	0	0.037	0.014	33.016	0.098	0.098	0.000	0.000	0.000	0.000
211	A	1090	LYS	1	0.916	0.990	32.356	-7.904	-7.904	0.000	0.000	0.000	0.000
212	A	1091	GLU	-1	-0.833	-0.906	30.566	10.237	10.237	0.000	0.000	0.000	0.000
213	A	1092	ILE	0	-0.031	-0.006	33.854	-0.306	-0.306	0.000	0.000	0.000	0.000
214	A	1093	TRP	0	-0.034	-0.021	31.006	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	1094	SER	0	-0.030	-0.032	30.015	0.322	0.322	0.000	0.000	0.000	0.000
216	A	1095	VAL	0	-0.001	0.016	29.539	-0.259	-0.259	0.000	0.000	0.000	0.000
217	A	1096	SER	0	-0.008	-0.004	26.493	0.591	0.591	0.000	0.000	0.000	0.000
218	A	1097	LEU	0	-0.014	0.001	25.609	-0.417	-0.417	0.000	0.000	0.000	0.000
219	A	1098	ALA	0	0.011	0.016	23.725	0.169	0.169	0.000	0.000	0.000	0.000
220	A	1107	GLU	-1	-0.924	-0.974	21.599	12.683	12.683	0.000	0.000	0.000	0.000
221	A	1108	PRO	0	-0.007	-0.009	17.639	-0.323	-0.323	0.000	0.000	0.000	0.000
222	A	1109	ALA	0	0.068	0.027	20.101	0.120	0.120	0.000	0.000	0.000	0.000
223	A	1110	LEU	0	-0.027	-0.009	15.172	0.039	0.039	0.000	0.000	0.000	0.000
224	A	1111	LEU	0	-0.044	-0.005	18.019	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	1112	SER	0	0.008	-0.007	15.995	0.567	0.567	0.000	0.000	0.000	0.000
226	A	1113	GLY	0	0.077	0.051	18.308	0.287	0.287	0.000	0.000	0.000	0.000
227	A	1114	GLY	0	-0.010	-0.001	21.429	-0.655	-0.655	0.000	0.000	0.000	0.000
228	A	1115	VAL	0	-0.010	0.014	23.260	0.459	0.459	0.000	0.000	0.000	0.000
229	A	1116	THR	0	-0.103	-0.117	26.259	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	1117	VAL	0	0.015	-0.006	29.317	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	1118	SER	0	-0.029	-0.015	32.845	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	1119	GLY	0	0.057	0.029	36.076	0.027	0.027	0.000	0.000	0.000	0.000
233	A	1120	GLY	0	0.013	0.017	38.335	-0.095	-0.095	0.000	0.000	0.000	0.000
234	A	1121	HIS	1	0.817	0.912	34.442	-8.477	-8.477	0.000	0.000	0.000	0.000
235	A	1122	VAL	0	0.051	0.016	29.317	0.068	0.068	0.000	0.000	0.000	0.000
236	A	1123	TYR	0	-0.016	0.001	29.449	0.062	0.062	0.000	0.000	0.000	0.000
237	A	1124	ILE	0	0.015	0.001	23.591	0.288	0.288	0.000	0.000	0.000	0.000
238	A	1125	GLY	0	0.000	0.002	23.690	-0.411	-0.411	0.000	0.000	0.000	0.000
239	A	1126	SER	0	0.024	-0.002	20.384	0.474	0.474	0.000	0.000	0.000	0.000
240	A	1127	GLU	-1	-0.817	-0.921	14.105	19.986	19.986	0.000	0.000	0.000	0.000
241	A	1128	LYS	1	0.889	0.936	18.237	-14.643	-14.643	0.000	0.000	0.000	0.000
242	A	1129	ALA	0	-0.057	-0.018	20.485	-0.607	-0.607	0.000	0.000	0.000	0.000
243	A	1130	GLN	0	0.000	-0.008	22.888	-0.860	-0.860	0.000	0.000	0.000	0.000
244	A	1131	VAL	0	-0.004	-0.002	24.662	0.466	0.466	0.000	0.000	0.000	0.000
245	A	1132	TYR	0	0.014	0.006	24.809	-0.339	-0.339	0.000	0.000	0.000	0.000
