FMO DATABASE

FMODB ID: 726VK

Calculation Name: 1Z0H-A-Xray372

Preferred Name: Botulinum neurotoxin type B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

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	438
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8888592.050269
FMO2-HF: Nuclear repulsion	8706145.34333
FMO2-HF: Total energy	-182446.706939
FMO2-MP2: Total energy	-182988.200043

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: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.
-5.329	-9.924	18.791	-6.096	-8.1	-0.012

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 : 0.054 / q_NPA : 0.023

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	0.111	0.058	1.972	-4.877	-10.293	18.776	-5.925	-7.435	-0.013
4	A	856	ASN	0	-0.028	-0.016	3.746	0.970	1.791	0.015	-0.171	-0.665	0.001
5	A	857	SER	0	0.021	-0.004	5.627	0.688	0.688	0.000	0.000	0.000	0.000
6	A	858	GLU	-1	-0.871	-0.915	7.789	-2.294	-2.294	0.000	0.000	0.000	0.000
7	A	859	ILE	0	-0.031	-0.014	9.573	0.278	0.278	0.000	0.000	0.000	0.000
8	A	860	LEU	0	-0.018	-0.013	11.143	0.188	0.188	0.000	0.000	0.000	0.000
9	A	861	ASN	0	0.014	0.010	11.130	0.252	0.252	0.000	0.000	0.000	0.000
10	A	862	ASN	0	-0.016	-0.023	14.573	-0.092	-0.092	0.000	0.000	0.000	0.000
11	A	863	ILE	0	-0.010	0.022	16.469	0.026	0.026	0.000	0.000	0.000	0.000
12	A	864	ILE	0	-0.031	-0.032	18.860	0.041	0.041	0.000	0.000	0.000	0.000
13	A	865	LEU	0	0.011	0.007	21.707	0.028	0.028	0.000	0.000	0.000	0.000
14	A	866	ASN	0	-0.005	-0.012	16.663	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	867	LEU	0	-0.014	0.015	20.743	0.046	0.046	0.000	0.000	0.000	0.000
16	A	868	ARG	1	0.911	0.950	15.425	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	869	TYR	0	0.042	0.027	21.330	0.006	0.006	0.000	0.000	0.000	0.000
18	A	870	LYS	1	0.888	0.942	20.418	-0.321	-0.321	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.912	-0.954	23.246	0.251	0.251	0.000	0.000	0.000	0.000
20	A	872	ASN	0	-0.032	-0.022	26.140	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	873	ASN	0	0.088	0.061	26.911	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	874	LEU	0	-0.040	-0.026	24.985	0.008	0.008	0.000	0.000	0.000	0.000
23	A	875	ILE	0	0.009	-0.005	21.729	0.003	0.003	0.000	0.000	0.000	0.000
24	A	876	ASP	-1	-0.728	-0.855	22.602	0.089	0.089	0.000	0.000	0.000	0.000
25	A	877	LEU	0	-0.078	-0.043	17.416	0.031	0.031	0.000	0.000	0.000	0.000
26	A	878	SER	0	-0.069	-0.049	18.071	0.040	0.040	0.000	0.000	0.000	0.000
27	A	879	GLY	0	0.005	0.010	19.124	0.009	0.009	0.000	0.000	0.000	0.000
28	A	880	TYR	0	-0.049	-0.030	20.537	0.007	0.007	0.000	0.000	0.000	0.000
29	A	881	GLY	0	-0.043	-0.007	23.643	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	882	ALA	0	0.022	0.019	25.560	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	883	LYS	1	0.907	0.971	27.774	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	884	VAL	0	-0.002	-0.012	26.906	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	885	GLU	-1	-0.932	-0.980	30.242	0.060	0.060	0.000	0.000	0.000	0.000
34	A	886	VAL	0	0.039	0.013	29.866	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	887	TYR	0	-0.055	-0.032	33.126	0.003	0.003	0.000	0.000	0.000	0.000
36	A	888	ASP	-1	-0.850	-0.943	35.794	0.051	0.051	0.000	0.000	0.000	0.000
37	A	889	GLY	0	-0.044	-0.007	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	890	VAL	0	-0.086	-0.042	31.803	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	891	GLU	-1	-0.927	-0.938	32.336	0.020	0.020	0.000	0.000	0.000	0.000
40	A	892	LEU	0	0.029	-0.012	27.570	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	893	ASN	0	0.014	0.007	26.026	0.010	0.010	0.000	0.000	0.000	0.000
42	A	894	ASP	-1	-0.835	-0.925	23.046	0.106	0.106	0.000	0.000	0.000	0.000
43	A	895	LYS	1	0.870	0.951	21.759	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	896	ASN	0	-0.015	-0.036	19.497	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	897	GLN	0	-0.054	-0.007	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	898	PHE	0	0.051	0.023	26.143	0.014	0.014	0.000	0.000	0.000	0.000
47	A	899	LYS	1	0.918	0.965	29.238	0.003	0.003	0.000	0.000	0.000	0.000
48	A	900	LEU	0	-0.018	-0.002	32.721	0.009	0.009	0.000	0.000	0.000	0.000
