FMO DATABASE

FMODB ID: G64G1

Calculation Name: 5EUT-A-Xray372

Preferred Name: Lysozyme

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5EUT

Chain ID: A

ChEMBL ID: CHEMBL5206

UniProt ID: P00720

Base Structure: X-ray

Registration Date: 2023-06-26

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	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9218591.010303
FMO2-HF: Nuclear repulsion	9026014.161503
FMO2-HF: Total energy	-192576.848799
FMO2-MP2: Total energy	-193149.376746

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:101:ARG)

Summations of interaction energy for fragment #1(A:101:ARG)

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.
11.3	15.256	6.605	-3.607	-6.955	-0.035

Interaction energy analysis for fragmet #1(A:101:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.937

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	103	GLU	-1	-0.904	-0.949	3.805	-29.410	-27.236	-0.028	-0.877	-1.269	-0.001
4	A	104	PHE	0	-0.068	-0.045	6.287	-2.680	-2.680	0.000	0.000	0.000	0.000
5	A	105	PRO	0	0.048	0.033	9.122	2.063	2.063	0.000	0.000	0.000	0.000
6	A	106	GLU	-1	-0.816	-0.908	11.732	-23.499	-23.499	0.000	0.000	0.000	0.000
7	A	107	ASP	-1	-0.815	-0.907	13.471	-17.289	-17.289	0.000	0.000	0.000	0.000
8	A	108	PRO	0	0.060	0.025	13.550	-0.697	-0.697	0.000	0.000	0.000	0.000
9	A	109	GLU	-1	-0.936	-0.964	14.615	-15.618	-15.618	0.000	0.000	0.000	0.000
10	A	110	PHE	0	0.033	0.008	10.743	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	111	GLU	-1	-0.813	-0.905	8.654	-25.911	-25.911	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.013	0.012	11.045	-0.253	-0.253	0.000	0.000	0.000	0.000
13	A	113	VAL	0	0.018	0.006	13.644	0.382	0.382	0.000	0.000	0.000	0.000
14	A	114	VAL	0	-0.029	-0.014	8.021	0.009	0.009	0.000	0.000	0.000	0.000
15	A	115	ARG	1	0.787	0.873	5.620	26.685	26.685	0.000	0.000	0.000	0.000
16	A	116	GLN	0	-0.014	-0.014	11.058	1.084	1.084	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.004	0.001	11.735	0.597	0.597	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.834	-0.914	6.517	-25.977	-25.977	0.000	0.000	0.000	0.000
19	A	119	LEU	0	0.011	0.022	11.000	0.800	0.800	0.000	0.000	0.000	0.000
20	A	120	ALA	0	0.000	-0.004	13.823	0.825	0.825	0.000	0.000	0.000	0.000
21	A	121	ILE	0	-0.015	-0.006	11.989	0.621	0.621	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.879	-0.926	12.392	-16.466	-16.466	0.000	0.000	0.000	0.000
23	A	123	ARG	1	0.786	0.891	15.081	14.910	14.910	0.000	0.000	0.000	0.000
24	A	124	CYS	0	-0.073	-0.041	17.649	0.663	0.663	0.000	0.000	0.000	0.000
25	A	125	ILE	0	-0.016	0.007	18.468	0.637	0.637	0.000	0.000	0.000	0.000
26	A	126	PHE	0	-0.005	-0.013	16.050	-0.648	-0.648	0.000	0.000	0.000	0.000
27	A	127	PRO	0	0.038	0.013	14.572	0.519	0.519	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.881	-0.898	17.915	-11.758	-11.758	0.000	0.000	0.000	0.000
29	A	129	ARG	1	0.866	0.922	20.573	13.476	13.476	0.000	0.000	0.000	0.000
30	A	130	ILE	0	-0.003	0.011	21.508	0.559	0.559	0.000	0.000	0.000	0.000
31	A	131	TYR	0	0.007	-0.013	24.346	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	132	GLN	0	-0.002	0.011	27.148	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	133	GLY	0	0.062	0.054	24.396	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	134	SER	0	-0.029	-0.038	24.867	0.479	0.479	0.000	0.000	0.000	0.000
35	A	135	SER	0	-0.082	-0.060	20.432	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	136	GLY	0	0.039	0.039	18.348	0.416	0.416	0.000	0.000	0.000	0.000
37	A	137	SER	0	-0.018	-0.003	17.438	-0.855	-0.855	0.000	0.000	0.000	0.000
38	A	138	TYR	0	-0.073	-0.074	16.712	0.927	0.927	0.000	0.000	0.000	0.000
39	A	139	PHE	0	0.060	0.027	18.380	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.033	-0.025	14.148	0.087	0.087	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.897	0.939	17.030	12.671	12.671	0.000	0.000	0.000	0.000
42	A	142	ASP	-1	-0.716	-0.842	17.245	-13.483	-13.483	0.000	0.000	0.000	0.000
43	A	143	PRO	0	0.004	-0.014	17.735	0.511	0.511	0.000	0.000	0.000	0.000
44	A	144	GLN	0	-0.050	-0.009	20.301	0.416	0.416	0.000	0.000	0.000	0.000
45	A	145	GLY	0	-0.016	-0.002	22.140	0.445	0.445	0.000	0.000	0.000	0.000
46	A	146	ARG	1	0.845	0.907	22.063	12.013	12.013	0.000	0.000	0.000	0.000
47	A	147	ILE	0	-0.016	-0.014	21.013	-0.580	-0.580	0.000	0.000	0.000	0.000
48	A	148	ILE	0	0.033	0.029	15.900	0.196	0.196	0.000	0.000	0.000	0.000
49	A	149	ALA	0	0.010	-0.005	15.809	-0.394	-0.394	0.000	0.000	0.000	0.000
50	A	150	VAL	0	0.001	0.016	17.734	0.472	0.472	0.000	0.000	0.000	0.000
51	A	151	PHE	0	-0.039	-0.021	9.941	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	152	LYS	1	0.829	0.892	14.116	16.680	16.680	0.000	0.000	0.000	0.000
