FMO DATABASE

FMODB ID: 173KZ

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	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	485
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9215324.386317
FMO2-HF: Nuclear repulsion	9022751.058036
FMO2-HF: Total energy	-192573.328282
FMO2-MP2: Total energy	-193145.906064

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.
16.918	21.096	4.149	-2.875	-5.451	-0.024

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 : 0.917 / q_NPA : 0.950

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	-0.906	-0.943	3.805	-27.191	-25.131	-0.027	-0.834	-1.199	-0.001
4	A	104	PHE	0	-0.053	-0.032	6.275	-2.606	-2.606	0.000	0.000	0.000	0.000
5	A	105	PRO	0	0.060	0.045	9.044	2.036	2.036	0.000	0.000	0.000	0.000
6	A	106	GLU	-1	-0.918	-0.971	11.494	-23.890	-23.890	0.000	0.000	0.000	0.000
7	A	107	ASP	-1	-0.901	-0.963	13.402	-16.540	-16.540	0.000	0.000	0.000	0.000
8	A	108	PRO	0	0.062	0.020	13.564	-0.686	-0.686	0.000	0.000	0.000	0.000
9	A	109	GLU	-1	-0.955	-0.964	14.609	-15.029	-15.029	0.000	0.000	0.000	0.000
10	A	110	PHE	0	-0.009	-0.011	10.734	-0.385	-0.385	0.000	0.000	0.000	0.000
11	A	111	GLU	-1	-0.890	-0.957	8.695	-24.709	-24.709	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.033	0.020	11.056	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	113	VAL	0	0.007	0.004	13.653	0.384	0.384	0.000	0.000	0.000	0.000
14	A	114	VAL	0	-0.026	-0.013	7.921	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	115	ARG	1	0.865	0.916	5.833	26.793	26.793	0.000	0.000	0.000	0.000
16	A	116	GLN	0	-0.024	-0.013	11.079	1.218	1.218	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.008	0.001	11.645	0.607	0.607	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.918	-0.970	6.558	-25.495	-25.495	0.000	0.000	0.000	0.000
19	A	119	LEU	0	0.027	0.024	11.000	0.891	0.891	0.000	0.000	0.000	0.000
20	A	120	ALA	0	-0.017	-0.015	13.823	0.819	0.819	0.000	0.000	0.000	0.000
21	A	121	ILE	0	-0.016	-0.003	11.715	0.640	0.640	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.961	-0.972	11.644	-17.147	-17.147	0.000	0.000	0.000	0.000
23	A	123	ARG	1	0.867	0.938	15.100	14.094	14.094	0.000	0.000	0.000	0.000
24	A	124	CYS	0	-0.067	-0.037	17.650	0.701	0.701	0.000	0.000	0.000	0.000
25	A	125	ILE	0	-0.019	0.005	18.453	0.652	0.652	0.000	0.000	0.000	0.000
26	A	126	PHE	0	-0.012	-0.016	16.328	-0.685	-0.685	0.000	0.000	0.000	0.000
27	A	127	PRO	0	0.030	0.010	14.563	0.526	0.526	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.896	-0.919	17.894	-11.913	-11.913	0.000	0.000	0.000	0.000
29	A	129	ARG	1	0.881	0.943	20.919	13.178	13.178	0.000	0.000	0.000	0.000
30	A	130	ILE	0	0.013	0.029	21.625	0.553	0.553	0.000	0.000	0.000	0.000
31	A	131	TYR	0	0.000	-0.023	24.326	-0.206	-0.206	0.000	0.000	0.000	0.000
32	A	132	GLN	0	-0.012	0.009	27.251	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	133	GLY	0	0.061	0.052	24.316	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	134	SER	0	-0.041	-0.054	24.734	0.534	0.534	0.000	0.000	0.000	0.000
35	A	135	SER	0	-0.043	-0.048	20.360	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	136	GLY	0	0.037	0.038	18.190	0.428	0.428	0.000	0.000	0.000	0.000
37	A	137	SER	0	-0.027	-0.014	17.323	-0.822	-0.822	0.000	0.000	0.000	0.000
38	A	138	TYR	0	-0.089	-0.076	16.709	0.898	0.898	0.000	0.000	0.000	0.000
39	A	139	PHE	0	0.056	0.024	18.358	-0.471	-0.471	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.034	-0.027	14.114	0.055	0.055	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.941	0.971	17.005	12.578	12.578	0.000	0.000	0.000	0.000
42	A	142	ASP	-1	-0.716	-0.859	17.245	-13.580	-13.580	0.000	0.000	0.000	0.000
43	A	143	PRO	0	-0.025	-0.022	17.556	0.518	0.518	0.000	0.000	0.000	0.000
44	A	144	GLN	0	-0.046	-0.017	20.301	0.200	0.200	0.000	0.000	0.000	0.000
45	A	145	GLY	0	-0.014	0.001	22.136	0.454	0.454	0.000	0.000	0.000	0.000
46	A	146	ARG	1	0.880	0.939	22.594	11.822	11.822	0.000	0.000	0.000	0.000
47	A	147	ILE	0	-0.004	-0.006	21.022	-0.559	-0.559	0.000	0.000	0.000	0.000
48	A	148	ILE	0	0.047	0.035	16.086	0.167	0.167	0.000	0.000	0.000	0.000
49	A	149	ALA	0	0.013	-0.005	15.723	-0.400	-0.400	0.000	0.000	0.000	0.000
50	A	150	VAL	0	-0.004	0.016	17.700	0.464	0.464	0.000	0.000	0.000	0.000
51	A	151	PHE	0	-0.036	-0.023	9.841	-0.489	-0.489	0.000	0.000	0.000	0.000
52	A	152	LYS	1	0.909	0.951	14.075	16.560	16.560	0.000	0.000	0.000	0.000
53	A	153	PRO	0	0.005	0.011	11.662	-1.358	-1.358	0.000	0.000	0.000	0.000
54	A	154	LYS	1	0.911	0.957	9.587	25.937	25.937	0.000	0.000	0.000	0.000
55	A	155	ASN	0	-0.004	-0.025	12.231	2.491	2.491	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.773	-0.859	14.029	-16.180	-16.180	0.000	0.000	0.000	0.000