49	A	901	THR	0	0.058	-0.005	35.419	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	902	SER	0	-0.019	-0.027	38.973	0.001	0.001	0.000	0.000	0.000	0.000
51	A	903	SER	0	-0.004	0.011	41.291	0.002	0.002	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.025	0.002	41.534	0.000	0.000	0.000	0.000	0.000	0.000
53	A	905	ASN	0	0.004	-0.010	41.055	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	906	SER	0	-0.005	0.028	36.986	0.004	0.004	0.000	0.000	0.000	0.000
55	A	907	LYS	1	0.927	0.956	36.176	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	908	ILE	0	0.021	0.011	29.911	0.009	0.009	0.000	0.000	0.000	0.000
57	A	909	ARG	1	0.833	0.942	33.705	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	910	VAL	0	0.027	0.028	28.662	0.012	0.012	0.000	0.000	0.000	0.000
59	A	911	THR	0	-0.006	-0.008	31.817	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	912	GLN	0	-0.018	-0.027	29.179	0.005	0.005	0.000	0.000	0.000	0.000
61	A	913	ASN	0	0.032	0.014	28.687	0.011	0.011	0.000	0.000	0.000	0.000
62	A	914	GLN	0	0.080	0.032	32.528	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	915	ASN	0	-0.054	-0.027	35.808	0.008	0.008	0.000	0.000	0.000	0.000
64	A	916	ILE	0	-0.009	-0.009	37.454	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	917	ILE	0	0.016	0.011	40.374	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	918	PHE	0	0.046	0.021	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	919	ASN	0	-0.012	-0.003	38.715	0.004	0.004	0.000	0.000	0.000	0.000
68	A	920	SER	0	0.009	0.004	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	921	VAL	0	-0.013	-0.001	33.747	0.001	0.001	0.000	0.000	0.000	0.000
70	A	922	PHE	0	0.000	0.003	27.158	0.000	0.000	0.000	0.000	0.000	0.000
71	A	923	LEU	0	-0.023	-0.003	29.108	0.004	0.004	0.000	0.000	0.000	0.000
72	A	924	ASP	-1	-0.833	-0.929	25.649	-0.258	-0.258	0.000	0.000	0.000	0.000
73	A	925	PHE	0	-0.079	-0.044	25.097	0.010	0.010	0.000	0.000	0.000	0.000
74	A	926	SER	0	-0.009	-0.029	22.442	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	927	VAL	0	-0.010	0.007	24.210	0.022	0.022	0.000	0.000	0.000	0.000
76	A	928	SER	0	-0.031	-0.011	20.636	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	929	PHE	0	0.025	-0.004	22.762	0.040	0.040	0.000	0.000	0.000	0.000
78	A	930	TRP	0	0.013	0.027	19.207	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	931	ILE	0	-0.006	-0.020	24.635	0.027	0.027	0.000	0.000	0.000	0.000
80	A	932	ARG	1	0.859	0.938	28.388	0.072	0.072	0.000	0.000	0.000	0.000
81	A	933	ILE	0	-0.006	-0.003	30.980	0.012	0.012	0.000	0.000	0.000	0.000
82	A	934	PRO	0	0.020	0.032	34.535	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	935	LYS	1	0.802	0.893	37.322	0.075	0.075	0.000	0.000	0.000	0.000
84	A	936	TYR	0	-0.016	0.007	39.840	0.008	0.008	0.000	0.000	0.000	0.000
85	A	937	LYS	1	1.024	1.016	43.141	0.050	0.050	0.000	0.000	0.000	0.000
86	A	938	ASN	0	0.022	-0.021	46.191	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	939	ASP	-1	-0.908	-0.955	48.694	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	940	GLY	0	0.042	0.023	49.125	0.003	0.003	0.000	0.000	0.000	0.000
89	A	941	ILE	0	-0.077	-0.029	47.481	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	942	GLN	0	0.008	-0.008	48.233	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	943	ASN	0	0.078	0.032	48.366	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	944	TYR	0	-0.011	0.017	39.661	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	945	ILE	0	-0.029	-0.026	44.478	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	946	HIS	0	-0.039	-0.026	45.982	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	947	ASN	0	-0.003	0.019	46.456	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	948	GLU	-1	-0.904	-0.932	41.404	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	949	TYR	0	-0.023	-0.018	38.084	0.005	0.005	0.000	0.000	0.000	0.000
98	A	950	THR	0	-0.021	-0.019	37.541	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	951	ILE	0	-0.021	-0.006	32.595	0.006	0.006	0.000	0.000	0.000	0.000
100	A	952	ILE	0	0.018	0.000	29.960	0.009	0.009	0.000	0.000	0.000	0.000
101	A	953	ASN	0	-0.031	-0.029	34.153	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	954	CYS	0	-0.011	0.018	32.897	0.009	0.009	0.000	0.000	0.000	0.000