53	A	153	PRO	0	0.006	0.007	11.802	-1.314	-1.314	0.000	0.000	0.000	0.000
54	A	154	LYS	1	0.866	0.912	9.695	26.156	26.156	0.000	0.000	0.000	0.000
55	A	155	ASN	0	0.006	-0.006	11.859	2.465	2.465	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.746	-0.818	13.934	-16.022	-16.022	0.000	0.000	0.000	0.000
57	A	157	GLU	-1	-0.727	-0.862	14.542	-18.473	-18.473	0.000	0.000	0.000	0.000
58	A	158	PRO	0	-0.014	0.016	17.798	0.280	0.280	0.000	0.000	0.000	0.000
59	A	159	TYR	0	0.017	-0.023	19.187	0.833	0.833	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.022	-0.013	16.959	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	161	HIS	0	0.000	-0.012	16.192	0.933	0.933	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.043	-0.029	14.783	0.587	0.587	0.000	0.000	0.000	0.000
63	A	163	ASN	0	0.018	0.030	18.248	0.782	0.782	0.000	0.000	0.000	0.000
64	A	164	PRO	0	0.068	0.016	20.519	0.520	0.520	0.000	0.000	0.000	0.000
65	A	165	LYS	1	0.943	0.992	23.351	11.769	11.769	0.000	0.000	0.000	0.000
66	A	166	TRP	0	0.045	0.001	23.778	0.474	0.474	0.000	0.000	0.000	0.000
67	A	167	THR	0	0.017	0.009	22.083	0.169	0.169	0.000	0.000	0.000	0.000
68	A	168	LYS	1	0.960	0.985	24.625	10.494	10.494	0.000	0.000	0.000	0.000
69	A	169	TRP	0	-0.026	-0.012	27.146	0.374	0.374	0.000	0.000	0.000	0.000
70	A	170	LEU	0	0.009	0.000	22.047	0.280	0.280	0.000	0.000	0.000	0.000
71	A	171	GLN	0	-0.029	-0.004	26.344	0.189	0.189	0.000	0.000	0.000	0.000
72	A	172	LYS	1	0.931	0.982	28.619	9.286	9.286	0.000	0.000	0.000	0.000
73	A	1001	GLY	0	0.025	0.027	29.350	0.256	0.256	0.000	0.000	0.000	0.000
74	A	1002	THR	0	0.002	-0.040	30.379	0.013	0.013	0.000	0.000	0.000	0.000
75	A	1003	GLY	0	0.030	0.022	33.059	0.159	0.159	0.000	0.000	0.000	0.000
76	A	1004	ASN	0	-0.051	-0.031	29.614	0.335	0.335	0.000	0.000	0.000	0.000
77	A	1005	ILE	0	-0.013	-0.008	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	1006	PHE	0	-0.005	0.006	35.734	0.064	0.064	0.000	0.000	0.000	0.000
79	A	1007	GLU	-1	-0.832	-0.925	34.235	-8.450	-8.450	0.000	0.000	0.000	0.000
80	A	1008	MET	0	-0.085	-0.014	31.355	0.033	0.033	0.000	0.000	0.000	0.000
81	A	1009	LEU	0	0.004	-0.005	34.449	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	1010	ARG	1	0.782	0.863	37.949	7.887	7.887	0.000	0.000	0.000	0.000
83	A	1011	ILE	0	-0.041	-0.009	32.603	0.096	0.096	0.000	0.000	0.000	0.000
84	A	1012	ASP	-1	-0.827	-0.885	35.260	-8.859	-8.859	0.000	0.000	0.000	0.000
85	A	1013	GLU	-1	-0.872	-0.927	37.744	-7.393	-7.393	0.000	0.000	0.000	0.000
86	A	1014	GLY	0	-0.023	0.013	40.434	0.184	0.184	0.000	0.000	0.000	0.000
87	A	1015	LEU	0	-0.001	-0.015	41.998	0.085	0.085	0.000	0.000	0.000	0.000
88	A	1016	ARG	1	0.881	0.951	45.214	6.713	6.713	0.000	0.000	0.000	0.000
89	A	1017	LEU	0	0.024	0.013	48.729	0.016	0.016	0.000	0.000	0.000	0.000
90	A	1018	LYS	1	0.974	0.994	51.948	5.602	5.602	0.000	0.000	0.000	0.000
91	A	1019	ILE	0	-0.052	-0.016	52.865	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	1020	TYR	0	0.003	0.005	46.235	0.069	0.069	0.000	0.000	0.000	0.000
93	A	1021	LYS	1	0.907	0.957	52.166	5.697	5.697	0.000	0.000	0.000	0.000
94	A	1022	ASP	-1	-0.818	-0.915	47.303	-6.524	-6.524	0.000	0.000	0.000	0.000
95	A	1023	THR	0	-0.011	-0.027	44.347	0.039	0.039	0.000	0.000	0.000	0.000
96	A	1024	GLU	-1	-0.909	-0.929	47.147	-6.378	-6.378	0.000	0.000	0.000	0.000
97	A	1025	GLY	0	0.015	0.025	49.594	0.136	0.136	0.000	0.000	0.000	0.000
98	A	1026	TYR	0	-0.101	-0.074	50.585	0.250	0.250	0.000	0.000	0.000	0.000
99	A	1027	TYR	0	-0.046	-0.031	51.953	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	1028	THR	0	-0.001	-0.008	47.946	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	1029	ILE	0	-0.028	-0.023	50.593	0.092	0.092	0.000	0.000	0.000	0.000
102	A	1030	GLY	0	0.041	0.014	49.048	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	1031	ILE	0	-0.010	-0.001	42.703	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	1032	GLY	0	0.047	0.022	44.577	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	1033	HIS	1	0.865	0.951	45.537	6.300	6.300	0.000	0.000	0.000	0.000
106	A	1034	LEU	0	0.013	-0.006	48.765	0.121	0.121	0.000	0.000	0.000	0.000
107	A	1035	LEU	0	-0.066	-0.022	50.851	0.057	0.057	0.000	0.000	0.000	0.000
108	A	1036	THR	0	0.011	-0.010	54.561	0.079	0.079	0.000	0.000	0.000	0.000
109	A	1037	LYS	1	0.982	0.998	52.201	5.913	5.913	0.000	0.000	0.000	0.000
110	A	1038	SER	0	-0.015	-0.007	55.911	0.043	0.043	0.000	0.000	0.000	0.000
111	A	1039	PRO	0	0.087	0.030	58.555	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	1040	SER	0	0.003	0.028	60.247	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	1041	LEU	0	0.061	0.020	58.741	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	1042	ASN	0	0.037	-0.005	60.885	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	1043	ALA	0	0.057	0.059	61.356	0.017	0.017	0.000	0.000	0.000	0.000