57	A	157	GLU	-1	-0.759	-0.898	14.465	-18.832	-18.832	0.000	0.000	0.000	0.000
58	A	158	PRO	0	-0.033	0.006	17.656	0.322	0.322	0.000	0.000	0.000	0.000
59	A	159	TYR	0	0.004	-0.030	19.366	0.773	0.773	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.016	-0.008	17.038	-0.309	-0.309	0.000	0.000	0.000	0.000
61	A	161	HIS	0	-0.002	-0.013	16.193	0.943	0.943	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.024	-0.021	15.217	0.652	0.652	0.000	0.000	0.000	0.000
63	A	163	ASN	0	0.059	0.047	18.310	0.662	0.662	0.000	0.000	0.000	0.000
64	A	164	PRO	0	0.060	0.000	20.377	0.525	0.525	0.000	0.000	0.000	0.000
65	A	165	LYS	1	0.930	1.006	23.339	11.863	11.863	0.000	0.000	0.000	0.000
66	A	166	TRP	0	0.038	-0.001	23.899	0.434	0.434	0.000	0.000	0.000	0.000
67	A	167	THR	0	0.030	0.007	22.197	0.145	0.145	0.000	0.000	0.000	0.000
68	A	168	LYS	1	0.945	0.981	24.672	10.418	10.418	0.000	0.000	0.000	0.000
69	A	169	TRP	0	-0.009	-0.006	27.123	0.366	0.366	0.000	0.000	0.000	0.000
70	A	170	LEU	0	0.009	0.005	21.869	0.292	0.292	0.000	0.000	0.000	0.000
71	A	171	GLN	0	-0.026	-0.002	26.345	0.231	0.231	0.000	0.000	0.000	0.000
72	A	172	LYS	1	0.923	0.979	28.611	9.240	9.240	0.000	0.000	0.000	0.000
73	A	1001	GLY	0	0.032	0.028	29.305	0.256	0.256	0.000	0.000	0.000	0.000
74	A	1002	THR	0	0.007	-0.032	30.337	0.010	0.010	0.000	0.000	0.000	0.000
75	A	1003	GLY	0	0.019	0.018	33.008	0.160	0.160	0.000	0.000	0.000	0.000
76	A	1004	ASN	0	-0.062	-0.040	29.619	0.342	0.342	0.000	0.000	0.000	0.000
77	A	1005	ILE	0	0.002	-0.001	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1006	PHE	0	-0.012	-0.001	35.711	0.079	0.079	0.000	0.000	0.000	0.000
79	A	1007	GLU	-1	-0.899	-0.974	34.104	-8.636	-8.636	0.000	0.000	0.000	0.000
80	A	1008	MET	0	-0.062	-0.002	31.442	0.026	0.026	0.000	0.000	0.000	0.000
81	A	1009	LEU	0	-0.015	-0.012	34.451	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	1010	ARG	1	0.835	0.906	37.946	7.854	7.854	0.000	0.000	0.000	0.000
83	A	1011	ILE	0	-0.024	0.001	32.743	0.102	0.102	0.000	0.000	0.000	0.000
84	A	1012	ASP	-1	-0.861	-0.935	35.246	-8.850	-8.850	0.000	0.000	0.000	0.000
85	A	1013	GLU	-1	-0.902	-0.948	37.756	-7.336	-7.336	0.000	0.000	0.000	0.000
86	A	1014	GLY	0	-0.016	0.018	40.467	0.181	0.181	0.000	0.000	0.000	0.000
87	A	1015	LEU	0	-0.001	-0.015	42.036	0.086	0.086	0.000	0.000	0.000	0.000
88	A	1016	ARG	1	0.904	0.958	45.259	6.694	6.694	0.000	0.000	0.000	0.000
89	A	1017	LEU	0	0.011	0.010	48.775	0.017	0.017	0.000	0.000	0.000	0.000
90	A	1018	LYS	1	0.982	0.995	51.996	5.594	5.594	0.000	0.000	0.000	0.000
91	A	1019	ILE	0	-0.059	-0.012	52.900	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	1020	TYR	0	-0.008	-0.006	46.377	0.062	0.062	0.000	0.000	0.000	0.000
93	A	1021	LYS	1	0.945	0.977	52.173	5.650	5.650	0.000	0.000	0.000	0.000
94	A	1022	ASP	-1	-0.801	-0.893	47.332	-6.505	-6.505	0.000	0.000	0.000	0.000
95	A	1023	THR	0	-0.012	-0.028	44.543	0.024	0.024	0.000	0.000	0.000	0.000
96	A	1024	GLU	-1	-0.950	-0.977	47.138	-6.381	-6.381	0.000	0.000	0.000	0.000
97	A	1025	GLY	0	-0.025	0.004	49.568	0.136	0.136	0.000	0.000	0.000	0.000
98	A	1026	TYR	0	-0.062	-0.037	50.884	0.232	0.232	0.000	0.000	0.000	0.000
99	A	1027	TYR	0	-0.024	-0.007	51.944	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	1028	THR	0	-0.003	-0.011	47.986	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	1029	ILE	0	-0.031	-0.023	50.602	0.090	0.090	0.000	0.000	0.000	0.000
102	A	1030	GLY	0	0.036	0.010	49.070	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	1031	ILE	0	-0.008	0.001	42.574	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	1032	GLY	0	0.054	0.027	44.570	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	1033	HIS	1	0.929	0.985	45.532	6.276	6.276	0.000	0.000	0.000	0.000
106	A	1034	LEU	0	0.017	-0.008	48.751	0.122	0.122	0.000	0.000	0.000	0.000
107	A	1035	LEU	0	-0.055	-0.013	50.826	0.055	0.055	0.000	0.000	0.000	0.000
108	A	1036	THR	0	0.029	0.014	54.538	0.074	0.074	0.000	0.000	0.000	0.000
109	A	1037	LYS	1	0.982	0.995	52.728	5.843	5.843	0.000	0.000	0.000	0.000
110	A	1038	SER	0	-0.075	-0.042	55.870	0.053	0.053	0.000	0.000	0.000	0.000
111	A	1039	PRO	0	0.086	0.028	58.531	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	1040	SER	0	0.033	0.039	60.225	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	1041	LEU	0	0.050	0.006	58.836	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	1042	ASN	0	0.006	-0.020	60.888	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	1043	ALA	0	0.061	0.058	61.257	0.017	0.017	0.000	0.000	0.000	0.000
116	A	1044	ALA	0	0.031	0.008	57.045	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	1045	LYS	1	0.800	0.917	58.764	4.985	4.985	0.000	0.000	0.000	0.000