103	A	955	MET	0	0.016	0.013	34.995	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	956	LYS	1	0.911	0.958	37.976	0.018	0.018	0.000	0.000	0.000	0.000
105	A	957	ASN	0	-0.049	-0.032	39.849	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	958	ASN	0	-0.028	-0.014	42.827	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	959	SER	0	0.045	0.037	39.384	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	960	GLY	0	0.044	-0.002	35.921	0.008	0.008	0.000	0.000	0.000	0.000
109	A	961	TRP	0	0.004	0.003	29.848	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	962	LYS	1	0.943	0.960	34.731	0.089	0.089	0.000	0.000	0.000	0.000
111	A	963	ILE	0	0.019	0.016	29.758	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	964	SER	0	-0.053	-0.053	34.328	0.010	0.010	0.000	0.000	0.000	0.000
113	A	965	ILE	0	0.028	0.021	34.339	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	966	ARG	1	0.975	0.996	38.188	0.106	0.106	0.000	0.000	0.000	0.000
115	A	967	GLY	0	0.030	0.010	41.137	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	968	ASN	0	-0.082	-0.036	38.528	0.005	0.005	0.000	0.000	0.000	0.000
117	A	969	ARG	1	0.820	0.893	37.438	0.116	0.116	0.000	0.000	0.000	0.000
118	A	970	ILE	0	0.007	0.007	31.697	0.010	0.010	0.000	0.000	0.000	0.000
119	A	971	ILE	0	-0.047	-0.042	35.142	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	972	TRP	0	-0.002	0.025	30.214	0.009	0.009	0.000	0.000	0.000	0.000
121	A	973	THR	0	-0.039	-0.044	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	974	LEU	0	-0.013	0.000	32.687	0.005	0.005	0.000	0.000	0.000	0.000
123	A	975	ILE	0	0.003	-0.007	36.755	0.002	0.002	0.000	0.000	0.000	0.000
124	A	976	ASP	-1	-0.724	-0.850	39.145	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	977	ILE	0	-0.017	-0.032	40.215	0.006	0.006	0.000	0.000	0.000	0.000
126	A	978	ASN	0	-0.028	-0.012	42.414	0.010	0.010	0.000	0.000	0.000	0.000
127	A	979	GLY	0	-0.025	0.012	43.836	0.003	0.003	0.000	0.000	0.000	0.000
128	A	980	LYS	1	0.854	0.939	42.844	0.101	0.101	0.000	0.000	0.000	0.000
129	A	981	THR	0	0.022	0.003	41.080	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	982	LYS	1	0.909	0.954	38.242	0.122	0.122	0.000	0.000	0.000	0.000
131	A	983	SER	0	0.034	0.022	37.386	0.003	0.003	0.000	0.000	0.000	0.000
132	A	984	VAL	0	0.005	0.033	32.525	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	985	PHE	0	0.009	-0.020	34.967	0.006	0.006	0.000	0.000	0.000	0.000
134	A	986	PHE	0	0.067	0.064	32.023	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	987	GLU	-1	-0.858	-0.909	34.334	-0.118	-0.118	0.000	0.000	0.000	0.000
136	A	988	TYR	0	0.037	0.038	34.271	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	989	ASN	0	0.039	0.002	36.612	0.019	0.019	0.000	0.000	0.000	0.000
138	A	990	ILE	0	0.007	0.012	39.298	0.000	0.000	0.000	0.000	0.000	0.000
139	A	991	ARG	1	0.913	0.955	41.826	0.108	0.108	0.000	0.000	0.000	0.000
140	A	992	GLU	-1	-0.935	-0.967	37.400	-0.172	-0.172	0.000	0.000	0.000	0.000
141	A	993	ASP	-1	-0.922	-0.966	41.328	-0.120	-0.120	0.000	0.000	0.000	0.000
142	A	994	ILE	0	0.017	-0.010	35.850	0.007	0.007	0.000	0.000	0.000	0.000
143	A	995	SER	0	0.031	0.035	35.931	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	996	GLU	-1	-0.893	-0.957	30.653	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	997	TYR	0	-0.019	-0.018	29.262	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	998	ILE	0	0.009	0.009	32.623	0.009	0.009	0.000	0.000	0.000	0.000
147	A	999	ASN	0	-0.004	-0.003	34.414	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1000	ARG	1	0.808	0.919	30.109	0.182	0.182	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.090	-0.027	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	1002	PHE	0	-0.010	0.005	25.836	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	1003	PHE	0	-0.011	-0.011	19.244	0.016	0.016	0.000	0.000	0.000	0.000
152	A	1004	VAL	0	0.041	0.026	23.968	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	1005	THR	0	-0.047	-0.033	21.765	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	1006	ILE	0	0.007	0.015	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1007	THR	0	-0.022	-0.001	23.144	0.012	0.012	0.000	0.000	0.000	0.000
156	A	1008	ASN	0	0.003	-0.016	26.003	0.025	0.025	0.000	0.000	0.000	0.000
