FMO DATABASE

FMODB ID: 2JN3R

Calculation Name: 1Z0H-A-Xray372

Preferred Name: Botulinum neurotoxin type B

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Z0H

Chain ID: A

ChEMBL ID: CHEMBL1075064

UniProt ID: P10844

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8891188.238766
FMO2-HF: Nuclear repulsion	8708738.243278
FMO2-HF: Total energy	-182449.995488
FMO2-MP2: Total energy	-182991.322518

3D Structure Molmil

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:853:ASN)

Summations of interaction energy for fragment #1(A:853:ASN)

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.
-9.039	-4.286	5.493	-3.442	-6.802	-0.018

Interaction energy analysis for fragmet #1(A:853:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.006

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	855	TYR	0	0.099	0.047	2.266	-7.263	-3.785	5.426	-2.960	-5.943	-0.014
4	A	856	ASN	0	-0.017	-0.015	3.110	-1.457	-0.182	0.067	-0.482	-0.859	-0.004
5	A	857	SER	0	0.025	0.000	5.777	0.720	0.720	0.000	0.000	0.000	0.000
6	A	858	GLU	-1	-0.843	-0.903	7.853	-1.584	-1.584	0.000	0.000	0.000	0.000
7	A	859	ILE	0	-0.015	-0.005	9.816	0.275	0.275	0.000	0.000	0.000	0.000
8	A	860	LEU	0	-0.022	-0.016	10.979	0.185	0.185	0.000	0.000	0.000	0.000
9	A	861	ASN	0	0.000	0.008	11.501	0.241	0.241	0.000	0.000	0.000	0.000
10	A	862	ASN	0	-0.018	-0.024	14.716	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	863	ILE	0	-0.025	0.016	16.557	0.029	0.029	0.000	0.000	0.000	0.000
12	A	864	ILE	0	-0.035	-0.034	18.947	0.040	0.040	0.000	0.000	0.000	0.000
13	A	865	LEU	0	0.001	0.006	21.794	0.030	0.030	0.000	0.000	0.000	0.000
14	A	866	ASN	0	-0.006	-0.018	16.198	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	867	LEU	0	-0.010	0.014	20.361	0.043	0.043	0.000	0.000	0.000	0.000
16	A	868	ARG	1	0.900	0.952	14.385	0.034	0.034	0.000	0.000	0.000	0.000
17	A	869	TYR	0	0.032	0.012	20.845	0.021	0.021	0.000	0.000	0.000	0.000
18	A	870	LYS	1	0.840	0.897	20.746	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.868	-0.916	22.950	0.214	0.214	0.000	0.000	0.000	0.000
20	A	872	ASN	0	-0.020	-0.010	25.903	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	873	ASN	0	0.068	0.041	26.553	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	874	LEU	0	-0.009	-0.006	24.535	0.001	0.001	0.000	0.000	0.000	0.000
23	A	875	ILE	0	0.002	-0.006	21.789	0.006	0.006	0.000	0.000	0.000	0.000
24	A	876	ASP	-1	-0.727	-0.853	22.319	0.012	0.012	0.000	0.000	0.000	0.000
25	A	877	LEU	0	-0.061	-0.034	17.326	0.030	0.030	0.000	0.000	0.000	0.000
26	A	878	SER	0	-0.069	-0.047	17.832	0.026	0.026	0.000	0.000	0.000	0.000
27	A	879	GLY	0	0.010	0.011	18.975	0.005	0.005	0.000	0.000	0.000	0.000
28	A	880	TYR	0	-0.047	-0.032	20.475	0.015	0.015	0.000	0.000	0.000	0.000
29	A	881	GLY	0	-0.041	-0.005	23.490	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	882	ALA	0	0.014	0.016	25.414	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	883	LYS	1	0.881	0.933	27.523	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	884	VAL	0	-0.013	-0.016	26.489	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	885	GLU	-1	-0.822	-0.884	29.894	0.033	0.033	0.000	0.000	0.000	0.000
34	A	886	VAL	0	0.030	0.006	29.387	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	887	TYR	0	-0.072	-0.064	32.684	0.005	0.005	0.000	0.000	0.000	0.000
36	A	888	ASP	-1	-0.859	-0.942	35.301	0.024	0.024	0.000	0.000	0.000	0.000
37	A	889	GLY	0	-0.022	0.000	37.265	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	890	VAL	0	-0.074	-0.017	31.304	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	891	GLU	-1	-0.906	-0.933	32.031	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	892	LEU	0	0.018	-0.007	27.656	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	893	ASN	0	0.019	0.010	25.703	0.010	0.010	0.000	0.000	0.000	0.000
42	A	894	ASP	-1	-0.772	-0.892	22.734	0.030	0.030	0.000	0.000	0.000	0.000
43	A	895	LYS	1	0.831	0.922	21.242	0.018	0.018	0.000	0.000	0.000	0.000
44	A	896	ASN	0	-0.030	-0.039	19.535	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	897	GLN	0	-0.044	0.003	22.383	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	898	PHE	0	0.020	0.010	25.535	0.017	0.017	0.000	0.000	0.000	0.000
47	A	899	LYS	1	0.853	0.920	28.589	0.032	0.032	0.000	0.000	0.000	0.000
48	A	900	LEU	0	-0.019	0.001	32.078	0.010	0.010	0.000	0.000	0.000	0.000
49	A	901	THR	0	0.054	-0.001	34.739	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	902	SER	0	-0.019	-0.035	38.311	0.001	0.001	0.000	0.000	0.000	0.000