118	A	1046	SER	0	-0.025	-0.018	60.842	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1047	GLU	-1	-0.917	-0.966	57.587	-5.373	-5.373	0.000	0.000	0.000	0.000
120	A	1048	LEU	0	-0.048	-0.020	55.638	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	1049	ASP	-1	-0.787	-0.907	58.389	-5.132	-5.132	0.000	0.000	0.000	0.000
122	A	1050	LYS	1	0.905	0.954	59.926	5.273	5.273	0.000	0.000	0.000	0.000
123	A	1051	ALA	0	-0.048	-0.004	55.435	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	1052	ILE	0	-0.067	-0.034	54.732	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	1053	GLY	0	0.009	0.012	57.977	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	1054	ARG	1	0.842	0.910	58.071	5.450	5.450	0.000	0.000	0.000	0.000
127	A	1055	ASN	0	0.073	0.028	62.832	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	1056	THR	0	0.005	-0.016	58.635	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1057	ASN	0	-0.038	-0.026	61.042	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1058	GLY	0	-0.005	-0.001	58.878	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	1059	VAL	0	-0.014	-0.009	56.509	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	1060	ILE	0	-0.014	-0.002	51.737	0.075	0.075	0.000	0.000	0.000	0.000
133	A	1061	THR	0	0.042	0.004	53.762	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	1062	LYS	1	1.005	0.984	44.429	6.918	6.918	0.000	0.000	0.000	0.000
135	A	1063	ASP	-1	-0.853	-0.925	49.090	-6.374	-6.374	0.000	0.000	0.000	0.000
136	A	1064	GLU	-1	-0.805	-0.880	50.655	-5.660	-5.660	0.000	0.000	0.000	0.000
137	A	1065	ALA	0	-0.005	-0.004	48.700	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	1066	GLU	-1	-0.811	-0.888	44.378	-7.288	-7.288	0.000	0.000	0.000	0.000
139	A	1067	LYS	1	0.945	0.980	47.213	5.679	5.679	0.000	0.000	0.000	0.000
140	A	1068	LEU	0	-0.096	-0.046	49.645	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1069	PHE	0	0.000	0.020	40.167	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	1070	ASN	0	0.049	0.010	44.607	-0.215	-0.215	0.000	0.000	0.000	0.000
143	A	1071	GLN	0	0.020	0.018	45.684	0.015	0.015	0.000	0.000	0.000	0.000
144	A	1072	ASP	-1	-0.865	-0.932	46.086	-6.510	-6.510	0.000	0.000	0.000	0.000
145	A	1073	VAL	0	-0.043	-0.019	40.720	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	1074	ASP	-1	-0.898	-0.950	43.201	-7.013	-7.013	0.000	0.000	0.000	0.000
147	A	1075	ALA	0	-0.060	-0.033	45.348	0.008	0.008	0.000	0.000	0.000	0.000
148	A	1076	ALA	0	-0.005	0.003	42.030	0.022	0.022	0.000	0.000	0.000	0.000
149	A	1077	VAL	0	0.006	-0.007	40.230	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	1078	ARG	1	0.951	0.954	42.496	6.276	6.276	0.000	0.000	0.000	0.000
151	A	1079	GLY	0	-0.015	-0.007	45.787	0.051	0.051	0.000	0.000	0.000	0.000
152	A	1080	ILE	0	-0.022	-0.013	38.819	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1081	LEU	0	-0.003	-0.009	40.505	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	1082	ARG	1	0.906	0.959	43.878	6.354	6.354	0.000	0.000	0.000	0.000
155	A	1083	ASN	0	0.019	0.036	44.718	0.053	0.053	0.000	0.000	0.000	0.000
156	A	1084	ALA	0	0.047	0.014	44.546	-0.142	-0.142	0.000	0.000	0.000	0.000
157	A	1085	LYS	1	0.900	0.939	43.331	7.015	7.015	0.000	0.000	0.000	0.000
158	A	1086	LEU	0	-0.052	-0.023	40.473	-0.203	-0.203	0.000	0.000	0.000	0.000
159	A	1087	LYS	1	0.910	0.976	39.482	7.329	7.329	0.000	0.000	0.000	0.000
160	A	1088	PRO	0	0.029	0.019	38.989	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	1089	VAL	0	0.010	-0.009	34.523	-0.244	-0.244	0.000	0.000	0.000	0.000
162	A	1090	TYR	0	0.022	0.008	34.528	-0.323	-0.323	0.000	0.000	0.000	0.000
163	A	1091	ASP	-1	-0.842	-0.933	34.633	-8.303	-8.303	0.000	0.000	0.000	0.000
164	A	1092	SER	0	-0.024	-0.002	32.178	-0.189	-0.189	0.000	0.000	0.000	0.000
165	A	1093	LEU	0	-0.110	-0.037	30.085	-0.438	-0.438	0.000	0.000	0.000	0.000
166	A	1094	ASP	-1	-0.789	-0.879	26.323	-11.479	-11.479	0.000	0.000	0.000	0.000
167	A	1095	ALA	0	0.019	-0.011	28.572	0.234	0.234	0.000	0.000	0.000	0.000
168	A	1096	VAL	0	0.043	0.037	25.459	0.388	0.388	0.000	0.000	0.000	0.000
169	A	1097	ARG	1	0.883	0.919	22.994	12.494	12.494	0.000	0.000	0.000	0.000
170	A	1098	ARG	1	0.851	0.934	29.672	9.541	9.541	0.000	0.000	0.000	0.000
171	A	1099	ALA	0	0.029	0.015	31.726	0.328	0.328	0.000	0.000	0.000	0.000
172	A	1100	ALA	0	0.040	0.020	30.885	0.226	0.226	0.000	0.000	0.000	0.000
173	A	1101	LEU	0	-0.015	-0.011	32.962	0.218	0.218	0.000	0.000	0.000	0.000
174	A	1102	ILE	0	-0.008	-0.002	35.678	0.254	0.254	0.000	0.000	0.000	0.000
175	A	1103	ASN	0	0.022	0.023	35.376	0.348	0.348	0.000	0.000	0.000	0.000
176	A	1104	MET	0	-0.008	0.002	36.264	0.108	0.108	0.000	0.000	0.000	0.000