157	A	1009	ASN	0	0.040	0.038	27.389	0.014	0.014	0.000	0.000	0.000	0.000
158	A	1010	LEU	0	0.035	-0.005	29.189	0.013	0.013	0.000	0.000	0.000	0.000
159	A	1011	ASN	0	-0.010	-0.017	31.928	0.024	0.024	0.000	0.000	0.000	0.000
160	A	1012	ASN	0	-0.029	-0.023	30.755	0.011	0.011	0.000	0.000	0.000	0.000
161	A	1013	ALA	0	0.048	0.048	30.527	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	1014	LYS	1	0.879	0.935	26.714	0.339	0.339	0.000	0.000	0.000	0.000
163	A	1015	ILE	0	0.017	0.025	28.271	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1016	TYR	0	-0.012	-0.031	23.659	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	0.020	0.003	26.028	0.016	0.016	0.000	0.000	0.000	0.000
166	A	1018	ASN	0	-0.009	-0.018	23.061	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	1019	GLY	0	0.058	0.042	21.103	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	1020	LYS	1	0.945	0.984	21.777	0.290	0.290	0.000	0.000	0.000	0.000
169	A	1021	LEU	0	-0.063	-0.025	24.802	0.027	0.027	0.000	0.000	0.000	0.000
170	A	1022	GLU	-1	-0.942	-0.973	27.166	-0.271	-0.271	0.000	0.000	0.000	0.000
171	A	1023	SER	0	-0.027	-0.037	30.547	0.014	0.014	0.000	0.000	0.000	0.000
172	A	1024	ASN	0	-0.045	-0.039	30.820	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1025	THR	0	-0.013	-0.001	33.004	0.008	0.008	0.000	0.000	0.000	0.000
174	A	1026	ASP	-1	-0.849	-0.917	34.723	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	1027	ILE	0	-0.091	-0.064	32.509	0.014	0.014	0.000	0.000	0.000	0.000
176	A	1028	LYS	1	0.982	1.002	36.029	0.187	0.187	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.972	-0.977	37.865	-0.118	-0.118	0.000	0.000	0.000	0.000
178	A	1030	ILE	0	-0.148	-0.065	36.649	0.011	0.011	0.000	0.000	0.000	0.000
179	A	1031	ARG	1	0.937	0.965	38.545	0.093	0.093	0.000	0.000	0.000	0.000
180	A	1032	GLU	-1	-0.861	-0.940	36.864	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	1033	VAL	0	0.029	0.027	34.594	0.007	0.007	0.000	0.000	0.000	0.000
182	A	1034	ILE	0	-0.040	-0.020	34.971	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1035	ALA	0	0.023	0.001	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1036	ASN	0	-0.047	-0.025	31.870	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	1037	GLY	0	-0.008	0.006	33.565	0.011	0.011	0.000	0.000	0.000	0.000
186	A	1038	GLU	-1	-0.866	-0.940	33.825	0.009	0.009	0.000	0.000	0.000	0.000
187	A	1039	ILE	0	-0.031	-0.020	29.180	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	1040	ILE	0	-0.027	-0.018	33.213	0.011	0.011	0.000	0.000	0.000	0.000
189	A	1041	PHE	0	0.011	0.001	28.241	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	1042	LYS	1	0.926	0.944	34.065	0.029	0.029	0.000	0.000	0.000	0.000
191	A	1043	LEU	0	-0.033	0.014	36.637	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	1044	ASP	-1	-0.969	-0.992	39.317	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	1045	GLY	0	0.087	0.030	42.105	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	1046	ASP	-1	-0.956	-0.958	44.966	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	1047	ILE	0	-0.017	-0.015	42.318	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	1048	ASP	-1	-0.802	-0.874	45.421	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	1049	ARG	1	0.978	0.975	45.003	0.019	0.019	0.000	0.000	0.000	0.000
198	A	1050	THR	0	-0.103	-0.074	43.889	0.002	0.002	0.000	0.000	0.000	0.000
199	A	1051	GLN	0	-0.021	-0.001	39.645	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	1052	PHE	0	0.007	-0.008	35.225	0.006	0.006	0.000	0.000	0.000	0.000
201	A	1053	ILE	0	-0.026	0.001	32.297	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	1054	TRP	0	-0.008	0.024	29.525	0.011	0.011	0.000	0.000	0.000	0.000
203	A	1055	MET	0	-0.009	-0.018	27.587	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.947	0.979	20.528	0.095	0.095	0.000	0.000	0.000	0.000
205	A	1057	TYR	0	-0.043	-0.023	17.811	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	1058	PHE	0	0.048	0.033	21.431	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	1059	SER	0	-0.010	-0.015	20.158	0.014	0.014	0.000	0.000	0.000	0.000
208	A	1060	ILE	0	0.006	0.015	22.092	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	1061	PHE	0	-0.003	-0.009	16.619	0.010	0.010	0.000	0.000	0.000	0.000