51	A	903	SER	0	-0.017	0.002	40.717	0.003	0.003	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.032	0.009	40.910	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	905	ASN	0	-0.008	-0.013	40.586	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	906	SER	0	-0.021	-0.012	36.607	0.002	0.002	0.000	0.000	0.000	0.000
55	A	907	LYS	1	0.903	0.956	35.605	0.001	0.001	0.000	0.000	0.000	0.000
56	A	908	ILE	0	0.020	0.003	29.320	0.009	0.009	0.000	0.000	0.000	0.000
57	A	909	ARG	1	0.777	0.884	33.180	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	910	VAL	0	0.020	0.017	28.202	0.010	0.010	0.000	0.000	0.000	0.000
59	A	911	THR	0	0.010	0.001	31.392	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	912	GLN	0	-0.052	-0.036	29.447	0.004	0.004	0.000	0.000	0.000	0.000
61	A	913	ASN	0	0.031	0.016	28.727	0.012	0.012	0.000	0.000	0.000	0.000
62	A	914	GLN	0	0.073	0.061	32.529	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	915	ASN	0	-0.006	0.003	35.873	0.004	0.004	0.000	0.000	0.000	0.000
64	A	916	ILE	0	-0.005	-0.011	37.514	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	917	ILE	0	0.022	0.017	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	918	PHE	0	0.057	0.032	38.093	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	919	ASN	0	-0.003	0.009	38.766	0.005	0.005	0.000	0.000	0.000	0.000
68	A	920	SER	0	0.014	0.007	33.235	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	921	VAL	0	-0.005	-0.005	33.910	0.000	0.000	0.000	0.000	0.000	0.000
70	A	922	PHE	0	-0.005	0.002	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	923	LEU	0	-0.016	0.002	29.654	0.005	0.005	0.000	0.000	0.000	0.000
72	A	924	ASP	-1	-0.835	-0.937	26.087	-0.256	-0.256	0.000	0.000	0.000	0.000
73	A	925	PHE	0	-0.059	-0.033	25.372	0.008	0.008	0.000	0.000	0.000	0.000
74	A	926	SER	0	-0.011	-0.030	22.591	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	927	VAL	0	-0.012	0.005	24.313	0.017	0.017	0.000	0.000	0.000	0.000
76	A	928	SER	0	-0.031	-0.022	20.863	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	929	PHE	0	0.028	0.006	22.812	0.037	0.037	0.000	0.000	0.000	0.000
78	A	930	TRP	0	0.008	0.020	19.165	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	931	ILE	0	-0.019	-0.028	24.335	0.027	0.027	0.000	0.000	0.000	0.000
80	A	932	ARG	1	0.835	0.915	28.010	0.102	0.102	0.000	0.000	0.000	0.000
81	A	933	ILE	0	0.003	0.003	30.474	0.013	0.013	0.000	0.000	0.000	0.000
82	A	934	PRO	0	0.012	0.026	34.112	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	935	LYS	1	0.801	0.897	36.768	0.091	0.091	0.000	0.000	0.000	0.000
84	A	936	TYR	0	-0.015	0.004	39.382	0.008	0.008	0.000	0.000	0.000	0.000
85	A	937	LYS	1	1.030	1.014	42.333	0.068	0.068	0.000	0.000	0.000	0.000
86	A	938	ASN	0	0.015	-0.019	45.665	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	939	ASP	-1	-0.905	-0.952	48.241	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	940	GLY	0	0.048	0.026	48.661	0.003	0.003	0.000	0.000	0.000	0.000
89	A	941	ILE	0	-0.075	-0.038	46.678	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	942	GLN	0	0.009	0.000	48.048	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	943	ASN	0	0.070	0.030	48.214	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	944	TYR	0	-0.017	0.017	39.183	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	945	ILE	0	-0.033	-0.028	44.355	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	946	HIS	0	-0.040	-0.026	46.026	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	947	ASN	0	-0.045	-0.015	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	948	GLU	-1	-0.852	-0.915	41.424	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	949	TYR	0	-0.021	-0.011	37.663	0.006	0.006	0.000	0.000	0.000	0.000
98	A	950	THR	0	-0.024	-0.025	37.515	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	951	ILE	0	-0.007	0.000	32.249	0.006	0.006	0.000	0.000	0.000	0.000
100	A	952	ILE	0	0.020	0.006	29.690	0.007	0.007	0.000	0.000	0.000	0.000
101	A	953	ASN	0	-0.030	-0.024	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	954	CYS	0	-0.022	0.011	32.949	0.008	0.008	0.000	0.000	0.000	0.000
103	A	955	MET	0	0.013	0.013	35.059	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	956	LYS	1	0.860	0.915	37.285	0.033	0.033	0.000	0.000	0.000	0.000
