FMO DATABASE

FMODB ID: 6NYVZ

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	OptAll
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	-8900304.904013
FMO2-HF: Nuclear repulsion	8717853.63247
FMO2-HF: Total energy	-182451.271543
FMO2-MP2: Total energy	-182992.632265

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.
-9.708	-2.991	3.444	-4.131	-6.031	-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 : 0.042 / q_NPA : 0.013

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	0.065	0.027	2.241	-7.843	-2.846	3.269	-3.241	-5.026	-0.009
4	A	856	ASN	0	0.018	-0.002	2.896	-2.031	-0.311	0.175	-0.890	-1.005	-0.009
5	A	857	SER	0	-0.010	-0.015	5.981	0.878	0.878	0.000	0.000	0.000	0.000
6	A	858	GLU	-1	-0.856	-0.900	8.376	-1.596	-1.596	0.000	0.000	0.000	0.000
7	A	859	ILE	0	0.000	0.003	10.167	0.297	0.297	0.000	0.000	0.000	0.000
8	A	860	LEU	0	-0.027	-0.016	11.350	0.206	0.206	0.000	0.000	0.000	0.000
9	A	861	ASN	0	0.014	0.016	11.566	0.234	0.234	0.000	0.000	0.000	0.000
10	A	862	ASN	0	-0.022	-0.030	15.104	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	863	ILE	0	-0.047	0.008	16.812	0.045	0.045	0.000	0.000	0.000	0.000
12	A	864	ILE	0	-0.044	-0.037	19.471	0.035	0.035	0.000	0.000	0.000	0.000
13	A	865	LEU	0	-0.022	-0.005	22.019	0.035	0.035	0.000	0.000	0.000	0.000
14	A	866	ASN	0	-0.008	-0.024	16.188	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	867	LEU	0	0.004	0.020	20.275	0.043	0.043	0.000	0.000	0.000	0.000
16	A	868	ARG	1	0.869	0.933	14.391	0.143	0.143	0.000	0.000	0.000	0.000
17	A	869	TYR	0	0.006	-0.008	20.935	0.021	0.021	0.000	0.000	0.000	0.000
18	A	870	LYS	1	0.814	0.882	20.704	-0.192	-0.192	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.826	-0.897	23.049	0.169	0.169	0.000	0.000	0.000	0.000
20	A	872	ASN	0	-0.008	0.008	26.073	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	873	ASN	0	0.060	0.038	26.748	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	874	LEU	0	-0.003	-0.005	24.590	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	875	ILE	0	0.006	-0.004	21.927	0.006	0.006	0.000	0.000	0.000	0.000
24	A	876	ASP	-1	-0.727	-0.843	22.404	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	877	LEU	0	-0.047	-0.024	17.596	0.036	0.036	0.000	0.000	0.000	0.000
26	A	878	SER	0	-0.060	-0.047	17.815	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	879	GLY	0	-0.011	0.006	19.163	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	880	TYR	0	-0.024	-0.022	20.507	0.026	0.026	0.000	0.000	0.000	0.000
29	A	881	GLY	0	-0.018	0.011	23.597	0.006	0.006	0.000	0.000	0.000	0.000
30	A	882	ALA	0	-0.002	-0.006	25.309	0.002	0.002	0.000	0.000	0.000	0.000
31	A	883	LYS	1	0.897	0.943	27.393	0.003	0.003	0.000	0.000	0.000	0.000
32	A	884	VAL	0	-0.012	-0.012	26.820	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	885	GLU	-1	-0.807	-0.870	30.194	0.003	0.003	0.000	0.000	0.000	0.000
34	A	886	VAL	0	0.027	0.005	29.459	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	887	TYR	0	-0.057	-0.056	32.691	0.008	0.008	0.000	0.000	0.000	0.000
36	A	888	ASP	-1	-0.873	-0.950	35.538	0.000	0.000	0.000	0.000	0.000	0.000
37	A	889	GLY	0	-0.010	0.007	37.637	0.001	0.001	0.000	0.000	0.000	0.000
38	A	890	VAL	0	-0.071	-0.005	31.334	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	891	GLU	-1	-0.873	-0.931	32.233	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	892	LEU	0	-0.001	-0.016	27.800	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	893	ASN	0	-0.004	-0.007	25.326	0.007	0.007	0.000	0.000	0.000	0.000
42	A	894	ASP	-1	-0.722	-0.851	22.453	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	895	LYS	1	0.799	0.897	20.790	0.039	0.039	0.000	0.000	0.000	0.000
44	A	896	ASN	0	-0.024	-0.031	19.435	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	897	GLN	0	-0.016	0.017	22.057	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	898	PHE	0	0.005	-0.004	25.229	0.020	0.020	0.000	0.000	0.000	0.000
47	A	899	LYS	1	0.830	0.918	28.357	0.050	0.050	0.000	0.000	0.000	0.000
48	A	900	LEU	0	0.005	0.017	31.938	0.011	0.011	0.000	0.000	0.000	0.000
49	A	901	THR	0	0.038	-0.009	34.669	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	902	SER	0	-0.012	-0.029	38.272	0.002	0.002	0.000	0.000	0.000	0.000
51	A	903	SER	0	-0.015	0.002	40.459	0.004	0.004	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.015	0.001	40.882	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	905	ASN	0	0.013	-0.001	40.259	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	906	SER	0	-0.043	-0.033	36.648	0.000	0.000	0.000	0.000	0.000	0.000