246	A	1133	ALA	0	0.020	0.020	29.150	0.127	0.127	0.000	0.000	0.000	0.000
247	A	1134	LEU	0	-0.004	0.007	29.871	-0.198	-0.198	0.000	0.000	0.000	0.000
248	A	1135	ASN	0	-0.017	-0.015	33.494	-0.213	-0.213	0.000	0.000	0.000	0.000
249	A	1136	THR	0	0.018	0.010	35.496	0.111	0.111	0.000	0.000	0.000	0.000
250	A	1137	SER	0	-0.027	-0.004	36.723	0.078	0.078	0.000	0.000	0.000	0.000
251	A	1138	ASP	-1	-0.765	-0.809	38.377	8.119	8.119	0.000	0.000	0.000	0.000
252	A	1139	GLY	0	0.005	0.011	34.288	0.148	0.148	0.000	0.000	0.000	0.000
253	A	1140	THR	0	-0.149	-0.156	33.555	0.220	0.220	0.000	0.000	0.000	0.000
254	A	1141	VAL	0	-0.017	-0.023	31.899	-0.058	-0.058	0.000	0.000	0.000	0.000
255	A	1142	ALA	0	-0.027	-0.007	34.245	-0.220	-0.220	0.000	0.000	0.000	0.000
256	A	1143	TRP	0	-0.042	-0.027	31.193	-0.078	-0.078	0.000	0.000	0.000	0.000
257	A	1144	GLN	0	0.008	-0.005	29.222	0.136	0.136	0.000	0.000	0.000	0.000
258	A	1145	THR	0	-0.080	-0.098	30.038	-0.296	-0.296	0.000	0.000	0.000	0.000
259	A	1146	LYS	1	0.945	0.984	25.731	-10.879	-10.879	0.000	0.000	0.000	0.000
260	A	1147	VAL	0	-0.026	0.001	24.614	-0.315	-0.315	0.000	0.000	0.000	0.000
261	A	1148	ALA	0	0.013	0.001	26.054	0.171	0.171	0.000	0.000	0.000	0.000
262	A	1149	GLY	0	0.011	0.006	22.229	0.140	0.140	0.000	0.000	0.000	0.000
263	A	1150	GLU	-1	-0.827	-0.865	15.671	17.706	17.706	0.000	0.000	0.000	0.000
264	A	1151	ALA	0	0.015	0.012	19.849	-0.097	-0.097	0.000	0.000	0.000	0.000
265	A	1152	LEU	0	0.014	0.013	15.850	0.183	0.183	0.000	0.000	0.000	0.000
266	A	1153	SER	0	0.062	0.041	19.371	0.091	0.091	0.000	0.000	0.000	0.000
267	A	1154	ARG	1	0.975	0.974	22.185	-11.027	-11.027	0.000	0.000	0.000	0.000
268	A	1155	PRO	0	0.003	0.011	24.641	-0.295	-0.295	0.000	0.000	0.000	0.000
269	A	1156	VAL	0	-0.014	0.057	27.758	-0.152	-0.152	0.000	0.000	0.000	0.000
270	A	1157	VAL	0	0.006	0.006	30.773	-0.112	-0.112	0.000	0.000	0.000	0.000
271	A	1158	SER	0	-0.018	-0.014	34.214	-0.209	-0.209	0.000	0.000	0.000	0.000
272	A	1159	ASP	-1	-0.931	-0.970	37.119	7.638	7.638	0.000	0.000	0.000	0.000
273	A	1160	GLY	0	0.004	0.015	39.487	-0.099	-0.099	0.000	0.000	0.000	0.000
274	A	1161	LEU	0	-0.047	-0.030	35.443	0.050	0.050	0.000	0.000	0.000	0.000
275	A	1162	VAL	0	0.037	0.003	30.298	0.151	0.151	0.000	0.000	0.000	0.000
276	A	1163	LEU	0	-0.049	-0.022	30.599	0.053	0.053	0.000	0.000	0.000	0.000
277	A	1164	ILE	0	-0.030	-0.023	24.884	0.320	0.320	0.000	0.000	0.000	0.000
278	A	1165	HIS	0	0.009	-0.007	23.625	-0.308	-0.308	0.000	0.000	0.000	0.000
279	A	1166	THR	0	-0.088	-0.091	22.049	0.323	0.323	0.000	0.000	0.000	0.000
280	A	1167	SER	0	0.101	0.034	17.228	-0.312	-0.312	0.000	0.000	0.000	0.000
281	A	1168	ASN	0	-0.047	-0.008	19.342	0.483	0.483	0.000	0.000	0.000	0.000