105	A	957	ASN	0	-0.040	-0.030	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	958	ASN	0	-0.030	-0.014	42.892	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	959	SER	0	0.037	0.035	39.422	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	960	GLY	0	0.043	0.004	36.022	0.006	0.006	0.000	0.000	0.000	0.000
109	A	961	TRP	0	0.005	-0.007	30.091	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	962	LYS	1	0.889	0.946	34.895	0.109	0.109	0.000	0.000	0.000	0.000
111	A	963	ILE	0	0.014	0.010	29.865	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	964	SER	0	-0.054	-0.052	34.441	0.010	0.010	0.000	0.000	0.000	0.000
113	A	965	ILE	0	0.020	0.014	34.059	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	966	ARG	1	0.941	0.983	38.157	0.115	0.115	0.000	0.000	0.000	0.000
115	A	967	GLY	0	0.041	0.018	41.192	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	968	ASN	0	-0.104	-0.055	38.490	0.005	0.005	0.000	0.000	0.000	0.000
117	A	969	ARG	1	0.821	0.899	37.591	0.126	0.126	0.000	0.000	0.000	0.000
118	A	970	ILE	0	0.026	0.018	31.623	0.009	0.009	0.000	0.000	0.000	0.000
119	A	971	ILE	0	-0.055	-0.049	35.283	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	972	TRP	0	0.017	0.031	30.194	0.007	0.007	0.000	0.000	0.000	0.000
121	A	973	THR	0	-0.041	-0.032	34.364	0.001	0.001	0.000	0.000	0.000	0.000
122	A	974	LEU	0	-0.012	0.009	32.840	0.003	0.003	0.000	0.000	0.000	0.000
123	A	975	ILE	0	0.016	-0.004	36.869	0.002	0.002	0.000	0.000	0.000	0.000
124	A	976	ASP	-1	-0.710	-0.847	39.228	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	977	ILE	0	-0.007	-0.020	40.427	0.006	0.006	0.000	0.000	0.000	0.000
126	A	978	ASN	0	-0.081	-0.028	42.596	0.010	0.010	0.000	0.000	0.000	0.000
127	A	979	GLY	0	0.011	0.021	44.003	0.003	0.003	0.000	0.000	0.000	0.000
128	A	980	LYS	1	0.844	0.931	43.150	0.102	0.102	0.000	0.000	0.000	0.000
129	A	981	THR	0	0.010	-0.009	41.309	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	982	LYS	1	0.803	0.890	38.503	0.135	0.135	0.000	0.000	0.000	0.000
131	A	983	SER	0	-0.006	-0.024	37.516	0.004	0.004	0.000	0.000	0.000	0.000
132	A	984	VAL	0	-0.006	0.024	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	985	PHE	0	0.005	-0.016	35.106	0.004	0.004	0.000	0.000	0.000	0.000
134	A	986	PHE	0	0.077	0.065	32.109	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	987	GLU	-1	-0.837	-0.899	34.466	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	988	TYR	0	0.041	0.039	34.354	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	989	ASN	0	0.039	0.004	36.766	0.019	0.019	0.000	0.000	0.000	0.000
138	A	990	ILE	0	0.013	0.014	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	991	ARG	1	0.920	0.963	41.841	0.114	0.114	0.000	0.000	0.000	0.000
140	A	992	GLU	-1	-0.869	-0.919	38.216	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	993	ASP	-1	-0.821	-0.885	41.455	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	994	ILE	0	0.036	0.006	35.726	0.006	0.006	0.000	0.000	0.000	0.000
143	A	995	SER	0	0.039	0.030	35.971	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	996	GLU	-1	-0.803	-0.895	30.622	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	997	TYR	0	-0.032	-0.016	29.198	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	998	ILE	0	-0.004	-0.003	32.507	0.007	0.007	0.000	0.000	0.000	0.000
147	A	999	ASN	0	-0.030	-0.023	33.854	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1000	ARG	1	0.779	0.880	29.673	0.211	0.211	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.077	-0.032	25.225	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	1002	PHE	0	-0.001	0.015	25.656	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	1003	PHE	0	-0.014	-0.008	19.427	0.014	0.014	0.000	0.000	0.000	0.000
152	A	1004	VAL	0	0.024	0.014	23.992	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	1005	THR	0	-0.026	-0.018	21.789	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	1006	ILE	0	0.006	0.019	24.560	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1007	THR	0	-0.040	-0.019	23.574	0.006	0.006	0.000	0.000	0.000	0.000
156	A	1008	ASN	0	0.012	-0.007	26.369	0.026	0.026	0.000	0.000	0.000	0.000
157	A	1009	ASN	0	0.055	0.032	27.763	0.013	0.013	0.000	0.000	0.000	0.000
158	A	1010	LEU	0	0.032	0.003	29.635	0.012	0.012	0.000	0.000	0.000	0.000
159	A	1011	ASN	0	-0.022	-0.017	32.315	0.021	0.021	0.000	0.000	0.000	0.000
160	A	1012	ASN	0	-0.019	-0.006	31.219	0.012	0.012	0.000	0.000	0.000	0.000
161	A	1013	ALA	0	0.049	0.050	30.962	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	1014	LYS	1	0.847	0.905	26.976	0.329	0.329	0.000	0.000	0.000	0.000