55	A	907	LYS	1	0.882	0.958	35.634	0.022	0.022	0.000	0.000	0.000	0.000
56	A	908	ILE	0	0.025	0.007	29.231	0.009	0.009	0.000	0.000	0.000	0.000
57	A	909	ARG	1	0.776	0.879	33.003	0.017	0.017	0.000	0.000	0.000	0.000
58	A	910	VAL	0	0.015	0.009	28.082	0.009	0.009	0.000	0.000	0.000	0.000
59	A	911	THR	0	-0.020	-0.009	31.318	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	912	GLN	0	-0.045	-0.027	29.684	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	913	ASN	0	0.025	0.013	28.699	0.016	0.016	0.000	0.000	0.000	0.000
62	A	914	GLN	0	0.057	0.049	32.446	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	915	ASN	0	-0.016	-0.004	35.801	0.001	0.001	0.000	0.000	0.000	0.000
64	A	916	ILE	0	0.000	-0.009	38.034	0.002	0.002	0.000	0.000	0.000	0.000
65	A	917	ILE	0	0.033	0.018	40.956	0.000	0.000	0.000	0.000	0.000	0.000
66	A	918	PHE	0	0.029	0.021	38.531	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	919	ASN	0	-0.003	0.004	39.091	0.007	0.007	0.000	0.000	0.000	0.000
68	A	920	SER	0	0.023	0.013	33.635	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	921	VAL	0	0.009	0.008	33.966	0.001	0.001	0.000	0.000	0.000	0.000
70	A	922	PHE	0	-0.010	0.004	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	923	LEU	0	-0.019	-0.005	29.926	0.007	0.007	0.000	0.000	0.000	0.000
72	A	924	ASP	-1	-0.814	-0.925	26.230	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	925	PHE	0	-0.061	-0.033	25.543	0.002	0.002	0.000	0.000	0.000	0.000
74	A	926	SER	0	-0.004	-0.018	22.935	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	927	VAL	0	-0.008	0.001	24.690	0.015	0.015	0.000	0.000	0.000	0.000
76	A	928	SER	0	-0.041	-0.027	20.705	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	929	PHE	0	-0.001	-0.008	22.501	0.031	0.031	0.000	0.000	0.000	0.000
78	A	930	TRP	0	0.013	0.004	18.993	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	931	ILE	0	-0.017	-0.019	24.181	0.029	0.029	0.000	0.000	0.000	0.000
80	A	932	ARG	1	0.826	0.903	27.871	0.118	0.118	0.000	0.000	0.000	0.000
81	A	933	ILE	0	0.012	0.015	30.354	0.014	0.014	0.000	0.000	0.000	0.000
82	A	934	PRO	0	0.011	0.022	33.997	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	935	LYS	1	0.787	0.885	36.779	0.102	0.102	0.000	0.000	0.000	0.000
84	A	936	TYR	0	-0.036	-0.010	39.371	0.008	0.008	0.000	0.000	0.000	0.000
85	A	937	LYS	1	1.020	1.018	41.664	0.081	0.081	0.000	0.000	0.000	0.000
86	A	938	ASN	0	0.007	-0.017	45.462	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	939	ASP	-1	-0.888	-0.943	47.986	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	940	GLY	0	0.041	0.022	48.115	0.002	0.002	0.000	0.000	0.000	0.000
89	A	941	ILE	0	-0.062	-0.033	46.802	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	942	GLN	0	0.010	0.010	48.031	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	943	ASN	0	0.050	0.021	47.993	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	944	TYR	0	-0.022	0.013	39.062	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	945	ILE	0	-0.017	-0.011	44.127	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	946	HIS	0	-0.036	-0.029	45.942	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	947	ASN	0	-0.060	-0.043	45.908	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	948	GLU	-1	-0.850	-0.912	41.238	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	949	TYR	0	-0.007	-0.006	37.555	0.007	0.007	0.000	0.000	0.000	0.000
98	A	950	THR	0	-0.020	-0.027	37.564	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	951	ILE	0	-0.021	-0.011	32.284	0.006	0.006	0.000	0.000	0.000	0.000
100	A	952	ILE	0	0.019	0.007	29.599	0.004	0.004	0.000	0.000	0.000	0.000
101	A	953	ASN	0	-0.039	-0.036	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	954	CYS	0	-0.042	0.003	33.029	0.007	0.007	0.000	0.000	0.000	0.000
103	A	955	MET	0	0.017	0.029	35.147	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	956	LYS	1	0.835	0.895	36.945	0.065	0.065	0.000	0.000	0.000	0.000
105	A	957	ASN	0	-0.027	-0.019	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	958	ASN	0	-0.018	-0.006	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	959	SER	0	0.003	0.014	39.857	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	960	GLY	0	0.033	0.001	36.657	0.006	0.006	0.000	0.000	0.000	0.000