282	A	1169	GLY	0	0.068	0.056	21.860	-0.472	-0.472	0.000	0.000	0.000	0.000
283	A	1170	GLN	0	0.025	0.029	23.525	-0.526	-0.526	0.000	0.000	0.000	0.000
284	A	1171	LEU	0	0.012	0.010	26.247	0.239	0.239	0.000	0.000	0.000	0.000
285	A	1172	GLN	0	-0.006	-0.017	28.495	-0.144	-0.144	0.000	0.000	0.000	0.000
286	A	1173	ALA	0	0.051	0.042	30.661	0.147	0.147	0.000	0.000	0.000	0.000
287	A	1174	LEU	0	-0.006	-0.007	30.337	-0.073	-0.073	0.000	0.000	0.000	0.000
288	A	1175	ASN	0	0.001	0.015	34.731	0.034	0.034	0.000	0.000	0.000	0.000
289	A	1176	GLU	-1	-0.842	-0.930	36.231	8.336	8.336	0.000	0.000	0.000	0.000
290	A	1177	ALA	0	-0.052	-0.024	37.186	0.103	0.103	0.000	0.000	0.000	0.000
291	A	1178	ASP	-1	-0.878	-0.944	38.506	7.897	7.897	0.000	0.000	0.000	0.000
292	A	1179	GLY	0	0.070	0.043	34.500	0.114	0.114	0.000	0.000	0.000	0.000
293	A	1180	ALA	0	-0.006	0.062	34.238	0.247	0.247	0.000	0.000	0.000	0.000
294	A	1181	VAL	0	-0.034	-0.028	32.340	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	1182	LYS	1	0.827	0.916	35.064	-7.829	-7.829	0.000	0.000	0.000	0.000
296	A	1183	TRP	0	0.000	-0.007	32.523	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	1184	THR	0	-0.058	-0.061	30.486	0.313	0.313	0.000	0.000	0.000	0.000
298	A	1185	VAL	0	0.005	0.011	31.090	-0.217	-0.217	0.000	0.000	0.000	0.000
299	A	1186	ASN	0	-0.078	-0.032	25.993	0.106	0.106	0.000	0.000	0.000	0.000
300	A	1187	LEU	0	0.000	-0.015	25.697	-0.299	-0.299	0.000	0.000	0.000	0.000
301	A	1188	ASP	-1	-0.947	-0.963	24.103	11.107	11.107	0.000	0.000	0.000	0.000
302	A	1189	MET	0	-0.028	-0.008	16.972	0.293	0.293	0.000	0.000	0.000	0.000
303	A	1190	PRO	0	-0.052	-0.010	17.185	-0.265	-0.265	0.000	0.000	0.000	0.000
304	A	1191	SER	0	-0.031	-0.041	15.658	0.279	0.279	0.000	0.000	0.000	0.000
305	A	1192	LEU	0	-0.063	-0.033	9.476	0.800	0.800	0.000	0.000	0.000	0.000
306	A	1193	SER	0	-0.018	-0.002	12.864	-0.679	-0.679	0.000	0.000	0.000	0.000
307	A	1194	LEU	0	-0.004	0.040	12.897	1.132	1.132	0.000	0.000	0.000	0.000
308	A	1195	ARG	1	0.899	0.902	11.200	-19.296	-19.296	0.000	0.000	0.000	0.000
309	A	1196	GLY	0	-0.010	0.019	14.183	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	1197	GLU	-1	-0.824	-0.956	17.712	15.320	15.320	0.000	0.000	0.000	0.000
311	A	1198	SER	0	-0.022	0.012	20.541	-0.425	-0.425	0.000	0.000	0.000	0.000
312	A	1199	ALA	0	0.027	0.006	23.500	-0.256	-0.256	0.000	0.000	0.000	0.000
313	A	1200	PRO	0	-0.039	-0.019	26.065	-0.149	-0.149	0.000	0.000	0.000	0.000
314	A	1201	THR	0	0.005	-0.024	29.650	0.033	0.033	0.000	0.000	0.000	0.000
315	A	1202	THR	0	-0.035	-0.018	32.682	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	1203	ALA	0	-0.028	-0.017	36.135	-0.069	-0.069	0.000	0.000	0.000	0.000