210	A	1062	ASN	0	-0.017	-0.001	21.935	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	1063	THR	0	0.056	0.024	19.193	0.008	0.008	0.000	0.000	0.000	0.000
212	A	1064	GLU	-1	-0.822	-0.877	22.648	-0.360	-0.360	0.000	0.000	0.000	0.000
213	A	1065	LEU	0	-0.053	-0.030	17.737	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	1066	SER	0	0.066	0.031	16.728	0.015	0.015	0.000	0.000	0.000	0.000
215	A	1067	GLN	0	0.032	-0.006	18.710	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	1068	SER	0	0.017	0.014	14.885	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	1069	ASN	0	0.079	0.044	13.491	0.037	0.037	0.000	0.000	0.000	0.000
218	A	1070	ILE	0	-0.031	-0.022	15.316	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1071	GLU	-1	-0.883	-0.953	16.522	-0.677	-0.677	0.000	0.000	0.000	0.000
220	A	1072	GLU	-1	-0.900	-0.943	10.229	-1.978	-1.978	0.000	0.000	0.000	0.000
221	A	1073	ARG	1	0.833	0.911	13.345	0.614	0.614	0.000	0.000	0.000	0.000
222	A	1074	TYR	0	0.004	0.008	14.843	0.107	0.107	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.900	0.951	13.940	1.093	1.093	0.000	0.000	0.000	0.000
224	A	1076	ILE	0	0.001	-0.004	9.138	0.122	0.122	0.000	0.000	0.000	0.000
225	A	1077	GLN	0	-0.072	-0.038	13.071	0.141	0.141	0.000	0.000	0.000	0.000
226	A	1078	SER	0	0.000	-0.018	16.205	0.095	0.095	0.000	0.000	0.000	0.000
227	A	1079	TYR	0	-0.065	-0.022	11.875	0.004	0.004	0.000	0.000	0.000	0.000
228	A	1080	SER	0	-0.026	-0.020	15.415	0.071	0.071	0.000	0.000	0.000	0.000
229	A	1081	GLU	-1	-0.866	-0.930	16.235	0.046	0.046	0.000	0.000	0.000	0.000
230	A	1082	TYR	0	-0.001	0.005	17.553	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	1083	LEU	0	0.038	0.020	20.832	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	1084	LYS	1	0.880	0.930	19.523	0.249	0.249	0.000	0.000	0.000	0.000
233	A	1085	ASP	-1	-0.808	-0.904	25.380	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	1086	PHE	0	0.002	-0.014	28.444	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	1087	TRP	0	-0.034	-0.025	30.638	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	1088	GLY	0	0.059	0.017	26.320	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	1089	ASN	0	-0.067	-0.033	25.183	0.005	0.005	0.000	0.000	0.000	0.000
238	A	1090	PRO	0	-0.020	-0.015	23.820	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1091	LEU	0	-0.016	0.003	25.527	0.008	0.008	0.000	0.000	0.000	0.000
240	A	1092	MET	0	-0.038	-0.040	27.141	0.011	0.011	0.000	0.000	0.000	0.000
241	A	1093	TYR	0	-0.067	-0.070	27.449	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	1094	ASN	0	-0.034	-0.019	32.133	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1095	LYS	1	1.022	1.031	32.119	0.041	0.041	0.000	0.000	0.000	0.000
244	A	1096	GLU	-1	-0.971	-0.987	35.870	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	1097	TYR	0	-0.001	-0.013	31.084	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	1098	TYR	0	0.040	0.042	37.128	0.005	0.005	0.000	0.000	0.000	0.000
247	A	1099	MET	0	-0.030	-0.002	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	1100	PHE	0	0.014	-0.001	33.377	0.003	0.003	0.000	0.000	0.000	0.000
249	A	1101	ASN	0	0.022	-0.006	34.795	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	1102	ALA	0	-0.005	-0.012	31.828	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1103	GLY	0	-0.002	0.013	33.905	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	1104	ASN	0	-0.045	-0.020	35.913	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1105	LYS	1	1.038	1.020	37.238	0.173	0.173	0.000	0.000	0.000	0.000
254	A	1106	ASN	0	-0.037	-0.037	38.662	0.007	0.007	0.000	0.000	0.000	0.000
255	A	1107	SER	0	-0.006	0.005	41.272	0.009	0.009	0.000	0.000	0.000	0.000
256	A	1108	TYR	0	-0.037	-0.007	41.134	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	1109	ILE	0	0.037	0.020	39.517	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1110	LYS	1	0.943	0.983	43.643	0.063	0.063	0.000	0.000	0.000	0.000
259	A	1111	LEU	0	0.005	0.020	47.085	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	1112	LYS	1	0.882	0.953	48.679	0.064	0.064	0.000	0.000	0.000	0.000
261	A	1113	LYS	1	0.961	0.963	51.440	0.049	0.049	0.000	0.000	0.000	0.000