163	A	1015	ILE	0	0.009	0.010	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1016	TYR	0	-0.014	-0.031	24.167	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	0.008	-0.005	26.157	0.012	0.012	0.000	0.000	0.000	0.000
166	A	1018	ASN	0	-0.007	-0.012	23.211	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	1019	GLY	0	0.069	0.047	21.329	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	1020	LYS	1	0.823	0.910	22.002	0.293	0.293	0.000	0.000	0.000	0.000
169	A	1021	LEU	0	-0.036	-0.016	25.116	0.025	0.025	0.000	0.000	0.000	0.000
170	A	1022	GLU	-1	-0.870	-0.917	27.506	-0.292	-0.292	0.000	0.000	0.000	0.000
171	A	1023	SER	0	-0.028	-0.038	30.920	0.014	0.014	0.000	0.000	0.000	0.000
172	A	1024	ASN	0	-0.027	-0.037	31.372	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	1025	THR	0	-0.037	-0.017	33.395	0.009	0.009	0.000	0.000	0.000	0.000
174	A	1026	ASP	-1	-0.812	-0.877	35.143	-0.176	-0.176	0.000	0.000	0.000	0.000
175	A	1027	ILE	0	-0.021	-0.040	33.142	0.014	0.014	0.000	0.000	0.000	0.000
176	A	1028	LYS	1	0.942	0.973	36.450	0.181	0.181	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.917	-0.940	38.292	-0.121	-0.121	0.000	0.000	0.000	0.000
178	A	1030	ILE	0	-0.132	-0.048	37.208	0.010	0.010	0.000	0.000	0.000	0.000
179	A	1031	ARG	1	0.925	0.955	39.007	0.094	0.094	0.000	0.000	0.000	0.000
180	A	1032	GLU	-1	-0.853	-0.937	37.273	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	1033	VAL	0	0.012	0.015	34.797	0.006	0.006	0.000	0.000	0.000	0.000
182	A	1034	ILE	0	-0.034	-0.017	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1035	ALA	0	0.017	0.006	31.092	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1036	ASN	0	-0.087	-0.082	31.963	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1037	GLY	0	0.011	0.016	33.656	0.011	0.011	0.000	0.000	0.000	0.000
186	A	1038	GLU	-1	-0.796	-0.868	33.807	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	1039	ILE	0	-0.029	-0.018	28.955	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	1040	ILE	0	-0.022	-0.018	32.950	0.009	0.009	0.000	0.000	0.000	0.000
189	A	1041	PHE	0	0.005	-0.004	27.910	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	1042	LYS	1	0.878	0.898	33.588	0.051	0.051	0.000	0.000	0.000	0.000
191	A	1043	LEU	0	-0.028	0.014	35.949	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	1044	ASP	-1	-0.910	-0.941	38.833	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	1045	GLY	0	0.087	0.034	41.743	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	1046	ASP	-1	-0.925	-0.943	44.671	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	1047	ILE	0	-0.010	-0.003	41.498	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	1048	ASP	-1	-0.801	-0.873	44.864	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	1049	ARG	1	0.977	0.973	44.355	0.031	0.031	0.000	0.000	0.000	0.000
198	A	1050	THR	0	-0.080	-0.056	43.270	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1051	GLN	0	-0.019	0.003	39.383	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	1052	PHE	0	0.005	-0.010	34.816	0.005	0.005	0.000	0.000	0.000	0.000
201	A	1053	ILE	0	-0.018	-0.006	31.879	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	1054	TRP	0	-0.003	0.022	29.163	0.009	0.009	0.000	0.000	0.000	0.000
203	A	1055	MET	0	-0.002	-0.012	27.217	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.918	0.959	19.668	0.164	0.164	0.000	0.000	0.000	0.000
205	A	1057	TYR	0	-0.045	-0.026	16.696	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1058	PHE	0	0.041	0.028	20.891	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	1059	SER	0	-0.009	-0.010	20.049	0.006	0.006	0.000	0.000	0.000	0.000
208	A	1060	ILE	0	0.007	0.011	22.023	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	1061	PHE	0	-0.001	-0.008	16.705	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1062	ASN	0	0.002	0.007	22.018	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	1063	THR	0	0.087	0.037	19.634	0.012	0.012	0.000	0.000	0.000	0.000
212	A	1064	GLU	-1	-0.775	-0.824	23.132	-0.343	-0.343	0.000	0.000	0.000	0.000
213	A	1065	LEU	0	-0.060	-0.029	17.982	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	1066	SER	0	0.064	0.028	17.155	0.014	0.014	0.000	0.000	0.000	0.000
215	A	1067	GLN	0	0.030	-0.006	19.105	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	1068	SER	0	0.045	0.022	14.850	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	1069	ASN	0	0.010	0.007	13.409	0.052	0.052	0.000	0.000	0.000	0.000