177	A	1105	VAL	0	-0.036	-0.011	38.847	0.214	0.214	0.000	0.000	0.000	0.000
178	A	1106	PHE	0	-0.014	0.001	40.795	0.174	0.174	0.000	0.000	0.000	0.000
179	A	1107	GLN	0	0.014	0.017	40.059	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	1108	MET	0	-0.065	-0.042	39.797	0.167	0.167	0.000	0.000	0.000	0.000
181	A	1109	GLY	0	0.044	0.037	44.345	0.173	0.173	0.000	0.000	0.000	0.000
182	A	1110	GLU	-1	-0.864	-0.964	44.862	-6.655	-6.655	0.000	0.000	0.000	0.000
183	A	1111	THR	0	-0.026	-0.026	45.225	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	1112	GLY	0	0.049	0.038	45.934	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	1113	VAL	0	0.036	0.014	39.788	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	1114	ALA	0	-0.011	-0.002	41.681	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	1115	GLY	0	0.022	0.011	43.973	0.062	0.062	0.000	0.000	0.000	0.000
188	A	1116	PHE	0	-0.051	-0.038	38.638	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	1117	THR	0	-0.013	-0.027	39.458	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	1118	ASN	0	0.009	0.015	38.082	0.020	0.020	0.000	0.000	0.000	0.000
191	A	1119	SER	0	0.086	0.019	35.081	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	1120	LEU	0	-0.021	0.016	34.638	-0.245	-0.245	0.000	0.000	0.000	0.000
193	A	1121	ARG	1	0.991	1.012	35.799	8.039	8.039	0.000	0.000	0.000	0.000
194	A	1122	MET	0	-0.027	-0.011	32.161	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	1123	LEU	0	0.027	-0.001	30.118	-0.293	-0.293	0.000	0.000	0.000	0.000
196	A	1124	GLN	0	-0.009	0.011	30.821	-0.195	-0.195	0.000	0.000	0.000	0.000
197	A	1125	GLN	0	-0.052	-0.037	30.803	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	1126	LYS	1	0.939	0.977	25.957	11.168	11.168	0.000	0.000	0.000	0.000
199	A	1127	ARG	1	0.928	0.980	26.075	9.442	9.442	0.000	0.000	0.000	0.000
200	A	1128	TRP	0	0.032	0.015	22.549	0.667	0.667	0.000	0.000	0.000	0.000
201	A	1129	ASP	-1	-0.894	-0.950	22.545	-12.899	-12.899	0.000	0.000	0.000	0.000
202	A	1130	GLU	-1	-0.899	-0.945	25.971	-9.834	-9.834	0.000	0.000	0.000	0.000
203	A	1131	ALA	0	0.023	0.007	29.320	0.305	0.305	0.000	0.000	0.000	0.000
204	A	1132	ALA	0	-0.021	-0.021	27.997	0.307	0.307	0.000	0.000	0.000	0.000
205	A	1133	VAL	0	0.037	0.028	29.627	0.170	0.170	0.000	0.000	0.000	0.000
206	A	1134	ASN	0	-0.029	-0.029	31.885	0.140	0.140	0.000	0.000	0.000	0.000
207	A	1135	LEU	0	-0.026	-0.012	32.273	0.283	0.283	0.000	0.000	0.000	0.000
208	A	1136	ALA	0	0.003	0.013	32.937	0.175	0.175	0.000	0.000	0.000	0.000
209	A	1137	LYS	1	0.928	0.983	34.920	8.259	8.259	0.000	0.000	0.000	0.000
210	A	1138	SER	0	-0.029	-0.021	38.316	0.094	0.094	0.000	0.000	0.000	0.000
211	A	1139	ARG	1	0.980	1.000	40.848	7.140	7.140	0.000	0.000	0.000	0.000
212	A	1140	TRP	0	0.079	0.036	34.971	0.042	0.042	0.000	0.000	0.000	0.000
213	A	1141	TYR	0	0.018	0.004	33.858	-0.206	-0.206	0.000	0.000	0.000	0.000
214	A	1142	ASN	0	-0.028	-0.046	38.777	-0.161	-0.161	0.000	0.000	0.000	0.000
215	A	1143	GLN	0	-0.001	0.005	41.230	0.075	0.075	0.000	0.000	0.000	0.000
216	A	1144	THR	0	0.018	0.014	39.540	0.087	0.087	0.000	0.000	0.000	0.000
217	A	1145	PRO	0	0.052	0.044	36.481	-0.233	-0.233	0.000	0.000	0.000	0.000
218	A	1146	ASN	0	0.036	0.004	34.908	-0.256	-0.256	0.000	0.000	0.000	0.000
219	A	1147	ARG	1	0.853	0.901	34.114	7.788	7.788	0.000	0.000	0.000	0.000
220	A	1148	ALA	0	-0.008	0.009	34.187	-0.227	-0.227	0.000	0.000	0.000	0.000
221	A	1149	LYS	1	0.947	0.959	30.690	9.449	9.449	0.000	0.000	0.000	0.000
222	A	1150	ARG	1	0.872	0.958	29.757	8.835	8.835	0.000	0.000	0.000	0.000
223	A	1151	VAL	0	0.044	0.046	29.648	-0.306	-0.306	0.000	0.000	0.000	0.000
224	A	1152	ILE	0	-0.003	-0.001	29.067	-0.299	-0.299	0.000	0.000	0.000	0.000
225	A	1153	THR	0	0.007	0.001	25.081	-0.349	-0.349	0.000	0.000	0.000	0.000
226	A	1154	THR	0	0.031	0.029	25.148	-0.526	-0.526	0.000	0.000	0.000	0.000
227	A	1155	PHE	0	-0.056	-0.044	26.898	-0.104	-0.104	0.000	0.000	0.000	0.000
228	A	1156	ARG	1	0.873	0.915	23.220	11.916	11.916	0.000	0.000	0.000	0.000
229	A	1157	THR	0	-0.015	-0.037	20.795	-0.389	-0.389	0.000	0.000	0.000	0.000
230	A	1158	GLY	0	-0.020	0.007	21.402	-0.469	-0.469	0.000	0.000	0.000	0.000
231	A	1159	THR	0	0.015	0.020	20.833	0.229	0.229	0.000	0.000	0.000	0.000
232	A	1160	TRP	0	0.033	-0.018	23.413	0.509	0.509	0.000	0.000	0.000	0.000
233	A	1161	ASP	-1	-0.836	-0.917	20.200	-14.222	-14.222	0.000	0.000	0.000	0.000
234	A	1162	ALA	0	0.015	0.023	23.661	0.117	0.117	0.000	0.000	0.000	0.000
235	A	1163	TYR	0	-0.044	-0.045	26.632	0.275	0.275	0.000	0.000	0.000	0.000
236	A	1164	LYS	1	0.782	0.924	21.784	13.592	13.592	0.000	0.000	0.000	0.000