109	A	961	TRP	0	0.012	-0.006	30.113	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	962	LYS	1	0.846	0.920	35.048	0.132	0.132	0.000	0.000	0.000	0.000
111	A	963	ILE	0	0.016	0.012	29.585	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	964	SER	0	-0.031	-0.043	34.161	0.010	0.010	0.000	0.000	0.000	0.000
113	A	965	ILE	0	0.018	0.008	33.962	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	966	ARG	1	0.908	0.967	37.910	0.131	0.131	0.000	0.000	0.000	0.000
115	A	967	GLY	0	0.049	0.022	40.821	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	968	ASN	0	-0.092	-0.051	38.151	0.004	0.004	0.000	0.000	0.000	0.000
117	A	969	ARG	1	0.809	0.893	37.312	0.143	0.143	0.000	0.000	0.000	0.000
118	A	970	ILE	0	0.044	0.031	31.102	0.010	0.010	0.000	0.000	0.000	0.000
119	A	971	ILE	0	-0.040	-0.033	35.069	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	972	TRP	0	0.007	0.018	30.568	0.004	0.004	0.000	0.000	0.000	0.000
121	A	973	THR	0	-0.027	-0.012	34.691	0.004	0.004	0.000	0.000	0.000	0.000
122	A	974	LEU	0	-0.020	0.008	33.055	0.000	0.000	0.000	0.000	0.000	0.000
123	A	975	ILE	0	0.033	0.009	37.152	0.003	0.003	0.000	0.000	0.000	0.000
124	A	976	ASP	-1	-0.715	-0.840	39.561	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	977	ILE	0	0.009	-0.012	40.724	0.007	0.007	0.000	0.000	0.000	0.000
126	A	978	ASN	0	-0.086	-0.033	43.175	0.011	0.011	0.000	0.000	0.000	0.000
127	A	979	GLY	0	0.018	0.017	44.553	0.003	0.003	0.000	0.000	0.000	0.000
128	A	980	LYS	1	0.836	0.918	43.184	0.116	0.116	0.000	0.000	0.000	0.000
129	A	981	THR	0	0.015	-0.003	41.514	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	982	LYS	1	0.771	0.878	38.287	0.157	0.157	0.000	0.000	0.000	0.000
131	A	983	SER	0	0.004	-0.038	37.462	0.005	0.005	0.000	0.000	0.000	0.000
132	A	984	VAL	0	-0.017	0.023	32.641	0.000	0.000	0.000	0.000	0.000	0.000
133	A	985	PHE	0	0.027	0.002	35.314	0.005	0.005	0.000	0.000	0.000	0.000
134	A	986	PHE	0	0.049	0.038	31.761	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	987	GLU	-1	-0.815	-0.887	34.522	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	988	TYR	0	0.038	0.041	33.895	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	989	ASN	0	0.009	-0.014	36.440	0.021	0.021	0.000	0.000	0.000	0.000
138	A	990	ILE	0	0.020	0.009	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	991	ARG	1	0.894	0.938	41.534	0.122	0.122	0.000	0.000	0.000	0.000
140	A	992	GLU	-1	-0.828	-0.889	37.982	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	993	ASP	-1	-0.799	-0.865	41.327	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	994	ILE	0	0.030	0.006	35.671	0.006	0.006	0.000	0.000	0.000	0.000
143	A	995	SER	0	0.022	0.018	35.799	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	996	GLU	-1	-0.820	-0.895	30.145	-0.225	-0.225	0.000	0.000	0.000	0.000
145	A	997	TYR	0	-0.006	0.001	29.078	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	998	ILE	0	-0.018	-0.006	32.200	0.008	0.008	0.000	0.000	0.000	0.000
147	A	999	ASN	0	0.001	-0.008	33.825	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1000	ARG	1	0.736	0.856	29.704	0.219	0.219	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.065	-0.032	25.174	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	1002	PHE	0	-0.018	0.014	25.350	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	1003	PHE	0	0.011	0.010	19.583	0.012	0.012	0.000	0.000	0.000	0.000
152	A	1004	VAL	0	0.012	0.001	23.654	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1005	THR	0	-0.015	-0.002	21.781	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	1006	ILE	0	0.006	0.019	24.460	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1007	THR	0	-0.043	-0.037	23.677	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	1008	ASN	0	0.035	0.007	26.607	0.035	0.035	0.000	0.000	0.000	0.000
157	A	1009	ASN	0	0.047	0.021	27.750	0.007	0.007	0.000	0.000	0.000	0.000
158	A	1010	LEU	0	0.036	0.011	29.653	0.014	0.014	0.000	0.000	0.000	0.000
159	A	1011	ASN	0	-0.070	-0.033	32.330	0.021	0.021	0.000	0.000	0.000	0.000
160	A	1012	ASN	0	0.007	0.005	31.363	0.016	0.016	0.000	0.000	0.000	0.000
161	A	1013	ALA	0	0.036	0.040	30.982	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	1014	LYS	1	0.814	0.884	27.148	0.357	0.357	0.000	0.000	0.000	0.000
163	A	1015	ILE	0	-0.012	-0.004	28.412	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1016	TYR	0	0.014	0.002	24.087	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	0.011	0.000	26.162	0.013	0.013	0.000	0.000	0.000	0.000