116	A	1044	ALA	0	0.007	0.002	57.099	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	1045	LYS	1	0.756	0.883	58.771	5.005	5.005	0.000	0.000	0.000	0.000
118	A	1046	SER	0	-0.029	-0.032	60.840	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1047	GLU	-1	-0.811	-0.890	57.507	-5.377	-5.377	0.000	0.000	0.000	0.000
120	A	1048	LEU	0	-0.029	-0.014	55.550	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	1049	ASP	-1	-0.730	-0.845	58.393	-5.134	-5.134	0.000	0.000	0.000	0.000
122	A	1050	LYS	1	0.796	0.887	59.540	5.311	5.311	0.000	0.000	0.000	0.000
123	A	1051	ALA	0	-0.017	0.006	55.452	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	1052	ILE	0	-0.058	-0.040	54.560	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	1053	GLY	0	0.011	0.016	57.974	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	1054	ARG	1	0.805	0.884	57.842	5.460	5.460	0.000	0.000	0.000	0.000
127	A	1055	ASN	0	0.035	0.007	62.821	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	1056	THR	0	0.005	-0.025	58.585	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1057	ASN	0	-0.008	-0.007	61.005	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1058	GLY	0	-0.008	-0.005	58.854	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	1059	VAL	0	-0.025	-0.015	56.253	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	1060	ILE	0	0.003	-0.001	51.789	0.076	0.076	0.000	0.000	0.000	0.000
133	A	1061	THR	0	0.032	0.004	53.712	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	1062	LYS	1	1.013	0.989	44.172	6.943	6.943	0.000	0.000	0.000	0.000
135	A	1063	ASP	-1	-0.864	-0.937	49.049	-6.341	-6.341	0.000	0.000	0.000	0.000
136	A	1064	GLU	-1	-0.754	-0.843	50.628	-5.647	-5.647	0.000	0.000	0.000	0.000
137	A	1065	ALA	0	-0.007	-0.003	48.664	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	1066	GLU	-1	-0.793	-0.882	44.107	-7.327	-7.327	0.000	0.000	0.000	0.000
139	A	1067	LYS	1	0.900	0.967	47.206	5.666	5.666	0.000	0.000	0.000	0.000
140	A	1068	LEU	0	-0.070	-0.036	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	1069	PHE	0	-0.020	0.007	40.080	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	1070	ASN	0	0.041	0.009	44.492	-0.236	-0.236	0.000	0.000	0.000	0.000
143	A	1071	GLN	0	0.032	0.027	45.701	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	1072	ASP	-1	-0.821	-0.904	46.131	-6.475	-6.475	0.000	0.000	0.000	0.000
145	A	1073	VAL	0	-0.026	-0.010	40.785	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	1074	ASP	-1	-0.899	-0.949	43.258	-6.994	-6.994	0.000	0.000	0.000	0.000
147	A	1075	ALA	0	-0.073	-0.038	45.404	0.011	0.011	0.000	0.000	0.000	0.000
148	A	1076	ALA	0	0.001	0.008	42.167	0.024	0.024	0.000	0.000	0.000	0.000
149	A	1077	VAL	0	0.012	-0.006	40.173	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	1078	ARG	1	0.955	0.964	42.578	6.306	6.306	0.000	0.000	0.000	0.000
151	A	1079	GLY	0	-0.022	-0.012	45.864	0.054	0.054	0.000	0.000	0.000	0.000
152	A	1080	ILE	0	-0.018	-0.015	38.931	0.015	0.015	0.000	0.000	0.000	0.000
153	A	1081	LEU	0	-0.002	-0.011	40.599	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	1082	ARG	1	0.832	0.893	44.000	6.426	6.426	0.000	0.000	0.000	0.000
155	A	1083	ASN	0	-0.027	-0.022	44.849	0.043	0.043	0.000	0.000	0.000	0.000
156	A	1084	ALA	0	0.048	0.020	44.690	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	1085	LYS	1	0.909	0.952	43.487	6.902	6.902	0.000	0.000	0.000	0.000
158	A	1086	LEU	0	-0.047	-0.011	40.807	-0.200	-0.200	0.000	0.000	0.000	0.000
159	A	1087	LYS	1	0.864	0.942	39.624	7.396	7.396	0.000	0.000	0.000	0.000
160	A	1088	PRO	0	0.032	0.019	39.093	-0.206	-0.206	0.000	0.000	0.000	0.000
161	A	1089	VAL	0	0.019	0.000	34.598	-0.249	-0.249	0.000	0.000	0.000	0.000
162	A	1090	TYR	0	0.017	0.009	34.640	-0.337	-0.337	0.000	0.000	0.000	0.000
163	A	1091	ASP	-1	-0.792	-0.891	34.766	-8.253	-8.253	0.000	0.000	0.000	0.000
164	A	1092	SER	0	-0.019	0.001	32.263	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	1093	LEU	0	-0.096	-0.034	30.092	-0.474	-0.474	0.000	0.000	0.000	0.000
166	A	1094	ASP	-1	-0.788	-0.877	26.720	-11.345	-11.345	0.000	0.000	0.000	0.000
167	A	1095	ALA	0	0.034	-0.005	28.692	0.224	0.224	0.000	0.000	0.000	0.000
168	A	1096	VAL	0	0.038	0.036	25.520	0.378	0.378	0.000	0.000	0.000	0.000
169	A	1097	ARG	1	0.878	0.924	23.000	12.547	12.547	0.000	0.000	0.000	0.000
170	A	1098	ARG	1	0.843	0.932	29.767	9.537	9.537	0.000	0.000	0.000	0.000
171	A	1099	ALA	0	0.018	0.010	31.766	0.327	0.327	0.000	0.000	0.000	0.000
172	A	1100	ALA	0	0.035	0.018	30.892	0.228	0.228	0.000	0.000	0.000	0.000
173	A	1101	LEU	0	-0.016	-0.013	33.032	0.216	0.216	0.000	0.000	0.000	0.000