237	A	1165	ASN	0	-0.005	-0.009	25.376	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	1166	LEU	0	0.032	0.030	27.057	-0.182	-0.182	0.000	0.000	0.000	0.000
239	A	180	GLY	0	0.019	0.003	29.102	0.399	0.399	0.000	0.000	0.000	0.000
240	A	181	ARG	1	0.892	0.944	25.293	11.699	11.699	0.000	0.000	0.000	0.000
241	A	182	ASP	-1	-0.915	-0.954	25.794	-11.289	-11.289	0.000	0.000	0.000	0.000
242	A	183	CYS	0	-0.065	-0.009	26.910	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	184	LEU	0	0.013	-0.004	21.887	-0.136	-0.136	0.000	0.000	0.000	0.000
244	A	185	VAL	0	0.037	0.025	16.858	0.264	0.264	0.000	0.000	0.000	0.000
245	A	186	LEU	0	-0.029	0.000	18.533	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	187	ASN	0	-0.044	-0.048	13.941	-0.821	-0.821	0.000	0.000	0.000	0.000
247	A	188	GLN	0	0.052	0.021	12.981	-0.603	-0.603	0.000	0.000	0.000	0.000
248	A	189	GLY	0	0.057	0.043	14.622	0.022	0.022	0.000	0.000	0.000	0.000
249	A	190	TYR	0	-0.028	-0.039	7.837	-0.904	-0.904	0.000	0.000	0.000	0.000
250	A	191	LEU	0	0.015	-0.003	9.114	-0.384	-0.384	0.000	0.000	0.000	0.000
251	A	192	SER	0	-0.010	0.025	12.628	0.595	0.595	0.000	0.000	0.000	0.000
252	A	193	GLU	-1	-0.834	-0.936	14.848	-15.456	-15.456	0.000	0.000	0.000	0.000
253	A	194	ALA	0	-0.012	-0.014	12.045	0.419	0.419	0.000	0.000	0.000	0.000
254	A	195	GLY	0	0.018	0.004	13.968	0.269	0.269	0.000	0.000	0.000	0.000
255	A	196	ALA	0	0.010	-0.003	15.760	0.759	0.759	0.000	0.000	0.000	0.000
256	A	197	SER	0	-0.012	0.008	16.354	0.362	0.362	0.000	0.000	0.000	0.000
257	A	198	LEU	0	-0.010	0.001	14.212	0.288	0.288	0.000	0.000	0.000	0.000
258	A	199	VAL	0	0.021	-0.006	17.389	0.633	0.633	0.000	0.000	0.000	0.000
259	A	200	ASP	-1	-0.782	-0.891	20.767	-12.634	-12.634	0.000	0.000	0.000	0.000
260	A	201	GLN	0	0.029	0.002	18.245	0.611	0.611	0.000	0.000	0.000	0.000
261	A	202	LYS	1	0.897	0.975	19.954	14.931	14.931	0.000	0.000	0.000	0.000
262	A	203	LEU	0	-0.045	-0.039	22.704	0.585	0.585	0.000	0.000	0.000	0.000
263	A	204	GLU	-1	-0.933	-0.948	24.664	-10.761	-10.761	0.000	0.000	0.000	0.000
264	A	205	LEU	0	-0.097	-0.048	25.509	0.546	0.546	0.000	0.000	0.000	0.000
265	A	206	ASN	0	0.039	0.025	24.478	0.045	0.045	0.000	0.000	0.000	0.000
266	A	207	ILE	0	-0.037	-0.018	25.520	0.409	0.409	0.000	0.000	0.000	0.000
267	A	208	VAL	0	-0.032	-0.010	19.898	0.065	0.065	0.000	0.000	0.000	0.000
268	A	209	PRO	0	-0.005	0.015	20.848	-0.375	-0.375	0.000	0.000	0.000	0.000
269	A	210	ARG	1	0.929	0.974	16.059	16.599	16.599	0.000	0.000	0.000	0.000
270	A	211	THR	0	0.025	0.010	13.831	-0.238	-0.238	0.000	0.000	0.000	0.000
271	A	212	LYS	1	0.908	0.975	10.098	22.416	22.416	0.000	0.000	0.000	0.000
272	A	213	VAL	0	-0.030	-0.020	5.262	0.530	0.530	0.000	0.000	0.000	0.000
273	A	214	VAL	0	0.043	0.029	6.874	-3.407	-3.407	0.000	0.000	0.000	0.000
274	A	215	TYR	0	-0.089	-0.054	2.085	-13.690	-11.572	4.176	-2.041	-4.252	-0.023
275	A	216	LEU	0	0.084	0.036	5.733	2.416	2.416	0.000	0.000	0.000	0.000
276	A	217	ALA	0	0.001	0.014	8.176	-0.720	-0.720	0.000	0.000	0.000	0.000
277	A	218	SER	0	0.059	0.016	10.338	1.043	1.043	0.000	0.000	0.000	0.000
278	A	219	GLU	-1	-0.840	-0.938	14.006	-15.456	-15.456	0.000	0.000	0.000	0.000
279	A	220	THR	0	-0.062	-0.037	17.143	0.113	0.113	0.000	0.000	0.000	0.000
280	A	221	PHE	0	-0.043	0.001	11.624	0.182	0.182	0.000	0.000	0.000	0.000
281	A	222	ASN	0	-0.065	-0.049	17.021	0.921	0.921	0.000	0.000	0.000	0.000
282	A	223	TYR	0	-0.032	-0.021	11.344	-0.483	-0.483	0.000	0.000	0.000	0.000
283	A	224	SER	0	-0.013	-0.008	16.669	1.256	1.256	0.000	0.000	0.000	0.000
284	A	225	ALA	0	0.063	0.015	18.940	-0.103	-0.103	0.000	0.000	0.000	0.000
285	A	226	ILE	0	-0.010	-0.017	18.523	0.047	0.047	0.000	0.000	0.000	0.000
286	A	227	ASP	-1	-0.865	-0.951	14.800	-20.336	-20.336	0.000	0.000	0.000	0.000
287	A	228	ARG	1	0.876	0.955	17.293	14.984	14.984	0.000	0.000	0.000	0.000
288	A	229	VAL	0	0.010	0.023	19.328	0.288	0.288	0.000	0.000	0.000	0.000
289	A	230	LYS	1	0.900	0.947	15.728	18.437	18.437	0.000	0.000	0.000	0.000
290	A	231	SER	0	0.020	0.031	15.995	-0.285	-0.285	0.000	0.000	0.000	0.000
291	A	232	ARG	1	0.919	0.973	17.104	14.506	14.506	0.000	0.000	0.000	0.000
292	A	251	ILE	0	-0.042	-0.034	12.909	-0.096	-0.096	0.000	0.000	0.000	0.000
293	A	252	GLY	0	0.065	0.035	12.804	0.495	0.495	0.000	0.000	0.000	0.000
294	A	253	LEU	0	-0.019	-0.008	12.795	-0.715	-0.715	0.000	0.000	0.000	0.000
295	A	254	PRO	0	0.018	0.014	9.417	-0.995	-0.995	0.000	0.000	0.000	0.000
296	A	255	PRO	0	0.024	0.015	5.020	1.282	1.282	0.000	0.000	0.000	0.000
297	A	256	LYS	1	0.754	0.888	7.551	18.026	18.026	0.000	0.000	0.000	0.000
298	A	257	VAL	0	0.021	0.015	5.121	-0.939	-0.939	0.000	0.000	0.000	0.000
299	A	258	GLY	0	0.036	0.015	7.252	3.764	3.764	0.000	0.000	0.000	0.000