218	A	1070	ILE	0	-0.038	-0.021	15.641	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	1071	GLU	-1	-0.826	-0.912	16.643	-0.725	-0.725	0.000	0.000	0.000	0.000
220	A	1072	GLU	-1	-0.869	-0.935	10.709	-1.841	-1.841	0.000	0.000	0.000	0.000
221	A	1073	ARG	1	0.831	0.912	13.491	0.636	0.636	0.000	0.000	0.000	0.000
222	A	1074	TYR	0	-0.003	0.007	14.991	0.077	0.077	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.879	0.939	13.856	1.075	1.075	0.000	0.000	0.000	0.000
224	A	1076	ILE	0	-0.017	-0.015	9.488	0.097	0.097	0.000	0.000	0.000	0.000
225	A	1077	GLN	0	-0.067	-0.032	12.872	0.139	0.139	0.000	0.000	0.000	0.000
226	A	1078	SER	0	0.024	-0.002	15.728	0.112	0.112	0.000	0.000	0.000	0.000
227	A	1079	TYR	0	-0.062	-0.021	12.524	0.039	0.039	0.000	0.000	0.000	0.000
228	A	1080	SER	0	-0.009	-0.001	15.088	0.058	0.058	0.000	0.000	0.000	0.000
229	A	1081	GLU	-1	-0.877	-0.921	16.161	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	1082	TYR	0	0.020	0.011	17.449	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	1083	LEU	0	0.018	0.013	20.645	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	1084	LYS	1	0.868	0.919	19.139	0.325	0.325	0.000	0.000	0.000	0.000
233	A	1085	ASP	-1	-0.803	-0.922	25.119	-0.126	-0.126	0.000	0.000	0.000	0.000
234	A	1086	PHE	0	0.025	-0.001	28.130	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	1087	TRP	0	-0.035	-0.020	30.238	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	1088	GLY	0	0.046	0.019	25.943	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	1089	ASN	0	-0.045	-0.011	24.772	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1090	PRO	0	0.005	0.005	23.572	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	1091	LEU	0	-0.024	-0.006	25.219	0.012	0.012	0.000	0.000	0.000	0.000
240	A	1092	MET	0	-0.047	-0.030	26.947	0.006	0.006	0.000	0.000	0.000	0.000
241	A	1093	TYR	0	-0.041	-0.056	27.573	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	1094	ASN	0	-0.013	-0.012	32.015	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1095	LYS	1	0.950	1.002	30.806	0.084	0.084	0.000	0.000	0.000	0.000
244	A	1096	GLU	-1	-0.935	-0.976	35.664	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	1097	TYR	0	-0.021	-0.025	30.423	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	1098	TYR	0	0.021	0.032	36.916	0.007	0.007	0.000	0.000	0.000	0.000
247	A	1099	MET	0	-0.023	0.002	34.868	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	1100	PHE	0	0.014	0.002	33.233	0.005	0.005	0.000	0.000	0.000	0.000
249	A	1101	ASN	0	0.017	-0.014	34.644	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	1102	ALA	0	0.006	-0.003	31.679	0.002	0.002	0.000	0.000	0.000	0.000
251	A	1103	GLY	0	-0.007	0.009	33.743	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	1104	ASN	0	-0.069	-0.034	35.859	0.002	0.002	0.000	0.000	0.000	0.000
253	A	1105	LYS	1	0.909	0.958	37.065	0.189	0.189	0.000	0.000	0.000	0.000
254	A	1106	ASN	0	-0.035	-0.047	38.484	0.004	0.004	0.000	0.000	0.000	0.000
255	A	1107	SER	0	0.005	0.006	41.114	0.008	0.008	0.000	0.000	0.000	0.000
256	A	1108	TYR	0	-0.031	0.000	40.961	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	1109	ILE	0	0.029	0.019	39.251	0.002	0.002	0.000	0.000	0.000	0.000
258	A	1110	LYS	1	0.885	0.955	43.539	0.069	0.069	0.000	0.000	0.000	0.000
259	A	1111	LEU	0	0.003	0.006	46.982	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	1112	LYS	1	0.855	0.929	48.625	0.066	0.066	0.000	0.000	0.000	0.000
261	A	1113	LYS	1	0.853	0.903	51.404	0.051	0.051	0.000	0.000	0.000	0.000
262	A	1114	ASP	-1	-0.818	-0.901	54.841	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	1115	SER	0	-0.033	-0.008	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1116	PRO	0	0.056	0.054	49.962	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1117	VAL	0	0.046	0.024	47.354	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	1118	GLY	0	0.050	0.031	45.318	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1119	GLU	-1	-0.873	-0.937	46.090	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	1120	ILE	0	-0.015	-0.017	42.428	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1121	LEU	0	-0.010	0.009	45.877	0.002	0.002	0.000	0.000	0.000	0.000
270	A	1122	THR	0	0.004	-0.011	45.591	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1123	ARG	1	0.817	0.921	39.592	0.126	0.126	0.000	0.000	0.000	0.000
272	A	1124	SER	0	-0.019	-0.023	45.816	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1125	LYS	1	0.926	0.947	46.671	0.089	0.089	0.000	0.000	0.000	0.000