174	A	1102	ILE	0	0.006	-0.004	35.770	0.256	0.256	0.000	0.000	0.000	0.000
175	A	1103	ASN	0	0.005	-0.005	35.173	0.392	0.392	0.000	0.000	0.000	0.000
176	A	1104	MET	0	-0.011	0.008	36.283	0.099	0.099	0.000	0.000	0.000	0.000
177	A	1105	VAL	0	-0.049	-0.021	38.919	0.218	0.218	0.000	0.000	0.000	0.000
178	A	1106	PHE	0	-0.010	0.001	40.845	0.186	0.186	0.000	0.000	0.000	0.000
179	A	1107	GLN	0	0.022	0.029	40.290	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	1108	MET	0	-0.056	-0.035	39.873	0.184	0.184	0.000	0.000	0.000	0.000
181	A	1109	GLY	0	0.044	0.036	44.415	0.174	0.174	0.000	0.000	0.000	0.000
182	A	1110	GLU	-1	-0.783	-0.874	44.966	-6.585	-6.585	0.000	0.000	0.000	0.000
183	A	1111	THR	0	0.003	-0.017	45.335	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	1112	GLY	0	0.018	0.027	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1113	VAL	0	0.048	0.016	39.864	-0.089	-0.089	0.000	0.000	0.000	0.000
186	A	1114	ALA	0	-0.012	-0.001	41.805	-0.164	-0.164	0.000	0.000	0.000	0.000
187	A	1115	GLY	0	0.011	0.006	44.103	0.065	0.065	0.000	0.000	0.000	0.000
188	A	1116	PHE	0	-0.039	-0.037	38.683	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	1117	THR	0	-0.003	-0.017	39.603	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	1118	ASN	0	0.011	0.012	38.360	0.018	0.018	0.000	0.000	0.000	0.000
191	A	1119	SER	0	0.089	0.022	35.028	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	1120	LEU	0	-0.017	0.011	34.794	-0.260	-0.260	0.000	0.000	0.000	0.000
193	A	1121	ARG	1	0.996	1.008	35.884	7.965	7.965	0.000	0.000	0.000	0.000
194	A	1122	MET	0	-0.031	-0.016	32.196	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	1123	LEU	0	0.024	0.000	30.382	-0.285	-0.285	0.000	0.000	0.000	0.000
196	A	1124	GLN	0	-0.030	-0.002	30.902	-0.160	-0.160	0.000	0.000	0.000	0.000
197	A	1125	GLN	0	-0.041	-0.019	31.060	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	1126	LYS	1	0.904	0.957	26.229	10.759	10.759	0.000	0.000	0.000	0.000
199	A	1127	ARG	1	0.874	0.938	26.100	9.388	9.388	0.000	0.000	0.000	0.000
200	A	1128	TRP	0	0.048	0.016	22.763	0.710	0.710	0.000	0.000	0.000	0.000
201	A	1129	ASP	-1	-0.813	-0.896	23.044	-12.838	-12.838	0.000	0.000	0.000	0.000
202	A	1130	GLU	-1	-0.857	-0.911	26.120	-9.701	-9.701	0.000	0.000	0.000	0.000
203	A	1131	ALA	0	0.012	0.001	29.482	0.335	0.335	0.000	0.000	0.000	0.000
204	A	1132	ALA	0	-0.006	-0.014	28.108	0.314	0.314	0.000	0.000	0.000	0.000
205	A	1133	VAL	0	0.038	0.029	29.707	0.170	0.170	0.000	0.000	0.000	0.000
206	A	1134	ASN	0	-0.018	-0.013	32.007	0.557	0.557	0.000	0.000	0.000	0.000
207	A	1135	LEU	0	-0.011	-0.006	32.165	0.278	0.278	0.000	0.000	0.000	0.000
208	A	1136	ALA	0	-0.007	0.003	32.966	0.173	0.173	0.000	0.000	0.000	0.000
209	A	1137	LYS	1	0.876	0.957	35.010	8.331	8.331	0.000	0.000	0.000	0.000
210	A	1138	SER	0	-0.016	-0.019	38.418	0.093	0.093	0.000	0.000	0.000	0.000
211	A	1139	ARG	1	0.980	1.013	40.945	7.164	7.164	0.000	0.000	0.000	0.000
212	A	1140	TRP	0	0.072	0.013	35.060	0.010	0.010	0.000	0.000	0.000	0.000
213	A	1141	TYR	0	0.014	0.007	33.560	-0.199	-0.199	0.000	0.000	0.000	0.000
214	A	1142	ASN	0	-0.042	-0.058	38.834	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	1143	GLN	0	0.009	0.013	41.282	0.074	0.074	0.000	0.000	0.000	0.000
216	A	1144	THR	0	0.003	0.005	39.488	0.087	0.087	0.000	0.000	0.000	0.000
217	A	1145	PRO	0	0.056	0.043	36.461	-0.231	-0.231	0.000	0.000	0.000	0.000
218	A	1146	ASN	0	0.001	-0.006	34.901	-0.247	-0.247	0.000	0.000	0.000	0.000
219	A	1147	ARG	1	0.843	0.902	34.114	7.787	7.787	0.000	0.000	0.000	0.000
220	A	1148	ALA	0	0.003	0.008	34.212	-0.229	-0.229	0.000	0.000	0.000	0.000
221	A	1149	LYS	1	0.945	0.956	30.715	9.338	9.338	0.000	0.000	0.000	0.000
222	A	1150	ARG	1	0.902	0.971	29.793	8.877	8.877	0.000	0.000	0.000	0.000
223	A	1151	VAL	0	0.035	0.032	29.679	-0.311	-0.311	0.000	0.000	0.000	0.000
224	A	1152	ILE	0	-0.002	0.002	28.857	-0.307	-0.307	0.000	0.000	0.000	0.000
225	A	1153	THR	0	0.061	0.023	25.221	-0.160	-0.160	0.000	0.000	0.000	0.000
226	A	1154	THR	0	-0.032	0.002	25.211	-0.561	-0.561	0.000	0.000	0.000	0.000
227	A	1155	PHE	0	-0.031	-0.025	26.976	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	1156	ARG	1	0.796	0.862	23.534	11.935	11.935	0.000	0.000	0.000	0.000
229	A	1157	THR	0	-0.008	-0.033	20.883	-0.385	-0.385	0.000	0.000	0.000	0.000
230	A	1158	GLY	0	-0.021	0.001	21.482	-0.474	-0.474	0.000	0.000	0.000	0.000
231	A	1159	THR	0	0.005	0.012	20.532	0.195	0.195	0.000	0.000	0.000	0.000
232	A	1160	TRP	0	0.043	-0.010	23.454	0.539	0.539	0.000	0.000	0.000	0.000
233	A	1161	ASP	-1	-0.837	-0.913	20.042	-14.135	-14.135	0.000	0.000	0.000	0.000
234	A	1162	ALA	0	0.010	0.016	23.643	0.105	0.105	0.000	0.000	0.000	0.000