317	A	1204	PHE	0	-0.026	-0.016	38.954	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	1205	GLY	0	0.056	0.029	40.385	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	1206	ALA	0	-0.025	-0.025	37.641	-0.088	-0.088	0.000	0.000	0.000	0.000
320	A	1207	ALA	0	0.039	0.025	32.940	0.083	0.083	0.000	0.000	0.000	0.000
321	A	1208	VAL	0	-0.053	-0.021	31.936	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	1209	VAL	0	0.021	0.009	26.737	0.184	0.184	0.000	0.000	0.000	0.000
323	A	1210	GLY	0	0.058	0.020	25.954	-0.297	-0.297	0.000	0.000	0.000	0.000
324	A	1211	GLY	0	0.007	0.007	22.054	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	1212	ASP	-1	-0.733	-0.927	18.388	14.149	14.149	0.000	0.000	0.000	0.000
326	A	1213	ASN	0	-0.043	-0.035	21.453	-0.080	-0.080	0.000	0.000	0.000	0.000
327	A	1214	GLY	0	0.060	0.073	21.773	0.334	0.334	0.000	0.000	0.000	0.000
328	A	1215	ARG	1	0.855	0.919	23.296	-10.589	-10.589	0.000	0.000	0.000	0.000
329	A	1216	VAL	0	0.050	0.052	26.967	0.078	0.078	0.000	0.000	0.000	0.000
330	A	1217	SER	0	0.017	-0.015	28.710	-0.335	-0.335	0.000	0.000	0.000	0.000
331	A	1218	ALA	0	0.016	0.022	31.136	0.134	0.134	0.000	0.000	0.000	0.000
332	A	1219	VAL	0	-0.001	-0.006	32.993	-0.216	-0.216	0.000	0.000	0.000	0.000
333	A	1220	LEU	0	0.002	-0.012	35.806	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	1221	MET	0	0.030	0.033	36.403	0.135	0.135	0.000	0.000	0.000	0.000
335	A	1222	GLU	-1	-0.824	-0.889	38.693	7.663	7.663	0.000	0.000	0.000	0.000
336	A	1223	GLN	0	-0.082	-0.048	39.445	-0.194	-0.194	0.000	0.000	0.000	0.000
337	A	1224	GLY	0	0.043	0.037	35.965	0.088	0.088	0.000	0.000	0.000	0.000
338	A	1225	GLN	0	-0.012	-0.015	36.566	0.195	0.195	0.000	0.000	0.000	0.000
339	A	1226	MET	0	-0.018	-0.006	33.318	0.106	0.106	0.000	0.000	0.000	0.000
340	A	1227	ILE	0	-0.034	-0.005	36.436	-0.269	-0.269	0.000	0.000	0.000	0.000
341	A	1228	TRP	0	-0.058	-0.039	32.924	0.005	0.005	0.000	0.000	0.000	0.000
342	A	1229	GLN	0	-0.010	-0.027	29.283	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	1230	GLN	0	-0.081	-0.034	31.979	-0.124	-0.124	0.000	0.000	0.000	0.000
344	A	1231	ARG	1	0.898	0.934	24.571	-10.479	-10.479	0.000	0.000	0.000	0.000
345	A	1232	ILE	0	0.014	0.015	25.415	-0.355	-0.355	0.000	0.000	0.000	0.000
346	A	1233	SER	0	-0.050	-0.015	23.788	0.010	0.010	0.000	0.000	0.000	0.000
347	A	1245	SER	0	-0.074	-0.061	13.883	0.483	0.483	0.000	0.000	0.000	0.000
348	A	1246	ASP	-1	-0.870	-0.931	16.323	13.429	13.429	0.000	0.000	0.000	0.000
349	A	1247	VAL	0	-0.071	-0.013	16.483	-0.483	-0.483	0.000	0.000	0.000	0.000
350	A	1248	ASP	-1	-0.800	-0.910	19.330	11.820	11.820	0.000	0.000	0.000	0.000
351	A	1249	THR	0	-0.089	-0.054	20.921	0.805	0.805	0.000	0.000	0.000	0.000