262	A	1114	ASP	-1	-0.905	-0.953	54.885	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	1115	SER	0	-0.049	-0.029	52.174	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1116	PRO	0	0.022	0.037	49.869	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1117	VAL	0	0.046	0.026	47.308	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	1118	GLY	0	0.048	0.027	45.333	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1119	GLU	-1	-0.913	-0.971	46.095	-0.073	-0.073	0.000	0.000	0.000	0.000
268	A	1120	ILE	0	-0.001	-0.005	42.613	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1121	LEU	0	-0.029	-0.005	45.958	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1122	THR	0	-0.002	-0.014	45.751	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	1123	ARG	1	0.844	0.933	39.416	0.115	0.115	0.000	0.000	0.000	0.000
272	A	1124	SER	0	-0.043	-0.044	46.061	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1125	LYS	1	0.925	0.935	46.980	0.082	0.082	0.000	0.000	0.000	0.000
274	A	1126	TYR	0	0.040	0.018	47.523	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1127	ASN	0	0.044	0.013	49.177	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	1128	GLN	0	-0.061	-0.015	51.969	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1129	ASN	0	0.035	0.012	53.650	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	1130	SER	0	0.010	0.021	50.375	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1131	LYS	1	0.988	0.979	51.441	0.066	0.066	0.000	0.000	0.000	0.000
280	A	1132	TYR	0	-0.007	-0.010	47.473	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	1133	ILE	0	-0.022	-0.014	45.159	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	1134	ASN	0	-0.072	-0.038	45.232	0.010	0.010	0.000	0.000	0.000	0.000
283	A	1135	TYR	0	0.007	0.023	42.429	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1136	ARG	1	0.864	0.955	42.451	0.115	0.115	0.000	0.000	0.000	0.000
285	A	1137	ASP	-1	-0.813	-0.862	42.745	-0.079	-0.079	0.000	0.000	0.000	0.000
286	A	1138	LEU	0	-0.026	-0.045	37.724	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	1139	TYR	0	-0.113	-0.059	38.972	0.001	0.001	0.000	0.000	0.000	0.000
288	A	1140	ILE	0	-0.031	-0.013	42.733	0.005	0.005	0.000	0.000	0.000	0.000
289	A	1141	GLY	0	0.009	-0.004	42.997	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	1142	GLU	-1	-0.880	-0.953	43.155	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	1143	LYS	1	0.871	0.935	41.641	0.045	0.045	0.000	0.000	0.000	0.000
292	A	1144	PHE	0	0.048	0.001	37.913	0.003	0.003	0.000	0.000	0.000	0.000
293	A	1145	ILE	0	-0.011	0.014	36.948	0.002	0.002	0.000	0.000	0.000	0.000
294	A	1146	ILE	0	-0.010	0.008	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1147	ARG	1	0.820	0.866	34.603	0.027	0.027	0.000	0.000	0.000	0.000
296	A	1148	ARG	1	0.899	0.928	27.837	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	1149	LYS	1	0.887	0.949	32.082	0.033	0.033	0.000	0.000	0.000	0.000
298	A	1150	SER	0	-0.013	-0.003	29.741	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1151	ASN	0	-0.063	-0.039	31.133	0.004	0.004	0.000	0.000	0.000	0.000
300	A	1152	SER	0	0.053	0.033	32.634	0.001	0.001	0.000	0.000	0.000	0.000
301	A	1153	GLN	0	0.003	-0.004	34.027	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	1154	SER	0	-0.007	-0.010	35.042	0.002	0.002	0.000	0.000	0.000	0.000
303	A	1155	ILE	0	-0.053	-0.020	33.600	0.003	0.003	0.000	0.000	0.000	0.000
304	A	1156	ASN	0	0.033	0.013	35.189	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	1157	ASP	-1	-0.910	-0.979	32.781	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	1158	ASP	-1	-0.853	-0.916	27.967	0.055	0.055	0.000	0.000	0.000	0.000
307	A	1159	ILE	0	-0.051	-0.007	23.443	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	1160	VAL	0	0.003	0.012	25.880	0.006	0.006	0.000	0.000	0.000	0.000
309	A	1161	ARG	1	0.852	0.916	20.167	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	1162	LYS	1	0.911	0.961	16.744	0.304	0.304	0.000	0.000	0.000	0.000
311	A	1163	GLU	-1	-0.855	-0.922	20.800	-0.190	-0.190	0.000	0.000	0.000	0.000
312	A	1164	ASP	-1	-0.764	-0.840	23.667	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	1165	TYR	0	0.033	0.013	26.099	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	1166	ILE	0	-0.024	-0.039	29.641	0.011	0.011	0.000	0.000	0.000	0.000