235	A	1163	TYR	0	-0.072	-0.076	26.620	0.253	0.253	0.000	0.000	0.000	0.000
236	A	1164	LYS	1	0.783	0.916	21.880	13.574	13.574	0.000	0.000	0.000	0.000
237	A	1165	ASN	0	-0.004	0.001	24.521	0.098	0.098	0.000	0.000	0.000	0.000
238	A	1166	LEU	0	0.024	0.023	26.975	-0.159	-0.159	0.000	0.000	0.000	0.000
239	A	180	GLY	0	0.009	0.000	29.027	0.403	0.403	0.000	0.000	0.000	0.000
240	A	181	ARG	1	0.840	0.906	25.363	11.732	11.732	0.000	0.000	0.000	0.000
241	A	182	ASP	-1	-0.908	-0.957	25.697	-11.168	-11.168	0.000	0.000	0.000	0.000
242	A	183	CYS	0	-0.028	0.002	26.846	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	184	LEU	0	0.003	0.004	21.866	-0.156	-0.156	0.000	0.000	0.000	0.000
244	A	185	VAL	0	0.034	0.021	16.812	0.217	0.217	0.000	0.000	0.000	0.000
245	A	186	LEU	0	-0.032	0.000	18.517	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	187	ASN	0	-0.071	-0.071	14.133	-0.610	-0.610	0.000	0.000	0.000	0.000
247	A	188	GLN	0	0.010	-0.002	12.599	-0.867	-0.867	0.000	0.000	0.000	0.000
248	A	189	GLY	0	0.068	0.049	14.663	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	190	TYR	0	-0.059	-0.083	7.752	-0.813	-0.813	0.000	0.000	0.000	0.000
250	A	191	LEU	0	0.020	0.009	9.074	-0.409	-0.409	0.000	0.000	0.000	0.000
251	A	192	SER	0	-0.006	0.011	12.557	0.628	0.628	0.000	0.000	0.000	0.000
252	A	193	GLU	-1	-0.797	-0.897	14.850	-15.401	-15.401	0.000	0.000	0.000	0.000
253	A	194	ALA	0	-0.004	-0.011	11.912	0.440	0.440	0.000	0.000	0.000	0.000
254	A	195	GLY	0	0.019	0.001	13.816	0.274	0.274	0.000	0.000	0.000	0.000
255	A	196	ALA	0	0.001	-0.007	15.584	0.763	0.763	0.000	0.000	0.000	0.000
256	A	197	SER	0	-0.001	0.008	16.120	0.505	0.505	0.000	0.000	0.000	0.000
257	A	198	LEU	0	-0.009	0.003	13.827	0.287	0.287	0.000	0.000	0.000	0.000
258	A	199	VAL	0	0.022	-0.005	17.145	0.644	0.644	0.000	0.000	0.000	0.000
259	A	200	ASP	-1	-0.777	-0.884	20.534	-12.542	-12.542	0.000	0.000	0.000	0.000
260	A	201	GLN	0	0.050	0.018	18.238	0.441	0.441	0.000	0.000	0.000	0.000
261	A	202	LYS	1	0.848	0.942	19.533	15.628	15.628	0.000	0.000	0.000	0.000
262	A	203	LEU	0	-0.018	-0.025	22.544	0.589	0.589	0.000	0.000	0.000	0.000
263	A	204	GLU	-1	-0.860	-0.903	24.511	-10.658	-10.658	0.000	0.000	0.000	0.000
264	A	205	LEU	0	-0.073	-0.034	25.359	0.554	0.554	0.000	0.000	0.000	0.000
265	A	206	ASN	0	0.002	0.001	24.382	0.096	0.096	0.000	0.000	0.000	0.000
266	A	207	ILE	0	-0.033	-0.008	25.367	0.405	0.405	0.000	0.000	0.000	0.000
267	A	208	VAL	0	-0.028	-0.003	19.742	0.063	0.063	0.000	0.000	0.000	0.000
268	A	209	PRO	0	-0.002	0.015	20.695	-0.372	-0.372	0.000	0.000	0.000	0.000
269	A	210	ARG	1	0.883	0.940	15.540	16.989	16.989	0.000	0.000	0.000	0.000
270	A	211	THR	0	-0.011	-0.012	13.806	-0.280	-0.280	0.000	0.000	0.000	0.000
271	A	212	LYS	1	0.769	0.893	10.069	22.564	22.564	0.000	0.000	0.000	0.000
272	A	213	VAL	0	-0.032	-0.025	5.265	0.562	0.562	0.000	0.000	0.000	0.000
273	A	214	VAL	0	0.016	0.018	6.884	-3.462	-3.462	0.000	0.000	0.000	0.000
274	A	215	TYR	0	-0.052	-0.036	2.176	-20.447	-18.763	6.634	-2.728	-5.591	-0.034
275	A	216	LEU	0	0.075	0.044	5.750	2.551	2.551	0.000	0.000	0.000	0.000
276	A	217	ALA	0	0.001	0.010	8.195	-0.688	-0.688	0.000	0.000	0.000	0.000
277	A	218	SER	0	0.077	0.019	10.351	0.971	0.971	0.000	0.000	0.000	0.000
278	A	219	GLU	-1	-0.811	-0.916	14.021	-15.590	-15.590	0.000	0.000	0.000	0.000
279	A	220	THR	0	-0.059	-0.020	17.155	0.135	0.135	0.000	0.000	0.000	0.000
280	A	221	PHE	0	-0.046	-0.015	11.411	0.300	0.300	0.000	0.000	0.000	0.000
281	A	222	ASN	0	-0.030	-0.035	17.033	1.025	1.025	0.000	0.000	0.000	0.000
282	A	223	TYR	0	-0.012	-0.026	11.276	-0.547	-0.547	0.000	0.000	0.000	0.000
283	A	224	SER	0	-0.040	-0.047	16.870	1.283	1.283	0.000	0.000	0.000	0.000
284	A	225	ALA	0	0.058	0.014	18.952	-0.101	-0.101	0.000	0.000	0.000	0.000
285	A	226	ILE	0	0.009	-0.007	18.541	0.056	0.056	0.000	0.000	0.000	0.000
286	A	227	ASP	-1	-0.814	-0.890	15.152	-19.839	-19.839	0.000	0.000	0.000	0.000
287	A	228	ARG	1	0.867	0.944	17.294	15.027	15.027	0.000	0.000	0.000	0.000
288	A	229	VAL	0	0.001	0.027	19.329	0.266	0.266	0.000	0.000	0.000	0.000
289	A	230	LYS	1	0.842	0.912	15.077	19.174	19.174	0.000	0.000	0.000	0.000
290	A	231	SER	0	-0.004	-0.004	15.956	-0.464	-0.464	0.000	0.000	0.000	0.000
291	A	232	ARG	1	0.916	0.978	17.101	14.503	14.503	0.000	0.000	0.000	0.000
292	A	251	ILE	0	-0.043	-0.035	12.881	-0.088	-0.088	0.000	0.000	0.000	0.000
293	A	252	GLY	0	0.074	0.038	12.777	0.509	0.509	0.000	0.000	0.000	0.000
294	A	253	LEU	0	-0.020	-0.005	12.792	-0.733	-0.733	0.000	0.000	0.000	0.000
295	A	254	PRO	0	0.011	0.010	9.411	-1.019	-1.019	0.000	0.000	0.000	0.000
296	A	255	PRO	0	0.019	0.027	4.973	1.600	1.600	0.000	0.000	0.000	0.000
297	A	256	LYS	1	0.733	0.841	7.556	18.300	18.300	0.000	0.000	0.000	0.000