166	A	1018	ASN	0	-0.012	-0.014	23.110	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	1019	GLY	0	0.079	0.052	21.222	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	1020	LYS	1	0.805	0.901	21.926	0.318	0.318	0.000	0.000	0.000	0.000
169	A	1021	LEU	0	0.000	-0.002	25.009	0.016	0.016	0.000	0.000	0.000	0.000
170	A	1022	GLU	-1	-0.896	-0.924	27.173	-0.315	-0.315	0.000	0.000	0.000	0.000
171	A	1023	SER	0	-0.022	-0.031	30.656	0.016	0.016	0.000	0.000	0.000	0.000
172	A	1024	ASN	0	-0.017	-0.033	31.130	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	1025	THR	0	-0.052	-0.031	33.134	0.010	0.010	0.000	0.000	0.000	0.000
174	A	1026	ASP	-1	-0.772	-0.857	34.971	-0.199	-0.199	0.000	0.000	0.000	0.000
175	A	1027	ILE	0	-0.020	-0.029	33.519	0.014	0.014	0.000	0.000	0.000	0.000
176	A	1028	LYS	1	0.899	0.942	36.799	0.194	0.194	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.906	-0.928	38.658	-0.138	-0.138	0.000	0.000	0.000	0.000
178	A	1030	ILE	0	-0.090	-0.023	37.302	0.011	0.011	0.000	0.000	0.000	0.000
179	A	1031	ARG	1	0.931	0.963	39.317	0.112	0.112	0.000	0.000	0.000	0.000
180	A	1032	GLU	-1	-0.863	-0.949	37.139	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	1033	VAL	0	-0.004	0.006	34.956	0.008	0.008	0.000	0.000	0.000	0.000
182	A	1034	ILE	0	-0.013	-0.018	35.332	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1035	ALA	0	0.000	0.000	31.590	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	1036	ASN	0	-0.065	-0.062	32.460	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1037	GLY	0	0.051	0.032	33.920	0.012	0.012	0.000	0.000	0.000	0.000
186	A	1038	GLU	-1	-0.816	-0.900	33.996	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	1039	ILE	0	-0.017	-0.003	28.901	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	1040	ILE	0	-0.016	-0.006	32.862	0.010	0.010	0.000	0.000	0.000	0.000
189	A	1041	PHE	0	0.013	-0.002	28.111	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	1042	LYS	1	0.878	0.902	33.735	0.072	0.072	0.000	0.000	0.000	0.000
191	A	1043	LEU	0	-0.001	0.024	36.111	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	1044	ASP	-1	-0.863	-0.924	38.957	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	1045	GLY	0	0.031	0.009	41.891	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	1046	ASP	-1	-0.878	-0.917	44.606	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	1047	ILE	0	-0.007	-0.004	41.810	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	1048	ASP	-1	-0.791	-0.878	45.197	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	1049	ARG	1	0.953	0.974	44.395	0.042	0.042	0.000	0.000	0.000	0.000
198	A	1050	THR	0	-0.063	-0.045	43.178	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1051	GLN	0	-0.009	0.007	39.522	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	1052	PHE	0	0.001	-0.013	34.947	0.006	0.006	0.000	0.000	0.000	0.000
201	A	1053	ILE	0	-0.035	-0.018	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	1054	TRP	0	-0.020	0.008	29.053	0.005	0.005	0.000	0.000	0.000	0.000
203	A	1055	MET	0	-0.019	-0.021	27.195	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.921	0.954	19.037	0.223	0.223	0.000	0.000	0.000	0.000
205	A	1057	TYR	0	-0.059	-0.026	16.308	0.007	0.007	0.000	0.000	0.000	0.000
206	A	1058	PHE	0	0.038	0.029	20.783	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	1059	SER	0	0.000	0.001	20.047	0.005	0.005	0.000	0.000	0.000	0.000
208	A	1060	ILE	0	0.019	0.005	22.033	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	1061	PHE	0	0.009	-0.001	17.231	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1062	ASN	0	0.012	0.007	22.232	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	1063	THR	0	0.060	0.029	19.856	0.015	0.015	0.000	0.000	0.000	0.000
212	A	1064	GLU	-1	-0.744	-0.817	23.313	-0.383	-0.383	0.000	0.000	0.000	0.000
213	A	1065	LEU	0	-0.047	-0.015	18.085	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	1066	SER	0	0.051	0.017	17.109	0.011	0.011	0.000	0.000	0.000	0.000
215	A	1067	GLN	0	0.015	-0.011	18.736	-0.082	-0.082	0.000	0.000	0.000	0.000
216	A	1068	SER	0	0.056	0.028	14.525	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	1069	ASN	0	0.000	-0.002	13.238	0.054	0.054	0.000	0.000	0.000	0.000
218	A	1070	ILE	0	-0.046	-0.026	15.343	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	1071	GLU	-1	-0.818	-0.903	16.485	-0.773	-0.773	0.000	0.000	0.000	0.000