274	A	1126	TYR	0	0.024	0.008	47.165	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1127	ASN	0	0.040	0.009	48.845	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1128	GLN	0	-0.043	-0.004	51.705	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1129	ASN	0	0.038	0.014	53.411	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	1130	SER	0	0.017	0.024	50.134	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1131	LYS	1	0.986	0.978	51.388	0.071	0.071	0.000	0.000	0.000	0.000
280	A	1132	TYR	0	0.006	-0.004	47.513	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	1133	ILE	0	-0.043	-0.023	44.878	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	1134	ASN	0	-0.084	-0.061	45.147	0.009	0.009	0.000	0.000	0.000	0.000
283	A	1135	TYR	0	0.001	0.026	42.120	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1136	ARG	1	0.806	0.896	42.167	0.125	0.125	0.000	0.000	0.000	0.000
285	A	1137	ASP	-1	-0.828	-0.891	42.396	-0.090	-0.090	0.000	0.000	0.000	0.000
286	A	1138	LEU	0	-0.004	-0.035	37.303	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	1139	TYR	0	-0.100	-0.063	38.577	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1140	ILE	0	-0.044	-0.022	42.471	0.006	0.006	0.000	0.000	0.000	0.000
289	A	1141	GLY	0	0.027	0.002	42.780	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	1142	GLU	-1	-0.850	-0.928	43.090	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	1143	LYS	1	0.878	0.955	41.457	0.055	0.055	0.000	0.000	0.000	0.000
292	A	1144	PHE	0	0.038	-0.007	37.839	0.003	0.003	0.000	0.000	0.000	0.000
293	A	1145	ILE	0	-0.012	0.005	36.838	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1146	ILE	0	0.001	0.011	30.996	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1147	ARG	1	0.805	0.855	34.534	0.040	0.040	0.000	0.000	0.000	0.000
296	A	1148	ARG	1	0.884	0.917	28.105	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1149	LYS	1	0.830	0.902	32.183	0.045	0.045	0.000	0.000	0.000	0.000
298	A	1150	SER	0	-0.010	-0.001	29.874	0.006	0.006	0.000	0.000	0.000	0.000
299	A	1151	ASN	0	-0.046	-0.033	31.002	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1152	SER	0	0.046	0.031	32.694	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1153	GLN	0	0.011	0.000	34.058	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	1154	SER	0	-0.016	-0.016	35.044	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1155	ILE	0	-0.058	-0.017	33.461	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1156	ASN	0	0.029	0.013	35.062	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	1157	ASP	-1	-0.853	-0.939	32.243	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	1158	ASP	-1	-0.861	-0.899	27.023	0.015	0.015	0.000	0.000	0.000	0.000
307	A	1159	ILE	0	-0.057	-0.034	23.284	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	1160	VAL	0	0.006	0.011	25.791	0.006	0.006	0.000	0.000	0.000	0.000
309	A	1161	ARG	1	0.849	0.907	20.656	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	1162	LYS	1	0.887	0.936	16.599	0.407	0.407	0.000	0.000	0.000	0.000
311	A	1163	GLU	-1	-0.851	-0.905	21.249	-0.205	-0.205	0.000	0.000	0.000	0.000
312	A	1164	ASP	-1	-0.741	-0.818	23.841	-0.047	-0.047	0.000	0.000	0.000	0.000
313	A	1165	TYR	0	0.015	0.003	26.224	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	1166	ILE	0	-0.040	-0.044	29.640	0.010	0.010	0.000	0.000	0.000	0.000
315	A	1167	TYR	0	0.020	0.017	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1168	LEU	0	-0.027	-0.011	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1169	ASP	-1	-0.684	-0.813	36.868	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	1170	PHE	0	-0.003	-0.024	39.563	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1171	PHE	0	0.000	0.007	41.555	0.004	0.004	0.000	0.000	0.000	0.000
320	A	1172	ASN	0	-0.041	-0.011	45.342	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	1173	LEU	0	-0.001	-0.020	48.703	0.003	0.003	0.000	0.000	0.000	0.000
322	A	1174	ASN	0	-0.017	-0.017	48.809	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1175	GLN	0	0.015	0.034	48.488	0.002	0.002	0.000	0.000	0.000	0.000
324	A	1176	GLU	-1	-0.791	-0.847	40.981	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	1177	TRP	0	-0.050	-0.028	45.139	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1178	ARG	1	0.855	0.882	40.128	0.043	0.043	0.000	0.000	0.000	0.000