315	A	1167	TYR	0	-0.004	0.004	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	1168	LEU	0	-0.021	-0.010	34.952	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1169	ASP	-1	-0.681	-0.839	36.848	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	1170	PHE	0	-0.027	-0.037	39.620	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1171	PHE	0	0.000	0.008	41.521	0.003	0.003	0.000	0.000	0.000	0.000
320	A	1172	ASN	0	-0.023	0.001	45.444	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	1173	LEU	0	-0.019	-0.028	48.787	0.003	0.003	0.000	0.000	0.000	0.000
322	A	1174	ASN	0	0.000	-0.009	49.017	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1175	GLN	0	-0.010	0.010	48.591	0.002	0.002	0.000	0.000	0.000	0.000
324	A	1176	GLU	-1	-0.781	-0.828	41.093	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	1177	TRP	0	-0.040	-0.013	45.149	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1178	ARG	1	0.882	0.920	39.946	0.032	0.032	0.000	0.000	0.000	0.000
327	A	1179	VAL	0	-0.049	-0.023	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	1180	TYR	0	-0.032	-0.026	40.036	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1181	THR	0	-0.009	0.013	39.109	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	1182	TYR	0	0.034	0.011	41.932	0.006	0.006	0.000	0.000	0.000	0.000
331	A	1183	LYS	1	0.823	0.934	42.055	0.038	0.038	0.000	0.000	0.000	0.000
332	A	1184	TYR	0	-0.004	-0.004	43.512	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	1185	PHE	0	0.027	0.006	40.221	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1186	LYS	1	0.953	0.954	44.952	0.063	0.063	0.000	0.000	0.000	0.000
335	A	1187	LYS	1	0.939	0.998	46.400	0.079	0.079	0.000	0.000	0.000	0.000
336	A	1188	GLU	-1	-0.851	-0.921	40.841	-0.137	-0.137	0.000	0.000	0.000	0.000
337	A	1189	GLU	-1	-0.910	-0.980	41.345	-0.132	-0.132	0.000	0.000	0.000	0.000
338	A	1190	GLU	-1	-0.919	-0.979	42.848	-0.075	-0.075	0.000	0.000	0.000	0.000
339	A	1191	LYS	1	0.859	0.936	43.383	0.072	0.072	0.000	0.000	0.000	0.000
340	A	1192	LEU	0	0.046	0.042	38.973	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1193	PHE	0	-0.012	-0.021	43.346	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1194	LEU	0	-0.037	-0.031	43.488	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1195	ALA	0	-0.015	-0.014	45.830	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1196	PRO	0	0.041	0.018	46.230	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	1197	ILE	0	0.011	0.021	42.956	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1198	SER	0	-0.034	-0.022	45.502	0.004	0.004	0.000	0.000	0.000	0.000
347	A	1199	ASP	-1	-0.933	-0.979	44.383	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	1200	SER	0	-0.035	0.012	45.883	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1201	ASP	-1	-0.808	-0.904	45.394	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	1202	GLU	-1	-0.958	-0.981	46.578	-0.044	-0.044	0.000	0.000	0.000	0.000
351	A	1203	PHE	0	-0.062	-0.071	43.834	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	1204	TYR	0	0.012	0.025	38.525	0.005	0.005	0.000	0.000	0.000	0.000
353	A	1205	ASN	0	0.065	0.008	38.925	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1206	THR	0	-0.004	0.017	33.109	0.004	0.004	0.000	0.000	0.000	0.000
355	A	1207	ILE	0	-0.006	0.009	31.538	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	1208	GLN	0	0.017	0.030	25.391	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	1209	ILE	0	-0.036	-0.016	25.886	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	1210	LYS	1	0.829	0.890	24.247	0.188	0.188	0.000	0.000	0.000	0.000
359	A	1211	GLH	0	-0.017	-0.062	20.818	0.003	0.003	0.000	0.000	0.000	0.000
360	A	1212	TYR	0	-0.011	-0.022	21.592	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	1213	ASP	-1	-0.865	-0.937	22.496	-0.486	-0.486	0.000	0.000	0.000	0.000
362	A	1214	GLU	-1	-0.950	-0.974	17.853	-0.744	-0.744	0.000	0.000	0.000	0.000
363	A	1215	GLN	0	-0.029	-0.005	17.589	-0.122	-0.122	0.000	0.000	0.000	0.000
364	A	1216	PRO	0	-0.021	-0.011	18.181	0.049	0.049	0.000	0.000	0.000	0.000
365	A	1217	THR	0	0.044	0.033	20.555	0.036	0.036	0.000	0.000	0.000	0.000
366	A	1218	TYR	0	-0.057	-0.024	23.359	0.007	0.007	0.000	0.000	0.000	0.000
367	A	1219	SER	0	-0.006	-0.005	26.017	0.032	0.032	0.000	0.000	0.000	0.000