220	A	1072	GLU	-1	-0.870	-0.941	10.484	-1.838	-1.838	0.000	0.000	0.000	0.000
221	A	1073	ARG	1	0.817	0.900	13.384	0.721	0.721	0.000	0.000	0.000	0.000
222	A	1074	TYR	0	0.002	0.014	15.107	0.085	0.085	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.849	0.915	13.421	1.171	1.171	0.000	0.000	0.000	0.000
224	A	1076	ILE	0	-0.025	-0.017	9.290	0.109	0.109	0.000	0.000	0.000	0.000
225	A	1077	GLN	0	-0.045	-0.021	12.479	0.167	0.167	0.000	0.000	0.000	0.000
226	A	1078	SER	0	0.035	-0.002	15.566	0.122	0.122	0.000	0.000	0.000	0.000
227	A	1079	TYR	0	-0.043	-0.012	12.616	0.059	0.059	0.000	0.000	0.000	0.000
228	A	1080	SER	0	-0.029	-0.027	14.967	0.058	0.058	0.000	0.000	0.000	0.000
229	A	1081	GLU	-1	-0.846	-0.909	16.149	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	1082	TYR	0	0.022	0.013	17.195	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	1083	LEU	0	0.021	0.030	20.294	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	1084	LYS	1	0.862	0.920	19.017	0.353	0.353	0.000	0.000	0.000	0.000
233	A	1085	ASP	-1	-0.786	-0.899	25.040	-0.138	-0.138	0.000	0.000	0.000	0.000
234	A	1086	PHE	0	0.022	-0.002	28.000	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	1087	TRP	0	-0.032	-0.016	30.086	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	1088	GLY	0	0.043	0.022	25.718	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	1089	ASN	0	-0.033	-0.005	24.587	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	1090	PRO	0	0.006	0.003	23.766	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1091	LEU	0	-0.019	-0.004	25.286	0.012	0.012	0.000	0.000	0.000	0.000
240	A	1092	MET	0	-0.048	-0.023	26.678	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1093	TYR	0	0.004	-0.039	27.355	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	1094	ASN	0	-0.027	-0.012	31.788	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1095	LYS	1	0.863	0.952	30.054	0.100	0.100	0.000	0.000	0.000	0.000
244	A	1096	GLU	-1	-0.850	-0.936	35.257	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	1097	TYR	0	-0.017	-0.021	30.185	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	1098	TYR	0	0.012	0.029	36.720	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1099	MET	0	-0.029	0.003	34.693	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	1100	PHE	0	0.022	-0.003	32.874	0.005	0.005	0.000	0.000	0.000	0.000
249	A	1101	ASN	0	0.018	-0.009	34.097	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	1102	ALA	0	0.040	0.025	31.197	0.003	0.003	0.000	0.000	0.000	0.000
251	A	1103	GLY	0	0.031	0.033	33.247	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	1104	ASN	0	-0.044	-0.029	35.610	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	1105	LYS	1	0.899	0.943	36.457	0.200	0.200	0.000	0.000	0.000	0.000
254	A	1106	ASN	0	-0.025	-0.033	38.025	0.002	0.002	0.000	0.000	0.000	0.000
255	A	1107	SER	0	-0.006	0.001	40.767	0.009	0.009	0.000	0.000	0.000	0.000
256	A	1108	TYR	0	-0.034	-0.003	40.554	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	1109	ILE	0	0.030	0.016	38.684	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1110	LYS	1	0.869	0.938	43.082	0.069	0.069	0.000	0.000	0.000	0.000
259	A	1111	LEU	0	-0.002	-0.001	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	1112	LYS	1	0.839	0.915	48.122	0.065	0.065	0.000	0.000	0.000	0.000
261	A	1113	LYS	1	0.846	0.905	50.959	0.052	0.052	0.000	0.000	0.000	0.000
262	A	1114	ASP	-1	-0.796	-0.877	54.516	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	1115	SER	0	-0.021	-0.017	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1116	PRO	0	0.048	0.054	49.771	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1117	VAL	0	0.041	0.022	46.926	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	1118	GLY	0	0.044	0.031	44.594	0.002	0.002	0.000	0.000	0.000	0.000
267	A	1119	GLU	-1	-0.838	-0.914	45.536	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	1120	ILE	0	-0.030	-0.023	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1121	LEU	0	-0.013	0.003	45.305	0.003	0.003	0.000	0.000	0.000	0.000
270	A	1122	THR	0	0.001	-0.009	45.172	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	1123	ARG	1	0.812	0.925	39.193	0.130	0.130	0.000	0.000	0.000	0.000
272	A	1124	SER	0	-0.014	-0.024	45.631	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1125	LYS	1	0.920	0.947	46.240	0.092	0.092	0.000	0.000	0.000	0.000