352	A	1250	THR	0	0.023	0.004	23.280	-0.328	-0.328	0.000	0.000	0.000	0.000
353	A	1251	PRO	0	-0.002	0.017	26.334	-0.154	-0.154	0.000	0.000	0.000	0.000
354	A	1252	VAL	0	0.050	0.074	29.700	-0.112	-0.112	0.000	0.000	0.000	0.000
355	A	1253	VAL	0	-0.015	-0.024	32.244	-0.143	-0.143	0.000	0.000	0.000	0.000
356	A	1254	VAL	0	-0.008	0.002	35.863	-0.160	-0.160	0.000	0.000	0.000	0.000
357	A	1255	ASN	0	0.039	-0.007	38.587	0.022	0.022	0.000	0.000	0.000	0.000
358	A	1256	GLY	0	-0.024	0.005	40.090	-0.209	-0.209	0.000	0.000	0.000	0.000
359	A	1257	VAL	0	-0.008	-0.016	37.906	-0.050	-0.050	0.000	0.000	0.000	0.000
360	A	1258	VAL	0	-0.042	-0.021	32.343	0.089	0.089	0.000	0.000	0.000	0.000
361	A	1259	PHE	0	-0.008	0.010	31.638	-0.072	-0.072	0.000	0.000	0.000	0.000
362	A	1260	ALA	0	0.048	0.026	27.678	0.148	0.148	0.000	0.000	0.000	0.000
363	A	1261	LEU	0	0.006	0.041	23.714	-0.166	-0.166	0.000	0.000	0.000	0.000
364	A	1262	ALA	0	0.043	0.031	22.004	0.107	0.107	0.000	0.000	0.000	0.000
365	A	1263	TYR	0	-0.082	-0.017	14.125	0.378	0.378	0.000	0.000	0.000	0.000
366	A	1264	ASN	0	-0.024	-0.019	17.335	-0.138	-0.138	0.000	0.000	0.000	0.000
367	A	1265	GLY	0	-0.033	-0.007	20.413	-0.275	-0.275	0.000	0.000	0.000	0.000
368	A	1266	ASN	0	0.059	-0.002	23.446	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	1267	LEU	0	-0.039	0.009	25.975	0.027	0.027	0.000	0.000	0.000	0.000
370	A	1268	THR	0	-0.041	-0.024	28.179	-0.373	-0.373	0.000	0.000	0.000	0.000
371	A	1269	ALA	0	0.055	0.030	31.060	0.079	0.079	0.000	0.000	0.000	0.000
372	A	1270	LEU	0	-0.037	-0.035	31.614	-0.177	-0.177	0.000	0.000	0.000	0.000
373	A	1271	ASP	-1	-0.781	-0.831	35.878	7.303	7.303	0.000	0.000	0.000	0.000
374	A	1272	LEU	0	0.017	0.036	37.609	0.078	0.078	0.000	0.000	0.000	0.000
375	A	1273	ARG	1	0.955	0.968	38.768	-6.914	-6.914	0.000	0.000	0.000	0.000
376	A	1274	SER	0	-0.079	-0.099	40.798	-0.073	-0.073	0.000	0.000	0.000	0.000
377	A	1275	GLY	0	0.045	0.025	36.504	0.015	0.015	0.000	0.000	0.000	0.000
378	A	1276	GLN	0	-0.051	-0.015	36.008	0.144	0.144	0.000	0.000	0.000	0.000
379	A	1277	ILE	0	0.011	-0.007	32.702	0.130	0.130	0.000	0.000	0.000	0.000
380	A	1278	MET	0	-0.076	-0.018	36.281	-0.233	-0.233	0.000	0.000	0.000	0.000
381	A	1279	TRP	0	-0.003	0.005	32.502	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	1280	LYS	1	0.966	0.974	31.132	-9.028	-9.028	0.000	0.000	0.000	0.000
383	A	1281	ARG	1	0.897	0.975	29.288	-9.777	-9.777	0.000	0.000	0.000	0.000
384	A	1282	GLU	-1	-0.960	-0.994	26.486	10.408	10.408	0.000	0.000	0.000	0.000
385	A	1283	LEU	0	-0.034	-0.011	24.416	0.138	0.138	0.000	0.000	0.000	0.000
386	A	1284	GLY	0	0.034	-0.041	22.789	-0.425	-0.425	0.000	0.000	0.000	0.000
387	A	1285	SER	0	0.038	-0.005	18.158	0.765	0.765	0.000	0.000	0.000	0.000