300	A	259	SER	0	-0.034	0.015	9.267	-1.865	-1.865	0.000	0.000	0.000	0.000
301	A	260	PHE	0	-0.004	-0.008	11.391	0.787	0.787	0.000	0.000	0.000	0.000
302	A	261	GLN	0	0.019	-0.006	13.207	0.452	0.452	0.000	0.000	0.000	0.000
303	A	262	LEU	0	0.034	0.020	16.338	0.404	0.404	0.000	0.000	0.000	0.000
304	A	263	PHE	0	-0.030	-0.007	18.526	0.340	0.340	0.000	0.000	0.000	0.000
305	A	264	VAL	0	-0.015	-0.002	21.537	0.175	0.175	0.000	0.000	0.000	0.000
306	A	265	GLU	-1	-0.918	-0.965	24.937	-10.743	-10.743	0.000	0.000	0.000	0.000
307	A	266	GLY	0	-0.008	-0.009	28.153	0.102	0.102	0.000	0.000	0.000	0.000
308	A	267	TYR	0	-0.037	-0.019	28.454	0.279	0.279	0.000	0.000	0.000	0.000
309	A	268	LYS	1	0.920	0.962	31.580	8.907	8.907	0.000	0.000	0.000	0.000
310	A	269	ASP	-1	-0.772	-0.892	32.145	-9.018	-9.018	0.000	0.000	0.000	0.000
311	A	270	ALA	0	0.031	0.002	32.734	0.282	0.282	0.000	0.000	0.000	0.000
312	A	271	ASP	-1	-0.891	-0.959	34.548	-7.806	-7.806	0.000	0.000	0.000	0.000
313	A	272	TYR	0	-0.068	-0.024	36.699	0.365	0.365	0.000	0.000	0.000	0.000
314	A	273	TRP	0	-0.023	-0.020	35.474	0.356	0.356	0.000	0.000	0.000	0.000
315	A	274	LEU	0	-0.014	-0.005	37.225	0.214	0.214	0.000	0.000	0.000	0.000
316	A	275	ARG	1	0.931	0.974	40.011	7.784	7.784	0.000	0.000	0.000	0.000
317	A	276	ARG	1	0.918	0.960	41.796	7.653	7.653	0.000	0.000	0.000	0.000
318	A	277	PHE	0	-0.016	-0.017	39.200	0.068	0.068	0.000	0.000	0.000	0.000
319	A	278	GLU	-1	-0.970	-0.971	44.515	-6.696	-6.696	0.000	0.000	0.000	0.000
320	A	279	ALA	0	-0.046	-0.015	46.674	0.155	0.155	0.000	0.000	0.000	0.000
321	A	280	GLU	-1	-0.994	-0.996	47.065	-6.504	-6.504	0.000	0.000	0.000	0.000
322	A	281	PRO	0	-0.027	-0.013	47.286	-0.140	-0.140	0.000	0.000	0.000	0.000
323	A	282	LEU	0	-0.018	-0.002	41.743	0.046	0.046	0.000	0.000	0.000	0.000
324	A	283	PRO	0	0.046	0.023	46.326	0.098	0.098	0.000	0.000	0.000	0.000
325	A	284	GLU	-1	-0.897	-0.958	46.432	-6.861	-6.861	0.000	0.000	0.000	0.000
326	A	285	ASN	0	0.052	0.021	45.034	-0.171	-0.171	0.000	0.000	0.000	0.000
327	A	286	THR	0	0.013	0.007	41.882	-0.118	-0.118	0.000	0.000	0.000	0.000
328	A	287	ASN	0	0.009	-0.004	41.673	-0.272	-0.272	0.000	0.000	0.000	0.000
329	A	288	ARG	1	0.973	0.984	41.860	7.323	7.323	0.000	0.000	0.000	0.000
330	A	289	GLN	0	0.031	0.002	38.280	-0.171	-0.171	0.000	0.000	0.000	0.000
331	A	290	LEU	0	-0.009	0.008	36.595	-0.297	-0.297	0.000	0.000	0.000	0.000
332	A	291	LEU	0	-0.016	-0.016	36.766	-0.262	-0.262	0.000	0.000	0.000	0.000
333	A	292	LEU	0	0.034	0.025	36.594	-0.143	-0.143	0.000	0.000	0.000	0.000
334	A	293	GLN	0	0.037	0.017	31.636	-0.553	-0.553	0.000	0.000	0.000	0.000
335	A	294	PHE	0	-0.040	-0.019	32.433	-0.323	-0.323	0.000	0.000	0.000	0.000
336	A	295	GLU	-1	-0.783	-0.910	33.375	-8.556	-8.556	0.000	0.000	0.000	0.000
337	A	296	ARG	1	0.902	0.961	29.600	9.902	9.902	0.000	0.000	0.000	0.000
338	A	297	LEU	0	0.009	0.014	28.021	-0.400	-0.400	0.000	0.000	0.000	0.000
339	A	298	VAL	0	-0.027	-0.012	29.308	-0.239	-0.239	0.000	0.000	0.000	0.000
340	A	299	VAL	0	-0.006	-0.010	28.619	-0.095	-0.095	0.000	0.000	0.000	0.000
341	A	300	LEU	0	0.010	0.006	22.877	-0.238	-0.238	0.000	0.000	0.000	0.000
342	A	301	ASP	-1	-0.754	-0.871	26.159	-11.549	-11.549	0.000	0.000	0.000	0.000
343	A	302	TYR	0	0.024	0.021	27.346	-0.140	-0.140	0.000	0.000	0.000	0.000
344	A	303	ILE	0	0.019	0.023	24.496	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	304	ILE	0	-0.024	-0.008	21.624	-0.253	-0.253	0.000	0.000	0.000	0.000
346	A	305	ARG	1	0.877	0.951	23.751	10.210	10.210	0.000	0.000	0.000	0.000
347	A	306	ASN	0	-0.001	-0.021	24.895	-0.402	-0.402	0.000	0.000	0.000	0.000
348	A	307	THR	0	-0.095	-0.071	25.060	0.542	0.542	0.000	0.000	0.000	0.000
349	A	308	ASP	-1	-0.962	-0.977	26.011	-10.726	-10.726	0.000	0.000	0.000	0.000
350	A	309	ARG	1	0.801	0.878	24.441	11.518	11.518	0.000	0.000	0.000	0.000
351	A	310	GLY	0	0.044	0.029	29.131	0.401	0.401	0.000	0.000	0.000	0.000
352	A	311	ASN	0	-0.042	-0.049	31.360	-0.281	-0.281	0.000	0.000	0.000	0.000
353	A	312	ASP	-1	-0.858	-0.935	30.637	-9.983	-9.983	0.000	0.000	0.000	0.000
354	A	313	ASN	0	-0.005	0.000	26.208	-0.114	-0.114	0.000	0.000	0.000	0.000
355	A	314	TRP	0	-0.019	-0.019	26.803	-0.386	-0.386	0.000	0.000	0.000	0.000
356	A	315	LEU	0	-0.010	-0.001	27.052	0.346	0.346	0.000	0.000	0.000	0.000
357	A	316	ILE	0	-0.004	0.000	30.465	-0.088	-0.088	0.000	0.000	0.000	0.000
358	A	317	LYS	1	0.947	0.976	30.800	9.735	9.735	0.000	0.000	0.000	0.000
359	A	318	TYR	0	-0.020	-0.023	34.351	0.065	0.065	0.000	0.000	0.000	0.000
360	A	319	ASP	-1	-0.925	-0.942	36.493	-8.434	-8.434	0.000	0.000	0.000	0.000
361	A	331	ASP	-1	-0.981	-0.996	46.543	-6.606	-6.606	0.000	0.000	0.000	0.000