274	A	1126	TYR	0	0.028	0.012	46.984	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1127	ASN	0	0.023	0.016	48.668	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1128	GLN	0	0.003	0.011	51.687	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1129	ASN	0	0.010	0.003	52.570	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	1130	SER	0	0.014	0.010	50.208	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1131	LYS	1	1.003	0.982	50.709	0.077	0.077	0.000	0.000	0.000	0.000
280	A	1132	TYR	0	0.016	0.012	47.450	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	1133	ILE	0	-0.043	-0.007	44.748	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	1134	ASN	0	-0.099	-0.078	45.132	0.011	0.011	0.000	0.000	0.000	0.000
283	A	1135	TYR	0	-0.024	0.011	41.793	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	1136	ARG	1	0.817	0.885	41.932	0.129	0.129	0.000	0.000	0.000	0.000
285	A	1137	ASP	-1	-0.761	-0.857	42.002	-0.098	-0.098	0.000	0.000	0.000	0.000
286	A	1138	LEU	0	-0.002	-0.026	37.125	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	1139	TYR	0	-0.071	-0.053	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	1140	ILE	0	-0.041	-0.015	42.213	0.007	0.007	0.000	0.000	0.000	0.000
289	A	1141	GLY	0	0.033	0.001	42.688	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	1142	GLU	-1	-0.852	-0.921	42.808	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	1143	LYS	1	0.854	0.935	41.436	0.061	0.061	0.000	0.000	0.000	0.000
292	A	1144	PHE	0	0.038	-0.001	37.446	0.004	0.004	0.000	0.000	0.000	0.000
293	A	1145	ILE	0	-0.014	0.009	36.674	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1146	ILE	0	0.009	0.015	30.779	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1147	ARG	1	0.819	0.867	34.185	0.041	0.041	0.000	0.000	0.000	0.000
296	A	1148	ARG	1	0.881	0.922	27.562	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1149	LYS	1	0.827	0.898	32.064	0.037	0.037	0.000	0.000	0.000	0.000
298	A	1150	SER	0	-0.001	0.002	29.107	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1151	ASN	0	-0.004	-0.020	30.397	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1152	SER	0	0.031	0.030	32.261	0.002	0.002	0.000	0.000	0.000	0.000
301	A	1153	GLN	0	-0.002	-0.010	33.617	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	1154	SER	0	-0.019	-0.021	34.328	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1155	ILE	0	-0.027	0.000	32.784	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1156	ASN	0	-0.007	0.003	35.086	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	1157	ASP	-1	-0.866	-0.943	31.482	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	1158	ASP	-1	-0.816	-0.886	26.342	0.008	0.008	0.000	0.000	0.000	0.000
307	A	1159	ILE	0	-0.061	-0.025	23.116	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	1160	VAL	0	0.007	0.010	25.303	0.008	0.008	0.000	0.000	0.000	0.000
309	A	1161	ARG	1	0.784	0.864	20.711	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	1162	LYS	1	0.884	0.932	15.831	0.442	0.442	0.000	0.000	0.000	0.000
311	A	1163	GLU	-1	-0.843	-0.894	20.899	-0.191	-0.191	0.000	0.000	0.000	0.000
312	A	1164	ASP	-1	-0.741	-0.826	23.448	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	1165	TYR	0	0.018	0.006	25.875	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	1166	ILE	0	-0.033	-0.028	29.338	0.011	0.011	0.000	0.000	0.000	0.000
315	A	1167	TYR	0	0.023	0.016	32.095	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1168	LEU	0	-0.023	-0.013	34.769	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	1169	ASP	-1	-0.699	-0.819	36.573	-0.049	-0.049	0.000	0.000	0.000	0.000
318	A	1170	PHE	0	-0.003	-0.028	39.345	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1171	PHE	0	0.013	0.012	41.055	0.004	0.004	0.000	0.000	0.000	0.000
320	A	1172	ASN	0	-0.014	0.011	45.097	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	1173	LEU	0	-0.001	-0.014	48.218	0.004	0.004	0.000	0.000	0.000	0.000
322	A	1174	ASN	0	-0.032	-0.023	48.348	0.003	0.003	0.000	0.000	0.000	0.000
323	A	1175	GLN	0	0.004	0.026	48.223	0.002	0.002	0.000	0.000	0.000	0.000
324	A	1176	GLU	-1	-0.813	-0.866	40.748	-0.041	-0.041	0.000	0.000	0.000	0.000
325	A	1177	TRP	0	-0.053	-0.037	44.720	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1178	ARG	1	0.843	0.883	39.630	0.041	0.041	0.000	0.000	0.000	0.000