298	A	257	VAL	0	0.018	0.009	5.218	-0.926	-0.926	0.000	0.000	0.000	0.000
299	A	258	GLY	0	0.032	0.017	7.420	3.792	3.792	0.000	0.000	0.000	0.000
300	A	259	SER	0	-0.017	0.018	9.252	-1.864	-1.864	0.000	0.000	0.000	0.000
301	A	260	PHE	0	-0.018	-0.015	11.401	0.818	0.818	0.000	0.000	0.000	0.000
302	A	261	GLN	0	-0.001	-0.011	13.136	0.398	0.398	0.000	0.000	0.000	0.000
303	A	262	LEU	0	0.041	0.025	16.332	0.402	0.402	0.000	0.000	0.000	0.000
304	A	263	PHE	0	-0.040	-0.012	18.551	0.372	0.372	0.000	0.000	0.000	0.000
305	A	264	VAL	0	-0.004	0.000	21.563	0.162	0.162	0.000	0.000	0.000	0.000
306	A	265	GLU	-1	-0.927	-0.963	24.963	-10.630	-10.630	0.000	0.000	0.000	0.000
307	A	266	GLY	0	-0.003	-0.009	28.179	0.105	0.105	0.000	0.000	0.000	0.000
308	A	267	TYR	0	-0.032	-0.019	28.538	0.271	0.271	0.000	0.000	0.000	0.000
309	A	268	LYS	1	0.911	0.960	31.605	9.026	9.026	0.000	0.000	0.000	0.000
310	A	269	ASP	-1	-0.796	-0.913	32.073	-9.090	-9.090	0.000	0.000	0.000	0.000
311	A	270	ALA	0	0.030	0.001	32.650	0.287	0.287	0.000	0.000	0.000	0.000
312	A	271	ASP	-1	-0.825	-0.896	34.456	-7.836	-7.836	0.000	0.000	0.000	0.000
313	A	272	TYR	0	-0.038	-0.014	36.628	0.353	0.353	0.000	0.000	0.000	0.000
314	A	273	TRP	0	-0.006	-0.004	35.473	0.372	0.372	0.000	0.000	0.000	0.000
315	A	274	LEU	0	-0.001	0.004	37.124	0.210	0.210	0.000	0.000	0.000	0.000
316	A	275	ARG	1	0.909	0.945	40.558	7.721	7.721	0.000	0.000	0.000	0.000
317	A	276	ARG	1	0.897	0.946	41.113	7.725	7.725	0.000	0.000	0.000	0.000
318	A	277	PHE	0	-0.014	-0.015	38.923	0.070	0.070	0.000	0.000	0.000	0.000
319	A	278	GLU	-1	-0.977	-0.972	44.396	-6.748	-6.748	0.000	0.000	0.000	0.000
320	A	279	ALA	0	-0.043	-0.015	46.566	0.157	0.157	0.000	0.000	0.000	0.000
321	A	280	GLU	-1	-0.979	-0.990	46.954	-6.514	-6.514	0.000	0.000	0.000	0.000
322	A	281	PRO	0	-0.035	-0.014	47.129	-0.141	-0.141	0.000	0.000	0.000	0.000
323	A	282	LEU	0	-0.024	-0.004	41.593	0.053	0.053	0.000	0.000	0.000	0.000
324	A	283	PRO	0	0.027	0.015	46.029	0.092	0.092	0.000	0.000	0.000	0.000
325	A	284	GLU	-1	-0.891	-0.961	46.249	-6.916	-6.916	0.000	0.000	0.000	0.000
326	A	285	ASN	0	0.052	0.025	44.907	-0.214	-0.214	0.000	0.000	0.000	0.000
327	A	286	THR	0	0.023	0.006	41.776	-0.155	-0.155	0.000	0.000	0.000	0.000
328	A	287	ASN	0	0.005	0.000	41.485	-0.323	-0.323	0.000	0.000	0.000	0.000
329	A	288	ARG	1	0.896	0.941	41.117	7.422	7.422	0.000	0.000	0.000	0.000
330	A	289	GLN	0	0.044	0.015	38.059	-0.261	-0.261	0.000	0.000	0.000	0.000
331	A	290	LEU	0	-0.016	0.000	36.322	-0.304	-0.304	0.000	0.000	0.000	0.000
332	A	291	LEU	0	0.002	-0.007	36.584	-0.266	-0.266	0.000	0.000	0.000	0.000
333	A	292	LEU	0	0.004	0.018	36.259	-0.139	-0.139	0.000	0.000	0.000	0.000
334	A	293	GLN	0	0.037	0.012	31.436	-0.582	-0.582	0.000	0.000	0.000	0.000
335	A	294	PHE	0	-0.030	-0.015	32.247	-0.324	-0.324	0.000	0.000	0.000	0.000
336	A	295	GLU	-1	-0.746	-0.851	33.202	-8.571	-8.571	0.000	0.000	0.000	0.000
337	A	296	ARG	1	0.911	0.963	29.320	9.933	9.933	0.000	0.000	0.000	0.000
338	A	297	LEU	0	0.009	0.012	27.788	-0.407	-0.407	0.000	0.000	0.000	0.000
339	A	298	VAL	0	-0.027	-0.012	29.146	-0.247	-0.247	0.000	0.000	0.000	0.000
340	A	299	VAL	0	-0.023	-0.017	28.562	-0.105	-0.105	0.000	0.000	0.000	0.000
341	A	300	LEU	0	0.024	0.010	22.611	-0.226	-0.226	0.000	0.000	0.000	0.000
342	A	301	ASP	-1	-0.741	-0.847	25.992	-11.627	-11.627	0.000	0.000	0.000	0.000
343	A	302	TYR	0	0.006	0.005	27.213	-0.178	-0.178	0.000	0.000	0.000	0.000
344	A	303	ILE	0	0.020	0.021	24.250	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	304	ILE	0	-0.028	-0.011	21.497	-0.245	-0.245	0.000	0.000	0.000	0.000
346	A	305	ARG	1	0.853	0.928	23.635	10.125	10.125	0.000	0.000	0.000	0.000
347	A	306	ASN	0	-0.017	-0.024	24.821	-0.373	-0.373	0.000	0.000	0.000	0.000
348	A	307	THR	0	-0.069	-0.033	25.170	0.571	0.571	0.000	0.000	0.000	0.000
349	A	308	ASP	-1	-0.904	-0.960	26.312	-10.532	-10.532	0.000	0.000	0.000	0.000
350	A	309	ARG	1	0.754	0.857	24.303	11.552	11.552	0.000	0.000	0.000	0.000
351	A	310	GLY	0	0.040	0.015	29.068	0.387	0.387	0.000	0.000	0.000	0.000
352	A	311	ASN	0	-0.076	-0.070	31.291	-0.299	-0.299	0.000	0.000	0.000	0.000
353	A	312	ASP	-1	-0.865	-0.940	30.906	-9.901	-9.901	0.000	0.000	0.000	0.000
354	A	313	ASN	0	0.002	0.019	26.036	0.017	0.017	0.000	0.000	0.000	0.000
355	A	314	TRP	0	-0.008	-0.013	26.721	-0.394	-0.394	0.000	0.000	0.000	0.000
356	A	315	LEU	0	-0.007	-0.003	27.153	0.335	0.335	0.000	0.000	0.000	0.000
357	A	316	ILE	0	-0.019	-0.002	30.358	-0.087	-0.087	0.000	0.000	0.000	0.000
358	A	317	LYS	1	0.830	0.897	31.645	9.226	9.226	0.000	0.000	0.000	0.000
359	A	318	TYR	0	-0.007	-0.018	34.212	0.077	0.077	0.000	0.000	0.000	0.000
360	A	319	ASP	-1	-0.797	-0.857	36.462	-8.583	-8.583	0.000	0.000	0.000	0.000