388	A	1286	VAL	0	0.007	0.010	15.761	-0.651	-0.651	0.000	0.000	0.000	0.000
389	A	1287	ASN	0	-0.011	-0.012	18.242	0.034	0.034	0.000	0.000	0.000	0.000
390	A	1288	ASP	-1	-0.865	-0.927	20.657	12.775	12.775	0.000	0.000	0.000	0.000
391	A	1289	PHE	0	-0.029	-0.031	24.269	0.027	0.027	0.000	0.000	0.000	0.000
392	A	1290	ILE	0	-0.003	0.019	27.290	-0.336	-0.336	0.000	0.000	0.000	0.000
393	A	1291	VAL	0	-0.015	-0.020	30.687	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	1292	ASP	-1	-0.894	-0.941	34.037	8.398	8.398	0.000	0.000	0.000	0.000
395	A	1293	GLY	0	-0.020	-0.013	36.429	-0.018	-0.018	0.000	0.000	0.000	0.000
396	A	1294	ASN	0	-0.015	-0.021	39.089	0.106	0.106	0.000	0.000	0.000	0.000
397	A	1295	ARG	1	0.861	0.913	35.893	-8.570	-8.570	0.000	0.000	0.000	0.000
398	A	1296	ILE	0	0.024	0.025	30.280	0.020	0.020	0.000	0.000	0.000	0.000
399	A	1297	TYR	0	-0.037	-0.017	30.216	0.011	0.011	0.000	0.000	0.000	0.000
400	A	1298	LEU	0	0.017	0.007	25.304	0.125	0.125	0.000	0.000	0.000	0.000
401	A	1299	VAL	0	0.023	0.002	20.662	-0.212	-0.212	0.000	0.000	0.000	0.000
402	A	1300	ASP	-1	-0.880	-0.948	21.786	14.186	14.186	0.000	0.000	0.000	0.000
403	A	1301	GLN	0	0.002	0.005	17.282	0.278	0.278	0.000	0.000	0.000	0.000
404	A	1302	ASN	0	-0.057	-0.023	16.906	1.655	1.655	0.000	0.000	0.000	0.000
405	A	1303	ASP	-1	-0.772	-0.846	16.683	19.062	19.062	0.000	0.000	0.000	0.000
406	A	1304	ARG	1	0.910	0.971	19.812	-13.881	-13.881	0.000	0.000	0.000	0.000
407	A	1305	VAL	0	0.030	0.021	23.268	0.018	0.018	0.000	0.000	0.000	0.000
408	A	1306	MET	0	-0.030	-0.017	26.225	-0.191	-0.191	0.000	0.000	0.000	0.000
409	A	1307	ALA	0	0.029	0.044	29.310	0.031	0.031	0.000	0.000	0.000	0.000
410	A	1308	LEU	0	-0.020	-0.012	30.056	-0.213	-0.213	0.000	0.000	0.000	0.000
411	A	1309	THR	0	-0.107	-0.134	33.982	0.048	0.048	0.000	0.000	0.000	0.000
412	A	1310	ILE	0	0.030	0.010	35.897	0.142	0.142	0.000	0.000	0.000	0.000
413	A	1311	ASP	-1	-0.823	-0.850	37.684	7.989	7.989	0.000	0.000	0.000	0.000
414	A	1312	GLY	0	0.044	0.040	37.929	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	1313	GLY	0	0.007	-0.011	33.913	0.178	0.178	0.000	0.000	0.000	0.000
416	A	1314	VAL	0	-0.018	-0.004	34.152	0.156	0.156	0.000	0.000	0.000	0.000
417	A	1315	THR	0	-0.053	-0.042	31.726	0.019	0.019	0.000	0.000	0.000	0.000
418	A	1316	LEU	0	-0.063	-0.019	34.558	-0.266	-0.266	0.000	0.000	0.000	0.000
419	A	1317	TRP	0	-0.010	0.009	29.540	0.009	0.009	0.000	0.000	0.000	0.000
420	A	1318	THR	0	-0.029	-0.043	27.928	0.181	0.181	0.000	0.000	0.000	0.000
421	A	1319	GLN	0	0.016	0.045	26.347	0.032	0.032	0.000	0.000	0.000	0.000
422	A	1320	SER	0	-0.018	-0.047	24.463	0.387	0.387	0.000	0.000	0.000	0.000
423	A	1321	ASP	-1	-0.918	-0.968	23.840	12.926	12.926	0.000	0.000	0.000	0.000