327	A	1179	VAL	0	-0.046	-0.023	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1180	TYR	0	-0.038	-0.034	40.144	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1181	THR	0	-0.036	-0.007	39.168	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	1182	TYR	0	0.017	0.004	42.119	0.006	0.006	0.000	0.000	0.000	0.000
331	A	1183	LYS	1	0.781	0.892	42.637	0.041	0.041	0.000	0.000	0.000	0.000
332	A	1184	TYR	0	-0.014	-0.011	43.827	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	1185	PHE	0	0.063	0.031	40.464	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1186	LYS	1	0.952	0.956	45.151	0.065	0.065	0.000	0.000	0.000	0.000
335	A	1187	LYS	1	0.943	0.998	46.434	0.082	0.082	0.000	0.000	0.000	0.000
336	A	1188	GLU	-1	-0.792	-0.910	40.026	-0.143	-0.143	0.000	0.000	0.000	0.000
337	A	1189	GLU	-1	-0.922	-0.980	41.444	-0.133	-0.133	0.000	0.000	0.000	0.000
338	A	1190	GLU	-1	-0.838	-0.927	43.018	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	1191	LYS	1	0.787	0.888	43.520	0.077	0.077	0.000	0.000	0.000	0.000
340	A	1192	LEU	0	0.013	0.024	39.143	0.003	0.003	0.000	0.000	0.000	0.000
341	A	1193	PHE	0	-0.005	-0.011	43.454	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1194	LEU	0	-0.031	-0.027	43.334	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1195	ALA	0	-0.017	-0.010	45.895	0.003	0.003	0.000	0.000	0.000	0.000
344	A	1196	PRO	0	0.040	0.018	46.290	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	1197	ILE	0	0.010	0.025	42.956	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1198	SER	0	-0.048	-0.032	45.620	0.005	0.005	0.000	0.000	0.000	0.000
347	A	1199	ASP	-1	-0.912	-0.961	44.186	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	1200	SER	0	-0.027	0.003	46.085	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1201	ASP	-1	-0.796	-0.884	45.319	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	1202	GLU	-1	-0.946	-0.974	46.804	-0.046	-0.046	0.000	0.000	0.000	0.000
351	A	1203	PHE	0	-0.056	-0.056	44.062	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	1204	TYR	0	0.014	0.029	38.761	0.004	0.004	0.000	0.000	0.000	0.000
353	A	1205	ASN	0	0.056	0.004	38.956	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	1206	THR	0	0.000	0.012	33.442	0.002	0.002	0.000	0.000	0.000	0.000
355	A	1207	ILE	0	-0.019	-0.001	31.777	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	1208	GLN	0	0.006	0.018	25.137	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1209	ILE	0	-0.034	-0.013	25.985	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	1210	LYS	1	0.812	0.874	24.370	0.203	0.203	0.000	0.000	0.000	0.000
359	A	1211	GLH	0	-0.012	-0.055	20.786	0.011	0.011	0.000	0.000	0.000	0.000
360	A	1212	TYR	0	-0.024	-0.028	21.684	-0.023	-0.023	0.000	0.000	0.000	0.000
361	A	1213	ASP	-1	-0.879	-0.943	22.586	-0.497	-0.497	0.000	0.000	0.000	0.000
362	A	1214	GLU	-1	-0.919	-0.966	17.966	-0.692	-0.692	0.000	0.000	0.000	0.000
363	A	1215	GLN	0	-0.051	-0.022	17.572	-0.133	-0.133	0.000	0.000	0.000	0.000
364	A	1216	PRO	0	-0.004	-0.004	18.192	0.046	0.046	0.000	0.000	0.000	0.000
365	A	1217	THR	0	0.016	0.016	20.480	0.045	0.045	0.000	0.000	0.000	0.000
366	A	1218	TYR	0	-0.051	-0.038	23.114	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	1219	SER	0	-0.023	-0.006	25.765	0.035	0.035	0.000	0.000	0.000	0.000
368	A	1220	CYS	0	-0.037	0.026	25.459	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	1221	GLN	0	0.037	0.007	25.766	0.004	0.004	0.000	0.000	0.000	0.000
370	A	1222	LEU	0	0.012	0.016	28.653	0.006	0.006	0.000	0.000	0.000	0.000
371	A	1223	LEU	0	0.015	0.018	28.700	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1224	PHE	0	0.049	0.027	31.816	0.009	0.009	0.000	0.000	0.000	0.000
373	A	1225	LYS	1	0.837	0.914	28.365	0.101	0.101	0.000	0.000	0.000	0.000
374	A	1226	LYS	1	0.851	0.917	34.081	0.079	0.079	0.000	0.000	0.000	0.000
375	A	1227	ASP	-1	-0.821	-0.917	34.397	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	1228	GLU	-1	-0.884	-0.942	30.169	-0.048	-0.048	0.000	0.000	0.000	0.000
377	A	1229	GLU	-1	-0.901	-0.950	29.551	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	1230	SER	0	-0.095	-0.019	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	1231	THR	0	0.045	0.000	28.408	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	1232	ASP	-1	-0.907	-0.928	30.874	-0.106	-0.106	0.000	0.000	0.000	0.000
381	A	1233	GLU	-1	-0.889	-0.961	29.066	-0.196	-0.196	0.000	0.000	0.000	0.000