361	A	331	ASP	-1	-0.967	-0.988	46.548	-6.637	-6.637	0.000	0.000	0.000	0.000
362	A	332	TRP	0	0.019	-0.009	42.063	-0.097	-0.097	0.000	0.000	0.000	0.000
363	A	333	VAL	0	-0.006	0.001	38.346	-0.042	-0.042	0.000	0.000	0.000	0.000
364	A	334	VAL	0	0.024	0.010	36.914	-0.229	-0.229	0.000	0.000	0.000	0.000
365	A	335	VAL	0	-0.022	-0.018	36.217	0.253	0.253	0.000	0.000	0.000	0.000
366	A	336	LYS	1	0.874	0.952	37.202	7.369	7.369	0.000	0.000	0.000	0.000
367	A	337	GLU	-1	-0.873	-0.934	35.660	-8.322	-8.322	0.000	0.000	0.000	0.000
368	A	338	PRO	0	-0.071	-0.021	33.773	0.204	0.204	0.000	0.000	0.000	0.000
369	A	339	VAL	0	0.016	0.001	36.690	-0.061	-0.061	0.000	0.000	0.000	0.000
370	A	340	ILE	0	-0.002	-0.005	35.925	-0.098	-0.098	0.000	0.000	0.000	0.000
371	A	341	LYS	1	0.788	0.894	28.089	10.736	10.736	0.000	0.000	0.000	0.000
372	A	342	VAL	0	-0.002	-0.011	29.323	0.063	0.063	0.000	0.000	0.000	0.000
373	A	343	ALA	0	0.004	0.005	25.850	-0.308	-0.308	0.000	0.000	0.000	0.000
374	A	344	ALA	0	-0.005	-0.010	24.702	0.311	0.311	0.000	0.000	0.000	0.000
375	A	345	ILE	0	0.024	0.012	22.418	-0.651	-0.651	0.000	0.000	0.000	0.000
376	A	346	ASP	-1	-0.894	-0.946	21.272	-13.131	-13.131	0.000	0.000	0.000	0.000
377	A	347	ASN	0	0.049	0.019	19.559	0.958	0.958	0.000	0.000	0.000	0.000
378	A	348	GLY	0	-0.033	-0.005	18.080	-0.275	-0.275	0.000	0.000	0.000	0.000
379	A	349	LEU	0	-0.014	-0.010	18.927	-0.346	-0.346	0.000	0.000	0.000	0.000
380	A	350	ALA	0	0.001	0.017	20.826	0.728	0.728	0.000	0.000	0.000	0.000
381	A	351	PHE	0	-0.010	-0.002	18.743	-0.595	-0.595	0.000	0.000	0.000	0.000
382	A	352	PRO	0	0.022	0.020	21.021	-0.443	-0.443	0.000	0.000	0.000	0.000
383	A	353	LEU	0	-0.039	-0.021	20.909	-0.044	-0.044	0.000	0.000	0.000	0.000
384	A	354	LYS	1	0.812	0.899	24.115	10.441	10.441	0.000	0.000	0.000	0.000
385	A	355	HIS	0	0.007	-0.005	27.783	-0.175	-0.175	0.000	0.000	0.000	0.000
386	A	356	PRO	0	-0.029	-0.023	29.562	0.114	0.114	0.000	0.000	0.000	0.000
387	A	357	ASP	-1	-0.823	-0.895	31.799	-9.316	-9.316	0.000	0.000	0.000	0.000
388	A	358	SER	0	-0.015	-0.009	34.984	0.377	0.377	0.000	0.000	0.000	0.000
389	A	359	TRP	0	0.044	0.005	34.996	-0.129	-0.129	0.000	0.000	0.000	0.000
390	A	360	ARG	1	0.953	0.967	35.773	7.291	7.291	0.000	0.000	0.000	0.000
391	A	361	ALA	0	-0.019	0.008	34.695	0.031	0.031	0.000	0.000	0.000	0.000
392	A	362	TYR	0	0.003	0.003	29.889	-0.224	-0.224	0.000	0.000	0.000	0.000
393	A	363	PRO	0	0.008	0.017	32.293	-0.137	-0.137	0.000	0.000	0.000	0.000
394	A	364	PHE	0	0.033	0.010	29.163	-0.281	-0.281	0.000	0.000	0.000	0.000
395	A	365	TYR	0	0.028	0.017	33.126	0.309	0.309	0.000	0.000	0.000	0.000
396	A	366	TRP	0	0.027	-0.015	30.475	0.485	0.485	0.000	0.000	0.000	0.000
397	A	367	ALA	0	0.013	0.011	35.755	0.193	0.193	0.000	0.000	0.000	0.000
398	A	368	TRP	0	-0.049	-0.033	37.078	0.196	0.196	0.000	0.000	0.000	0.000
399	A	369	LEU	0	0.012	0.022	36.740	0.191	0.191	0.000	0.000	0.000	0.000
400	A	370	PRO	0	-0.002	-0.015	40.604	0.014	0.014	0.000	0.000	0.000	0.000
401	A	371	GLN	0	0.098	0.037	39.260	0.073	0.073	0.000	0.000	0.000	0.000
402	A	372	ALA	0	-0.014	0.008	38.433	-0.050	-0.050	0.000	0.000	0.000	0.000
403	A	373	LYS	1	0.871	0.939	39.900	7.321	7.321	0.000	0.000	0.000	0.000
404	A	374	VAL	0	-0.033	-0.007	42.175	0.165	0.165	0.000	0.000	0.000	0.000
405	A	375	PRO	0	-0.017	-0.020	41.568	-0.194	-0.194	0.000	0.000	0.000	0.000
406	A	376	PHE	0	0.005	0.009	35.130	-0.070	-0.070	0.000	0.000	0.000	0.000
407	A	377	SER	0	-0.040	-0.049	38.249	0.182	0.182	0.000	0.000	0.000	0.000
408	A	378	GLN	0	-0.003	-0.031	39.294	-0.040	-0.040	0.000	0.000	0.000	0.000
409	A	379	GLU	-1	-0.809	-0.900	37.002	-8.374	-8.374	0.000	0.000	0.000	0.000
410	A	380	ILE	0	-0.005	0.005	32.047	-0.283	-0.283	0.000	0.000	0.000	0.000
411	A	381	LYS	1	0.812	0.884	34.527	7.377	7.377	0.000	0.000	0.000	0.000
412	A	382	ASP	-1	-0.838	-0.908	36.116	-8.143	-8.143	0.000	0.000	0.000	0.000
413	A	383	LEU	0	-0.038	-0.002	30.056	-0.126	-0.126	0.000	0.000	0.000	0.000
414	A	384	ILE	0	0.008	-0.013	29.685	-0.348	-0.348	0.000	0.000	0.000	0.000
415	A	385	LEU	0	-0.012	-0.001	31.591	-0.186	-0.186	0.000	0.000	0.000	0.000
416	A	386	PRO	0	-0.012	0.002	33.162	-0.055	-0.055	0.000	0.000	0.000	0.000
417	A	387	LYS	1	0.800	0.914	27.122	10.907	10.907	0.000	0.000	0.000	0.000
418	A	388	ILE	0	-0.030	-0.020	28.233	-0.190	-0.190	0.000	0.000	0.000	0.000
419	A	389	SER	0	-0.070	-0.043	30.297	0.181	0.181	0.000	0.000	0.000	0.000
420	A	390	ASP	-1	-0.833	-0.909	30.123	-10.340	-10.340	0.000	0.000	0.000	0.000
421	A	391	PRO	0	-0.008	-0.007	29.324	-0.424	-0.424	0.000	0.000	0.000	0.000
422	A	392	ASN	0	-0.032	-0.033	27.408	-0.667	-0.667	0.000	0.000	0.000	0.000