362	A	332	TRP	0	0.031	0.003	42.130	-0.088	-0.088	0.000	0.000	0.000	0.000
363	A	333	VAL	0	-0.011	-0.001	38.394	-0.041	-0.041	0.000	0.000	0.000	0.000
364	A	334	VAL	0	0.025	0.014	36.795	-0.229	-0.229	0.000	0.000	0.000	0.000
365	A	335	VAL	0	-0.018	-0.014	36.210	0.261	0.261	0.000	0.000	0.000	0.000
366	A	336	LYS	1	0.889	0.952	37.202	7.373	7.373	0.000	0.000	0.000	0.000
367	A	337	GLU	-1	-0.884	-0.945	35.818	-8.253	-8.253	0.000	0.000	0.000	0.000
368	A	338	PRO	0	-0.081	-0.023	33.827	0.204	0.204	0.000	0.000	0.000	0.000
369	A	339	VAL	0	0.052	0.021	36.713	-0.067	-0.067	0.000	0.000	0.000	0.000
370	A	340	ILE	0	0.010	-0.001	36.112	-0.102	-0.102	0.000	0.000	0.000	0.000
371	A	341	LYS	1	0.802	0.908	28.161	10.682	10.682	0.000	0.000	0.000	0.000
372	A	342	VAL	0	-0.011	-0.013	29.401	0.066	0.066	0.000	0.000	0.000	0.000
373	A	343	ALA	0	-0.010	-0.004	25.950	-0.302	-0.302	0.000	0.000	0.000	0.000
374	A	344	ALA	0	-0.004	-0.009	24.854	0.307	0.307	0.000	0.000	0.000	0.000
375	A	345	ILE	0	0.003	0.003	22.520	-0.633	-0.633	0.000	0.000	0.000	0.000
376	A	346	ASP	-1	-0.941	-0.972	21.347	-12.984	-12.984	0.000	0.000	0.000	0.000
377	A	347	ASN	0	0.067	0.038	19.665	0.971	0.971	0.000	0.000	0.000	0.000
378	A	348	GLY	0	-0.023	-0.016	18.111	-0.270	-0.270	0.000	0.000	0.000	0.000
379	A	349	LEU	0	-0.021	-0.010	18.959	-0.332	-0.332	0.000	0.000	0.000	0.000
380	A	350	ALA	0	-0.010	0.025	20.875	0.732	0.732	0.000	0.000	0.000	0.000
381	A	351	PHE	0	-0.023	-0.005	18.687	-0.584	-0.584	0.000	0.000	0.000	0.000
382	A	352	PRO	0	0.027	0.012	21.081	-0.403	-0.403	0.000	0.000	0.000	0.000
383	A	353	LEU	0	-0.036	-0.017	21.361	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	354	LYS	1	0.879	0.927	24.213	10.594	10.594	0.000	0.000	0.000	0.000
385	A	355	HIS	0	0.036	0.011	27.832	-0.147	-0.147	0.000	0.000	0.000	0.000
386	A	356	PRO	0	-0.077	-0.041	29.402	0.114	0.114	0.000	0.000	0.000	0.000
387	A	357	ASP	-1	-0.865	-0.912	31.823	-9.050	-9.050	0.000	0.000	0.000	0.000
388	A	358	SER	0	-0.026	-0.019	34.997	0.373	0.373	0.000	0.000	0.000	0.000
389	A	359	TRP	0	0.033	0.001	35.040	-0.133	-0.133	0.000	0.000	0.000	0.000
390	A	360	ARG	1	0.958	0.970	35.816	7.307	7.307	0.000	0.000	0.000	0.000
391	A	361	ALA	0	-0.011	0.012	34.645	0.030	0.030	0.000	0.000	0.000	0.000
392	A	362	TYR	0	-0.038	-0.021	30.471	-0.214	-0.214	0.000	0.000	0.000	0.000
393	A	363	PRO	0	0.005	0.010	32.341	-0.132	-0.132	0.000	0.000	0.000	0.000
394	A	364	PHE	0	0.042	0.015	29.163	-0.278	-0.278	0.000	0.000	0.000	0.000
395	A	365	TYR	0	0.016	0.013	33.206	0.316	0.316	0.000	0.000	0.000	0.000
396	A	366	TRP	0	0.035	0.003	30.783	0.467	0.467	0.000	0.000	0.000	0.000
397	A	367	ALA	0	0.010	0.005	35.859	0.190	0.190	0.000	0.000	0.000	0.000
398	A	368	TRP	0	-0.059	-0.033	37.072	0.183	0.183	0.000	0.000	0.000	0.000
399	A	369	LEU	0	-0.008	0.010	36.876	0.181	0.181	0.000	0.000	0.000	0.000
400	A	370	PRO	0	-0.008	-0.017	40.713	0.021	0.021	0.000	0.000	0.000	0.000
401	A	371	GLN	0	0.108	0.045	39.408	0.125	0.125	0.000	0.000	0.000	0.000
402	A	372	ALA	0	-0.015	0.009	38.535	-0.055	-0.055	0.000	0.000	0.000	0.000
403	A	373	LYS	1	0.928	0.954	40.049	7.066	7.066	0.000	0.000	0.000	0.000
404	A	374	VAL	0	-0.032	-0.005	42.425	0.166	0.166	0.000	0.000	0.000	0.000
405	A	375	PRO	0	-0.004	-0.012	41.752	-0.195	-0.195	0.000	0.000	0.000	0.000
406	A	376	PHE	0	0.018	0.011	35.253	-0.070	-0.070	0.000	0.000	0.000	0.000
407	A	377	SER	0	-0.032	-0.007	38.583	0.178	0.178	0.000	0.000	0.000	0.000
408	A	378	GLN	0	0.026	-0.014	39.531	-0.051	-0.051	0.000	0.000	0.000	0.000
409	A	379	GLU	-1	-0.899	-0.952	36.937	-8.447	-8.447	0.000	0.000	0.000	0.000
410	A	380	ILE	0	0.000	0.011	32.384	-0.266	-0.266	0.000	0.000	0.000	0.000
411	A	381	LYS	1	0.846	0.926	34.779	7.420	7.420	0.000	0.000	0.000	0.000
412	A	382	ASP	-1	-0.857	-0.930	36.380	-8.151	-8.151	0.000	0.000	0.000	0.000
413	A	383	LEU	0	-0.044	-0.004	30.036	-0.119	-0.119	0.000	0.000	0.000	0.000
414	A	384	ILE	0	0.000	-0.025	30.111	-0.339	-0.339	0.000	0.000	0.000	0.000
415	A	385	LEU	0	-0.029	-0.016	31.853	-0.186	-0.186	0.000	0.000	0.000	0.000
416	A	386	PRO	0	-0.017	-0.009	33.342	-0.065	-0.065	0.000	0.000	0.000	0.000
417	A	387	LYS	1	0.921	0.985	27.553	10.737	10.737	0.000	0.000	0.000	0.000
418	A	388	ILE	0	-0.033	-0.018	28.607	-0.177	-0.177	0.000	0.000	0.000	0.000
419	A	389	SER	0	-0.062	-0.028	30.552	0.187	0.187	0.000	0.000	0.000	0.000
420	A	390	ASP	-1	-0.874	-0.922	30.616	-10.192	-10.192	0.000	0.000	0.000	0.000
421	A	391	PRO	0	-0.002	-0.011	29.594	-0.428	-0.428	0.000	0.000	0.000	0.000
422	A	392	ASN	0	-0.014	-0.020	27.681	-0.360	-0.360	0.000	0.000	0.000	0.000
423	A	393	PHE	0	0.046	0.042	25.310	-0.584	-0.584	0.000	0.000	0.000	0.000