424	A	1322	LEU	0	-0.046	-0.012	21.061	0.281	0.281	0.000	0.000	0.000	0.000
425	A	1323	LEU	0	-0.009	-0.003	19.393	0.494	0.494	0.000	0.000	0.000	0.000
426	A	1324	HIS	0	0.006	-0.037	14.670	0.699	0.699	0.000	0.000	0.000	0.000
427	A	1325	ARG	1	0.921	0.966	14.444	-15.694	-15.694	0.000	0.000	0.000	0.000
428	A	1326	LEU	0	-0.068	-0.028	10.372	0.606	0.606	0.000	0.000	0.000	0.000
429	A	1327	LEU	0	-0.021	-0.015	14.750	-0.279	-0.279	0.000	0.000	0.000	0.000
430	A	1328	THR	0	-0.021	-0.015	17.955	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	1329	SER	0	0.052	0.015	19.868	0.019	0.019	0.000	0.000	0.000	0.000
432	A	1330	PRO	0	-0.018	-0.007	22.787	-0.160	-0.160	0.000	0.000	0.000	0.000
433	A	1331	VAL	0	0.027	0.014	26.087	-0.334	-0.334	0.000	0.000	0.000	0.000
434	A	1332	LEU	0	-0.008	-0.011	29.101	0.033	0.033	0.000	0.000	0.000	0.000
435	A	1333	TYR	0	-0.018	-0.012	32.058	-0.089	-0.089	0.000	0.000	0.000	0.000
436	A	1334	ASN	0	-0.018	-0.025	33.786	-0.059	-0.059	0.000	0.000	0.000	0.000
437	A	1335	GLY	0	0.014	0.013	36.920	-0.100	-0.100	0.000	0.000	0.000	0.000
438	A	1336	ASN	0	-0.025	-0.013	33.320	0.011	0.011	0.000	0.000	0.000	0.000
439	A	1337	LEU	0	0.048	0.040	27.769	0.010	0.010	0.000	0.000	0.000	0.000
440	A	1338	VAL	0	-0.032	-0.003	26.852	0.107	0.107	0.000	0.000	0.000	0.000
441	A	1339	VAL	0	0.045	0.032	22.792	0.029	0.029	0.000	0.000	0.000	0.000
442	A	1340	GLY	0	0.022	0.004	21.294	-0.280	-0.280	0.000	0.000	0.000	0.000
443	A	1341	ASP	-1	-0.736	-0.852	17.284	16.968	16.968	0.000	0.000	0.000	0.000
444	A	1342	SER	0	-0.007	-0.003	12.612	0.053	0.053	0.000	0.000	0.000	0.000
445	A	1343	GLU	-1	-0.902	-0.953	14.299	21.160	21.160	0.000	0.000	0.000	0.000
446	A	1344	GLY	0	-0.076	-0.045	16.457	-0.762	-0.762	0.000	0.000	0.000	0.000
447	A	1345	TYR	0	-0.054	-0.045	19.305	-1.298	-1.298	0.000	0.000	0.000	0.000
448	A	1346	LEU	0	0.017	0.020	21.598	0.433	0.433	0.000	0.000	0.000	0.000
449	A	1347	HIS	0	-0.074	-0.061	21.299	-1.127	-1.127	0.000	0.000	0.000	0.000
450	A	1348	TRP	0	-0.017	-0.029	26.081	-0.348	-0.348	0.000	0.000	0.000	0.000
451	A	1349	ILE	0	0.006	0.000	26.389	-0.210	-0.210	0.000	0.000	0.000	0.000
452	A	1350	ASN	0	-0.021	-0.018	30.696	-0.171	-0.171	0.000	0.000	0.000	0.000
453	A	1351	VAL	0	0.078	0.027	33.397	0.166	0.166	0.000	0.000	0.000	0.000
454	A	1352	GLU	-1	-0.974	-0.981	35.186	7.726	7.726	0.000	0.000	0.000	0.000
455	A	1353	ASP	-1	-0.836	-0.887	35.001	8.976	8.976	0.000	0.000	0.000	0.000
456	A	1354	GLY	0	0.102	0.030	32.076	0.077	0.077	0.000	0.000	0.000	0.000
457	A	1355	ARG	1	0.827	0.894	30.824	-8.304	-8.304	0.000	0.000	0.000	0.000
458	A	1356	PHE	0	0.011	-0.012	25.874	-0.094	-0.094	0.000	0.000	0.000	0.000
459	A	1357	VAL	0	-0.027	-0.006	31.080	-0.237	-0.237	0.000	0.000	0.000	0.000