423	A	393	PHE	0	0.066	0.047	24.768	-0.592	-0.592	0.000	0.000	0.000	0.000
424	A	394	VAL	0	-0.015	-0.019	24.243	-0.636	-0.636	0.000	0.000	0.000	0.000
425	A	395	LYS	1	0.845	0.937	23.680	12.255	12.255	0.000	0.000	0.000	0.000
426	A	396	ASP	-1	-0.798	-0.904	21.441	-14.183	-14.183	0.000	0.000	0.000	0.000
427	A	397	LEU	0	-0.073	-0.035	19.754	-0.907	-0.907	0.000	0.000	0.000	0.000
428	A	398	GLU	-1	-0.869	-0.937	19.114	-14.182	-14.182	0.000	0.000	0.000	0.000
429	A	399	GLU	-1	-0.929	-0.977	18.015	-16.035	-16.035	0.000	0.000	0.000	0.000
430	A	400	ASP	-1	-0.821	-0.907	15.265	-19.026	-19.026	0.000	0.000	0.000	0.000
431	A	401	LEU	0	-0.015	-0.015	13.912	-1.762	-1.762	0.000	0.000	0.000	0.000
432	A	402	TYR	0	-0.028	-0.004	13.938	-1.145	-1.145	0.000	0.000	0.000	0.000
433	A	403	GLU	-1	-0.786	-0.884	11.388	-27.625	-27.625	0.000	0.000	0.000	0.000
434	A	404	LEU	0	-0.073	-0.015	8.954	-4.409	-4.409	0.000	0.000	0.000	0.000
435	A	405	PHE	0	0.021	-0.016	9.272	-2.609	-2.609	0.000	0.000	0.000	0.000
436	A	406	LYS	1	0.822	0.901	9.798	25.820	25.820	0.000	0.000	0.000	0.000
437	A	407	LYS	1	0.846	0.915	4.549	35.929	36.027	-0.001	-0.002	-0.095	0.000
438	A	408	ASP	-1	-0.781	-0.840	5.998	-30.935	-30.935	0.000	0.000	0.000	0.000
439	A	409	PRO	0	0.001	-0.021	6.683	2.069	2.069	0.000	0.000	0.000	0.000
440	A	410	GLY	0	-0.040	-0.009	9.135	1.733	1.733	0.000	0.000	0.000	0.000
441	A	411	PHE	0	-0.035	0.005	11.536	1.865	1.865	0.000	0.000	0.000	0.000
442	A	412	ASP	-1	-0.802	-0.909	13.198	-14.792	-14.792	0.000	0.000	0.000	0.000
443	A	413	ARG	1	0.941	0.976	16.768	17.134	17.134	0.000	0.000	0.000	0.000
444	A	414	GLY	0	-0.036	-0.020	18.446	0.532	0.532	0.000	0.000	0.000	0.000
445	A	415	GLN	0	0.014	-0.014	18.810	0.316	0.316	0.000	0.000	0.000	0.000
446	A	416	PHE	0	0.024	0.019	16.599	0.345	0.345	0.000	0.000	0.000	0.000
447	A	417	HIS	0	-0.021	-0.017	19.285	0.379	0.379	0.000	0.000	0.000	0.000
448	A	418	LYS	1	0.861	0.919	22.690	11.616	11.616	0.000	0.000	0.000	0.000
449	A	419	GLN	0	-0.016	-0.008	17.884	-0.151	-0.151	0.000	0.000	0.000	0.000
450	A	420	ILE	0	-0.005	0.003	19.712	0.421	0.421	0.000	0.000	0.000	0.000
451	A	421	ALA	0	0.020	0.025	23.099	0.453	0.453	0.000	0.000	0.000	0.000
452	A	422	VAL	0	0.006	0.003	25.568	0.528	0.528	0.000	0.000	0.000	0.000
453	A	423	MET	0	-0.005	0.016	21.956	0.198	0.198	0.000	0.000	0.000	0.000
454	A	424	ARG	1	0.866	0.907	25.447	12.123	12.123	0.000	0.000	0.000	0.000
455	A	425	GLY	0	-0.019	-0.005	27.862	0.389	0.389	0.000	0.000	0.000	0.000
456	A	426	GLN	0	-0.053	-0.042	28.093	0.568	0.568	0.000	0.000	0.000	0.000
457	A	427	ILE	0	0.040	0.014	25.770	0.304	0.304	0.000	0.000	0.000	0.000
458	A	428	LEU	0	-0.037	0.013	30.169	0.311	0.311	0.000	0.000	0.000	0.000
459	A	429	ASN	0	0.009	-0.012	33.273	0.351	0.351	0.000	0.000	0.000	0.000
460	A	430	LEU	0	0.003	0.003	30.675	0.260	0.260	0.000	0.000	0.000	0.000
461	A	431	THR	0	-0.008	-0.026	33.035	0.211	0.211	0.000	0.000	0.000	0.000
462	A	432	GLN	0	-0.042	-0.035	35.209	0.077	0.077	0.000	0.000	0.000	0.000
463	A	433	ALA	0	0.007	0.000	36.844	0.240	0.240	0.000	0.000	0.000	0.000
464	A	434	LEU	0	0.010	-0.001	33.826	0.218	0.218	0.000	0.000	0.000	0.000
465	A	435	LYS	1	0.922	0.965	37.738	8.491	8.491	0.000	0.000	0.000	0.000
466	A	436	ASP	-1	-0.830	-0.878	40.914	-7.160	-7.160	0.000	0.000	0.000	0.000
467	A	437	ASN	0	-0.029	0.002	41.894	0.186	0.186	0.000	0.000	0.000	0.000
468	A	438	LYS	1	0.870	0.930	40.975	7.393	7.393	0.000	0.000	0.000	0.000
469	A	439	SER	0	0.015	0.002	40.725	-0.173	-0.173	0.000	0.000	0.000	0.000
470	A	440	PRO	0	0.038	0.016	36.523	-0.082	-0.082	0.000	0.000	0.000	0.000
471	A	441	LEU	0	-0.023	-0.010	37.854	-0.115	-0.115	0.000	0.000	0.000	0.000
472	A	442	HIS	0	0.003	-0.004	40.243	-0.092	-0.092	0.000	0.000	0.000	0.000
473	A	443	LEU	0	0.014	0.020	33.797	0.022	0.022	0.000	0.000	0.000	0.000
474	A	444	VAL	0	-0.053	-0.033	34.594	-0.128	-0.128	0.000	0.000	0.000	0.000
475	A	445	GLN	0	-0.037	-0.016	37.011	0.054	0.054	0.000	0.000	0.000	0.000
476	A	446	MET	0	-0.053	0.000	37.647	0.094	0.094	0.000	0.000	0.000	0.000
477	A	447	PRO	0	-0.002	-0.003	37.740	-0.178	-0.178	0.000	0.000	0.000	0.000
478	A	448	PRO	0	0.015	0.009	33.395	-0.089	-0.089	0.000	0.000	0.000	0.000
479	A	449	VAL	0	0.019	0.029	33.293	0.130	0.130	0.000	0.000	0.000	0.000
480	A	450	ILE	0	-0.032	-0.017	29.886	-0.336	-0.336	0.000	0.000	0.000	0.000
481	A	451	VAL	0	-0.005	0.001	29.767	0.326	0.326	0.000	0.000	0.000	0.000
482	A	452	GLU	-1	-0.816	-0.892	28.645	-11.263	-11.263	0.000	0.000	0.000	0.000
483	A	453	THR	0	-0.013	-0.008	27.457	0.229	0.229	0.000	0.000	0.000	0.000
484	A	454	ALA	0	0.004	0.002	29.529	-0.100	-0.100	0.000	0.000	0.000	0.000
485	A	455	ARG	1	0.968	0.991	24.830	11.750	11.750	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ARG)