382	A	1234	ILE	0	0.004	-0.001	33.463	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1235	GLY	0	0.009	-0.014	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	1236	LEU	0	-0.048	-0.019	30.064	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1237	ILE	0	0.032	0.008	34.215	0.005	0.005	0.000	0.000	0.000	0.000
386	A	1238	GLY	0	-0.003	-0.013	34.847	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	1239	ILE	0	-0.022	-0.005	37.215	0.011	0.011	0.000	0.000	0.000	0.000
388	A	1240	HIS	0	0.040	0.009	40.392	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	1241	ARG	1	0.822	0.911	43.003	0.113	0.113	0.000	0.000	0.000	0.000
390	A	1242	PHE	0	-0.030	-0.015	44.876	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1243	TYR	0	0.028	-0.004	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	1244	GLU	-1	-0.802	-0.865	52.517	-0.076	-0.076	0.000	0.000	0.000	0.000
393	A	1245	SER	0	0.012	-0.001	55.224	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1246	GLY	0	-0.027	-0.017	58.278	0.002	0.002	0.000	0.000	0.000	0.000
395	A	1247	ILE	0	-0.024	-0.032	60.948	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1248	VAL	0	-0.020	-0.014	63.733	0.001	0.001	0.000	0.000	0.000	0.000
397	A	1249	PHE	0	-0.107	-0.032	56.524	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1250	GLU	-1	-0.850	-0.899	57.758	-0.079	-0.079	0.000	0.000	0.000	0.000
399	A	1251	GLU	-1	-0.872	-0.941	54.537	-0.083	-0.083	0.000	0.000	0.000	0.000
400	A	1252	TYR	0	-0.046	-0.017	50.899	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	1253	LYS	1	0.912	0.944	50.242	0.082	0.082	0.000	0.000	0.000	0.000
402	A	1254	ASP	-1	-0.864	-0.907	44.982	-0.120	-0.120	0.000	0.000	0.000	0.000
403	A	1255	TYR	0	-0.090	-0.103	45.431	0.007	0.007	0.000	0.000	0.000	0.000
404	A	1256	PHE	0	0.014	0.005	38.111	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	1257	CYS	0	-0.066	-0.027	40.901	0.004	0.004	0.000	0.000	0.000	0.000
406	A	1258	ILE	0	0.066	0.052	37.557	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	1259	SER	0	-0.016	-0.024	37.678	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1260	LYS	1	0.891	0.960	36.714	0.100	0.100	0.000	0.000	0.000	0.000
409	A	1261	TRP	0	0.045	0.037	35.967	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	1262	TYR	0	0.045	0.001	33.197	-0.018	-0.018	0.000	0.000	0.000	0.000
411	A	1263	LEU	0	0.040	0.048	31.594	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	1264	LYS	1	0.822	0.903	30.554	0.173	0.173	0.000	0.000	0.000	0.000
413	A	1265	GLU	-1	-0.830	-0.889	30.617	-0.249	-0.249	0.000	0.000	0.000	0.000
414	A	1266	VAL	0	-0.037	-0.013	27.423	-0.022	-0.022	0.000	0.000	0.000	0.000
415	A	1267	LYS	1	0.846	0.917	26.093	0.207	0.207	0.000	0.000	0.000	0.000
416	A	1268	ARG	1	0.853	0.929	25.912	0.218	0.218	0.000	0.000	0.000	0.000
417	A	1269	LYS	1	0.866	0.964	21.653	0.468	0.468	0.000	0.000	0.000	0.000
418	A	1270	PRO	0	0.020	-0.010	23.411	0.010	0.010	0.000	0.000	0.000	0.000
419	A	1271	TYR	0	-0.010	-0.015	23.653	0.042	0.042	0.000	0.000	0.000	0.000
420	A	1272	ASN	0	0.026	0.003	25.461	0.002	0.002	0.000	0.000	0.000	0.000
421	A	1273	LEU	0	0.070	0.029	25.520	0.021	0.021	0.000	0.000	0.000	0.000
422	A	1274	LYS	1	0.893	0.941	29.434	0.248	0.248	0.000	0.000	0.000	0.000
423	A	1275	LEU	0	0.020	0.024	30.464	0.020	0.020	0.000	0.000	0.000	0.000
424	A	1276	GLY	0	0.049	0.032	33.531	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	1277	CYS	0	-0.012	0.002	30.834	0.008	0.008	0.000	0.000	0.000	0.000
426	A	1278	ASN	0	-0.024	0.039	28.874	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	1279	TRP	0	0.004	-0.015	30.654	0.014	0.014	0.000	0.000	0.000	0.000
428	A	1280	GLN	0	0.023	0.005	29.419	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	1281	PHE	0	0.030	0.014	30.384	0.011	0.011	0.000	0.000	0.000	0.000
430	A	1282	ILE	0	0.029	0.003	32.337	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	1283	PRO	0	0.000	0.039	32.872	0.008	0.008	0.000	0.000	0.000	0.000
432	A	1284	LYS	1	0.933	0.950	36.013	0.061	0.061	0.000	0.000	0.000	0.000
433	A	1285	ASP	-1	-0.760	-0.860	34.021	-0.092	-0.092	0.000	0.000	0.000	0.000
434	A	1286	GLU	-1	-0.824	-0.896	36.494	-0.056	-0.056	0.000	0.000	0.000	0.000
435	A	1287	GLY	0	-0.027	-0.012	36.607	0.001	0.001	0.000	0.000	0.000	0.000
436	A	1288	TRP	0	-0.048	-0.053	37.445	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	1289	THR	0	0.019	0.025	39.538	0.005	0.005	0.000	0.000	0.000	0.000
438	A	1290	GLU	-1	-0.755	-0.839	42.770	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:853:ASN)