327	A	1179	VAL	0	-0.035	-0.016	38.962	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1180	TYR	0	-0.041	-0.042	39.920	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1181	THR	0	-0.057	-0.045	38.995	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	1182	TYR	0	-0.001	-0.010	42.076	0.006	0.006	0.000	0.000	0.000	0.000
331	A	1183	LYS	1	0.785	0.893	42.029	0.033	0.033	0.000	0.000	0.000	0.000
332	A	1184	TYR	0	-0.008	0.000	43.355	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	1185	PHE	0	0.003	0.016	39.735	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1186	LYS	1	0.975	0.973	44.444	0.055	0.055	0.000	0.000	0.000	0.000
335	A	1187	LYS	1	0.930	0.982	46.087	0.078	0.078	0.000	0.000	0.000	0.000
336	A	1188	GLU	-1	-0.782	-0.906	39.552	-0.134	-0.134	0.000	0.000	0.000	0.000
337	A	1189	GLU	-1	-0.856	-0.924	41.015	-0.129	-0.129	0.000	0.000	0.000	0.000
338	A	1190	GLU	-1	-0.823	-0.890	42.666	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	1191	LYS	1	0.774	0.875	43.163	0.074	0.074	0.000	0.000	0.000	0.000
340	A	1192	LEU	0	-0.004	0.002	38.791	0.004	0.004	0.000	0.000	0.000	0.000
341	A	1193	PHE	0	0.026	0.011	43.269	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1194	LEU	0	-0.042	-0.031	42.807	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1195	ALA	0	-0.011	-0.005	45.738	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1196	PRO	0	0.040	0.014	46.090	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	1197	ILE	0	0.012	0.026	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1198	SER	0	-0.053	-0.030	44.888	0.004	0.004	0.000	0.000	0.000	0.000
347	A	1199	ASP	-1	-0.911	-0.959	43.323	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	1200	SER	0	-0.024	0.000	45.480	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1201	ASP	-1	-0.784	-0.891	44.459	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	1202	GLU	-1	-0.919	-0.965	45.693	-0.040	-0.040	0.000	0.000	0.000	0.000
351	A	1203	PHE	0	-0.058	-0.046	43.774	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	1204	TYR	0	0.019	0.031	38.302	0.005	0.005	0.000	0.000	0.000	0.000
353	A	1205	ASN	0	0.042	0.001	38.660	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	1206	THR	0	0.001	0.018	33.087	0.002	0.002	0.000	0.000	0.000	0.000
355	A	1207	ILE	0	-0.025	-0.008	31.559	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	1208	GLN	0	0.007	0.005	24.670	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1209	ILE	0	-0.029	-0.011	25.739	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	1210	LYS	1	0.781	0.864	24.281	0.195	0.195	0.000	0.000	0.000	0.000
359	A	1211	GLH	0	-0.020	-0.061	20.509	0.008	0.008	0.000	0.000	0.000	0.000
360	A	1212	TYR	0	-0.024	-0.025	21.332	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	1213	ASP	-1	-0.863	-0.942	22.223	-0.489	-0.489	0.000	0.000	0.000	0.000
362	A	1214	GLU	-1	-0.909	-0.976	18.077	-0.642	-0.642	0.000	0.000	0.000	0.000
363	A	1215	GLN	0	-0.035	-0.009	17.188	-0.157	-0.157	0.000	0.000	0.000	0.000
364	A	1216	PRO	0	-0.016	-0.009	17.900	0.049	0.049	0.000	0.000	0.000	0.000
365	A	1217	THR	0	0.006	0.018	20.092	0.049	0.049	0.000	0.000	0.000	0.000
366	A	1218	TYR	0	-0.045	-0.056	22.566	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	1219	SER	0	-0.018	0.002	25.299	0.037	0.037	0.000	0.000	0.000	0.000
368	A	1220	CYS	0	-0.037	0.025	25.052	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	1221	GLN	0	0.042	0.016	25.364	0.005	0.005	0.000	0.000	0.000	0.000
370	A	1222	LEU	0	0.007	0.006	28.295	0.006	0.006	0.000	0.000	0.000	0.000
371	A	1223	LEU	0	0.001	0.012	28.465	0.002	0.002	0.000	0.000	0.000	0.000
372	A	1224	PHE	0	0.049	0.021	31.460	0.009	0.009	0.000	0.000	0.000	0.000
373	A	1225	LYS	1	0.811	0.892	27.746	0.084	0.084	0.000	0.000	0.000	0.000
374	A	1226	LYS	1	0.852	0.919	33.747	0.064	0.064	0.000	0.000	0.000	0.000
375	A	1227	ASP	-1	-0.812	-0.903	34.172	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	1228	GLU	-1	-0.855	-0.915	29.771	-0.036	-0.036	0.000	0.000	0.000	0.000
377	A	1229	GLU	-1	-0.912	-0.955	29.073	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	1230	SER	0	-0.089	-0.036	29.673	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	1231	THR	0	0.035	-0.002	27.684	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	1232	ASP	-1	-0.897	-0.933	30.083	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	1233	GLU	-1	-0.797	-0.900	28.687	-0.190	-0.190	0.000	0.000	0.000	0.000