460	A	1358	ALA	0	-0.022	-0.045	31.505	-0.201	-0.201	0.000	0.000	0.000	0.000
461	A	1359	GLN	0	-0.019	-0.004	26.005	0.256	0.256	0.000	0.000	0.000	0.000
462	A	1360	GLN	0	0.014	0.033	26.163	-0.530	-0.530	0.000	0.000	0.000	0.000
463	A	1361	LYS	1	0.968	0.986	20.419	-14.776	-14.776	0.000	0.000	0.000	0.000
464	A	1362	VAL	0	-0.052	-0.012	22.639	-0.505	-0.505	0.000	0.000	0.000	0.000
465	A	1363	ASP	-1	-0.714	-0.755	19.410	15.793	15.793	0.000	0.000	0.000	0.000
466	A	1364	SER	0	-0.056	-0.048	18.296	0.372	0.372	0.000	0.000	0.000	0.000
467	A	1365	SER	0	-0.069	-0.063	15.163	1.123	1.123	0.000	0.000	0.000	0.000
468	A	1366	GLY	0	0.041	0.027	14.024	2.029	2.029	0.000	0.000	0.000	0.000
469	A	1367	PHE	0	-0.053	-0.038	15.905	-0.695	-0.695	0.000	0.000	0.000	0.000
470	A	1368	GLN	0	-0.002	-0.017	13.380	2.380	2.380	0.000	0.000	0.000	0.000
471	A	1369	THR	0	-0.013	0.002	16.164	-0.255	-0.255	0.000	0.000	0.000	0.000
472	A	1370	GLU	-1	-0.912	-0.962	19.255	12.934	12.934	0.000	0.000	0.000	0.000
473	A	1371	PRO	0	-0.025	-0.002	22.673	-0.137	-0.137	0.000	0.000	0.000	0.000
474	A	1372	VAL	0	-0.007	-0.008	25.070	-0.303	-0.303	0.000	0.000	0.000	0.000
475	A	1373	ALA	0	-0.006	-0.012	28.263	-0.151	-0.151	0.000	0.000	0.000	0.000
476	A	1374	ALA	0	0.005	-0.004	31.621	-0.139	-0.139	0.000	0.000	0.000	0.000
477	A	1375	ASP	-1	-0.860	-0.911	34.791	8.530	8.530	0.000	0.000	0.000	0.000
478	A	1376	GLY	0	-0.036	-0.017	37.714	-0.105	-0.105	0.000	0.000	0.000	0.000
479	A	1377	LYS	1	0.850	0.903	34.022	-8.984	-8.984	0.000	0.000	0.000	0.000
480	A	1378	LEU	0	0.018	0.011	28.584	0.087	0.087	0.000	0.000	0.000	0.000
481	A	1379	LEU	0	-0.020	-0.035	28.220	-0.084	-0.084	0.000	0.000	0.000	0.000
482	A	1380	ILE	0	0.007	0.022	21.667	0.075	0.075	0.000	0.000	0.000	0.000
483	A	1381	GLN	0	0.001	0.004	19.230	-1.055	-1.055	0.000	0.000	0.000	0.000
484	A	1382	ALA	0	0.013	0.011	18.344	0.483	0.483	0.000	0.000	0.000	0.000
485	A	1383	LYS	1	0.886	0.955	10.345	-28.643	-28.643	0.000	0.000	0.000	0.000
486	A	1384	ASP	-1	-0.780	-0.860	15.258	16.641	16.641	0.000	0.000	0.000	0.000
487	A	1385	GLY	0	0.016	0.014	16.860	-0.349	-0.349	0.000	0.000	0.000	0.000
488	A	1386	THR	0	-0.119	-0.094	19.556	-1.135	-1.135	0.000	0.000	0.000	0.000
489	A	1387	VAL	0	-0.037	-0.017	22.235	0.312	0.312	0.000	0.000	0.000	0.000
490	A	1388	TYR	0	-0.048	-0.096	22.454	-0.817	-0.817	0.000	0.000	0.000	0.000
491	A	1389	SER	0	0.006	0.019	27.013	-0.142	-0.142	0.000	0.000	0.000	0.000
492	A	1390	ILE	0	-0.044	-0.017	27.255	-0.189	-0.189	0.000	0.000	0.000	0.000
493	A	1391	THR	0	0.005	0.004	31.203	-0.310	-0.310	0.000	0.000	0.000	0.000
494	A	1392	ARG	1	0.873	0.949	34.787	-8.862	-8.862	0.000	0.000	0.000	0.000

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