424	A	394	VAL	0	-0.021	-0.021	24.516	-0.601	-0.601	0.000	0.000	0.000	0.000
425	A	395	LYS	1	0.962	0.980	23.923	11.558	11.558	0.000	0.000	0.000	0.000
426	A	396	ASP	-1	-0.859	-0.920	21.717	-14.366	-14.366	0.000	0.000	0.000	0.000
427	A	397	LEU	0	-0.065	-0.035	20.028	-0.858	-0.858	0.000	0.000	0.000	0.000
428	A	398	GLU	-1	-0.988	-1.007	19.358	-14.504	-14.504	0.000	0.000	0.000	0.000
429	A	399	GLU	-1	-0.947	-0.981	18.265	-16.166	-16.166	0.000	0.000	0.000	0.000
430	A	400	ASP	-1	-0.847	-0.927	15.532	-19.084	-19.084	0.000	0.000	0.000	0.000
431	A	401	LEU	0	-0.037	-0.028	14.164	-1.688	-1.688	0.000	0.000	0.000	0.000
432	A	402	TYR	0	-0.052	-0.016	14.126	-1.448	-1.448	0.000	0.000	0.000	0.000
433	A	403	GLU	-1	-0.891	-0.959	11.244	-28.067	-28.067	0.000	0.000	0.000	0.000
434	A	404	LEU	0	-0.048	-0.019	9.122	-4.268	-4.268	0.000	0.000	0.000	0.000
435	A	405	PHE	0	-0.002	-0.028	9.424	-2.574	-2.574	0.000	0.000	0.000	0.000
436	A	406	LYS	1	0.929	0.967	9.697	25.872	25.872	0.000	0.000	0.000	0.000
437	A	407	LYS	1	0.855	0.945	4.957	37.666	37.666	0.000	0.000	0.000	0.000
438	A	408	ASP	-1	-0.846	-0.908	6.020	-30.386	-30.386	0.000	0.000	0.000	0.000
439	A	409	PRO	0	-0.013	-0.031	6.515	2.059	2.059	0.000	0.000	0.000	0.000
440	A	410	GLY	0	-0.041	-0.016	9.067	1.699	1.699	0.000	0.000	0.000	0.000
441	A	411	PHE	0	-0.042	0.006	11.530	1.880	1.880	0.000	0.000	0.000	0.000
442	A	412	ASP	-1	-0.824	-0.924	13.193	-14.901	-14.901	0.000	0.000	0.000	0.000
443	A	413	ARG	1	0.955	0.976	16.747	16.848	16.848	0.000	0.000	0.000	0.000
444	A	414	GLY	0	-0.014	-0.005	18.432	0.529	0.529	0.000	0.000	0.000	0.000
445	A	415	GLN	0	0.020	-0.010	18.281	-0.065	-0.065	0.000	0.000	0.000	0.000
446	A	416	PHE	0	0.034	0.022	17.326	0.365	0.365	0.000	0.000	0.000	0.000
447	A	417	HIS	0	-0.032	-0.019	19.346	0.640	0.640	0.000	0.000	0.000	0.000
448	A	418	LYS	1	0.959	0.989	22.743	12.048	12.048	0.000	0.000	0.000	0.000
449	A	419	GLN	0	0.001	0.005	17.718	0.025	0.025	0.000	0.000	0.000	0.000
450	A	420	ILE	0	0.015	0.018	19.833	0.420	0.420	0.000	0.000	0.000	0.000
451	A	421	ALA	0	0.017	0.019	23.243	0.457	0.457	0.000	0.000	0.000	0.000
452	A	422	VAL	0	0.007	-0.004	25.751	0.519	0.519	0.000	0.000	0.000	0.000
453	A	423	MET	0	-0.001	0.016	22.655	0.202	0.202	0.000	0.000	0.000	0.000
454	A	424	ARG	1	0.958	0.969	25.875	11.651	11.651	0.000	0.000	0.000	0.000
455	A	425	GLY	0	-0.012	-0.001	28.040	0.386	0.386	0.000	0.000	0.000	0.000
456	A	426	GLN	0	-0.056	-0.050	28.015	0.603	0.603	0.000	0.000	0.000	0.000
457	A	427	ILE	0	0.036	0.015	26.022	0.300	0.300	0.000	0.000	0.000	0.000
458	A	428	LEU	0	-0.040	0.003	30.367	0.299	0.299	0.000	0.000	0.000	0.000
459	A	429	ASN	0	0.019	-0.014	33.466	0.370	0.370	0.000	0.000	0.000	0.000
460	A	430	LEU	0	-0.010	-0.001	30.800	0.261	0.261	0.000	0.000	0.000	0.000
461	A	431	THR	0	0.002	-0.013	33.250	0.200	0.200	0.000	0.000	0.000	0.000
462	A	432	GLN	0	-0.036	-0.021	35.430	0.070	0.070	0.000	0.000	0.000	0.000
463	A	433	ALA	0	0.003	0.000	37.024	0.237	0.237	0.000	0.000	0.000	0.000
464	A	434	LEU	0	0.013	0.002	34.141	0.222	0.222	0.000	0.000	0.000	0.000
465	A	435	LYS	1	0.906	0.951	38.352	8.379	8.379	0.000	0.000	0.000	0.000
466	A	436	ASP	-1	-0.909	-0.941	41.147	-7.102	-7.102	0.000	0.000	0.000	0.000
467	A	437	ASN	0	-0.057	-0.021	42.144	0.162	0.162	0.000	0.000	0.000	0.000
468	A	438	LYS	1	0.973	0.988	41.309	7.401	7.401	0.000	0.000	0.000	0.000
469	A	439	SER	0	0.013	0.011	40.920	-0.146	-0.146	0.000	0.000	0.000	0.000
470	A	440	PRO	0	0.027	0.014	36.724	-0.078	-0.078	0.000	0.000	0.000	0.000
471	A	441	LEU	0	-0.031	-0.012	38.004	-0.098	-0.098	0.000	0.000	0.000	0.000
472	A	442	HIS	0	-0.012	-0.021	40.384	-0.052	-0.052	0.000	0.000	0.000	0.000
473	A	443	LEU	0	0.014	0.022	33.928	0.030	0.030	0.000	0.000	0.000	0.000
474	A	444	VAL	0	-0.047	-0.032	34.890	-0.121	-0.121	0.000	0.000	0.000	0.000
475	A	445	GLN	0	-0.042	-0.019	37.140	0.053	0.053	0.000	0.000	0.000	0.000
476	A	446	MET	0	-0.050	-0.001	37.838	0.116	0.116	0.000	0.000	0.000	0.000
477	A	447	PRO	0	-0.003	-0.007	37.863	-0.188	-0.188	0.000	0.000	0.000	0.000
478	A	448	PRO	0	-0.003	-0.001	33.589	-0.093	-0.093	0.000	0.000	0.000	0.000
479	A	449	VAL	0	0.036	0.040	33.411	0.127	0.127	0.000	0.000	0.000	0.000
480	A	450	ILE	0	-0.042	-0.016	29.770	-0.350	-0.350	0.000	0.000	0.000	0.000
481	A	451	VAL	0	0.004	0.003	29.944	0.316	0.316	0.000	0.000	0.000	0.000
482	A	452	GLU	-1	-0.940	-0.972	29.003	-10.882	-10.882	0.000	0.000	0.000	0.000
483	A	453	THR	0	-0.027	-0.018	27.452	0.247	0.247	0.000	0.000	0.000	0.000
484	A	454	ALA	0	0.015	0.007	29.566	-0.102	-0.102	0.000	0.000	0.000	0.000
485	A	455	ARG	1	0.963	0.988	24.652	11.840	11.840	0.000	0.000	0.000	0.000

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