382	A	1234	ILE	0	-0.002	0.013	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	1235	GLY	0	0.008	-0.014	34.822	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1236	LEU	0	-0.047	-0.019	29.848	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1237	ILE	0	0.039	0.014	33.928	0.004	0.004	0.000	0.000	0.000	0.000
386	A	1238	GLY	0	-0.008	-0.010	34.474	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	1239	ILE	0	-0.014	-0.001	36.833	0.011	0.011	0.000	0.000	0.000	0.000
388	A	1240	HIS	0	0.056	0.017	39.873	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	1241	ARG	1	0.818	0.904	42.652	0.113	0.113	0.000	0.000	0.000	0.000
390	A	1242	PHE	0	-0.015	-0.008	44.224	0.001	0.001	0.000	0.000	0.000	0.000
391	A	1243	TYR	0	0.017	-0.006	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	1244	GLU	-1	-0.786	-0.853	52.054	-0.075	-0.075	0.000	0.000	0.000	0.000
393	A	1245	SER	0	-0.019	-0.030	54.675	0.002	0.002	0.000	0.000	0.000	0.000
394	A	1246	GLY	0	-0.030	-0.018	57.769	0.002	0.002	0.000	0.000	0.000	0.000
395	A	1247	ILE	0	-0.005	-0.031	60.465	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1248	VAL	0	-0.035	-0.009	63.532	0.001	0.001	0.000	0.000	0.000	0.000
397	A	1249	PHE	0	-0.091	-0.031	56.641	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1250	GLU	-1	-0.806	-0.865	57.315	-0.078	-0.078	0.000	0.000	0.000	0.000
399	A	1251	GLU	-1	-0.869	-0.918	54.043	-0.082	-0.082	0.000	0.000	0.000	0.000
400	A	1252	TYR	0	-0.048	-0.051	50.820	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	1253	LYS	1	0.890	0.939	49.829	0.081	0.081	0.000	0.000	0.000	0.000
402	A	1254	ASP	-1	-0.875	-0.915	44.750	-0.117	-0.117	0.000	0.000	0.000	0.000
403	A	1255	TYR	0	-0.064	-0.076	45.042	0.007	0.007	0.000	0.000	0.000	0.000
404	A	1256	PHE	0	0.011	0.004	37.610	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	1257	CYS	0	-0.060	-0.014	40.211	0.004	0.004	0.000	0.000	0.000	0.000
406	A	1258	ILE	0	0.033	0.034	37.064	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	1259	SER	0	-0.023	-0.039	37.492	0.003	0.003	0.000	0.000	0.000	0.000
408	A	1260	LYS	1	0.867	0.932	36.441	0.092	0.092	0.000	0.000	0.000	0.000
409	A	1261	TRP	0	0.035	0.042	35.757	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	1262	TYR	0	0.028	-0.017	32.940	-0.017	-0.017	0.000	0.000	0.000	0.000
411	A	1263	LEU	0	0.020	0.036	31.368	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	1264	LYS	1	0.799	0.884	30.333	0.165	0.165	0.000	0.000	0.000	0.000
413	A	1265	GLU	-1	-0.829	-0.887	30.398	-0.240	-0.240	0.000	0.000	0.000	0.000
414	A	1266	VAL	0	-0.024	-0.014	27.182	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	1267	LYS	1	0.835	0.902	25.824	0.187	0.187	0.000	0.000	0.000	0.000
416	A	1268	ARG	1	0.856	0.928	25.754	0.211	0.211	0.000	0.000	0.000	0.000
417	A	1269	LYS	1	0.839	0.937	21.520	0.429	0.429	0.000	0.000	0.000	0.000
418	A	1270	PRO	0	0.031	0.007	22.977	0.013	0.013	0.000	0.000	0.000	0.000
419	A	1271	TYR	0	-0.019	-0.010	23.212	0.047	0.047	0.000	0.000	0.000	0.000
420	A	1272	ASN	0	0.033	0.016	24.945	0.002	0.002	0.000	0.000	0.000	0.000
421	A	1273	LEU	0	0.055	0.012	25.021	0.028	0.028	0.000	0.000	0.000	0.000
422	A	1274	LYS	1	0.784	0.893	28.848	0.241	0.241	0.000	0.000	0.000	0.000
423	A	1275	LEU	0	0.011	0.019	30.188	0.021	0.021	0.000	0.000	0.000	0.000
424	A	1276	GLY	0	0.059	0.027	33.116	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	1277	CYS	0	-0.020	0.001	30.782	0.010	0.010	0.000	0.000	0.000	0.000
426	A	1278	ASN	0	-0.020	0.032	28.588	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	1279	TRP	0	-0.016	-0.027	30.194	0.012	0.012	0.000	0.000	0.000	0.000
428	A	1280	GLN	0	0.019	0.009	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	1281	PHE	0	0.040	0.013	30.292	0.012	0.012	0.000	0.000	0.000	0.000
430	A	1282	ILE	0	0.019	0.003	32.245	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	1283	PRO	0	0.007	0.029	32.654	0.009	0.009	0.000	0.000	0.000	0.000
432	A	1284	LYS	1	0.897	0.929	35.818	0.066	0.066	0.000	0.000	0.000	0.000
433	A	1285	ASP	-1	-0.768	-0.855	33.789	-0.109	-0.109	0.000	0.000	0.000	0.000
434	A	1286	GLU	-1	-0.773	-0.874	35.239	-0.076	-0.076	0.000	0.000	0.000	0.000
435	A	1287	GLY	0	-0.040	-0.011	36.708	0.002	0.002	0.000	0.000	0.000	0.000
436	A	1288	TRP	0	-0.045	-0.054	37.141	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	1289	THR	0	0.017	0.019	39.395	0.006	0.006	0.000	0.000	0.000	0.000
438	A	1290	GLU	-1	-0.785	-0.854	42.366	-0.100	-0.100	0.000	0.000	0.000	0.000

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