368	A	1220	CYS	0	-0.040	0.040	25.574	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	1221	GLN	0	0.047	0.014	25.863	0.000	0.000	0.000	0.000	0.000	0.000
370	A	1222	LEU	0	0.009	0.013	28.587	0.008	0.008	0.000	0.000	0.000	0.000
371	A	1223	LEU	0	0.034	0.009	28.824	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	1224	PHE	0	0.035	0.026	31.634	0.010	0.010	0.000	0.000	0.000	0.000
373	A	1225	LYS	1	0.905	0.952	27.717	0.099	0.099	0.000	0.000	0.000	0.000
374	A	1226	LYS	1	0.938	0.976	33.770	0.067	0.067	0.000	0.000	0.000	0.000
375	A	1227	ASP	-1	-0.851	-0.939	34.192	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	1228	GLU	-1	-0.953	-0.994	30.029	-0.034	-0.034	0.000	0.000	0.000	0.000
377	A	1229	GLU	-1	-0.915	-0.963	29.434	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	1230	SER	0	-0.138	-0.035	30.422	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	1231	THR	0	0.031	-0.012	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	1232	ASP	-1	-0.972	-0.970	30.684	-0.111	-0.111	0.000	0.000	0.000	0.000
381	A	1233	GLU	-1	-0.945	-0.993	28.513	-0.181	-0.181	0.000	0.000	0.000	0.000
382	A	1234	ILE	0	-0.004	0.005	33.173	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	1235	GLY	0	0.001	-0.021	34.975	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	1236	LEU	0	-0.042	-0.006	30.040	0.002	0.002	0.000	0.000	0.000	0.000
385	A	1237	ILE	0	0.030	0.009	34.055	0.004	0.004	0.000	0.000	0.000	0.000
386	A	1238	GLY	0	-0.008	-0.024	34.792	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	1239	ILE	0	-0.019	-0.003	37.177	0.010	0.010	0.000	0.000	0.000	0.000
388	A	1240	HIS	0	0.027	0.015	40.364	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	1241	ARG	1	0.914	0.969	42.958	0.113	0.113	0.000	0.000	0.000	0.000
390	A	1242	PHE	0	-0.045	-0.023	44.810	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1243	TYR	0	0.026	-0.007	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	1244	GLU	-1	-0.846	-0.892	52.439	-0.071	-0.071	0.000	0.000	0.000	0.000
393	A	1245	SER	0	0.049	0.015	55.155	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1246	GLY	0	-0.031	-0.026	58.186	0.002	0.002	0.000	0.000	0.000	0.000
395	A	1247	ILE	0	-0.011	-0.027	60.870	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1248	VAL	0	-0.030	-0.014	63.682	0.001	0.001	0.000	0.000	0.000	0.000
397	A	1249	PHE	0	-0.125	-0.027	56.682	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1250	GLU	-1	-0.896	-0.924	58.746	-0.076	-0.076	0.000	0.000	0.000	0.000
399	A	1251	GLU	-1	-0.867	-0.940	54.121	-0.080	-0.080	0.000	0.000	0.000	0.000
400	A	1252	TYR	0	-0.012	0.001	50.810	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	1253	LYS	1	0.908	0.952	50.141	0.077	0.077	0.000	0.000	0.000	0.000
402	A	1254	ASP	-1	-0.909	-0.947	45.010	-0.116	-0.116	0.000	0.000	0.000	0.000
403	A	1255	TYR	0	-0.110	-0.118	45.419	0.008	0.008	0.000	0.000	0.000	0.000
404	A	1256	PHE	0	0.007	0.002	38.163	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	1257	CYS	0	-0.031	-0.016	40.107	0.003	0.003	0.000	0.000	0.000	0.000
406	A	1258	ILE	0	0.043	0.044	37.478	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	1259	SER	0	-0.031	-0.025	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	1260	LYS	1	0.960	0.987	36.509	0.100	0.100	0.000	0.000	0.000	0.000
409	A	1261	TRP	0	0.050	0.023	35.974	-0.014	-0.014	0.000	0.000	0.000	0.000
410	A	1262	TYR	0	0.037	0.008	32.991	-0.018	-0.018	0.000	0.000	0.000	0.000
411	A	1263	LEU	0	0.039	0.041	31.502	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	1264	LYS	1	0.840	0.914	30.635	0.177	0.177	0.000	0.000	0.000	0.000
413	A	1265	GLU	-1	-0.916	-0.953	30.698	-0.252	-0.252	0.000	0.000	0.000	0.000
414	A	1266	VAL	0	-0.021	-0.011	27.385	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	1267	LYS	1	0.925	0.971	26.189	0.207	0.207	0.000	0.000	0.000	0.000
416	A	1268	ARG	1	0.896	0.958	26.016	0.220	0.220	0.000	0.000	0.000	0.000
417	A	1269	LYS	1	0.916	0.986	21.380	0.479	0.479	0.000	0.000	0.000	0.000
418	A	1270	PRO	0	0.015	-0.011	23.494	0.008	0.008	0.000	0.000	0.000	0.000
419	A	1271	TYR	0	-0.002	-0.022	23.677	0.042	0.042	0.000	0.000	0.000	0.000
420	A	1272	ASN	0	0.024	0.006	25.482	0.003	0.003	0.000	0.000	0.000	0.000
421	A	1273	LEU	0	0.044	0.013	25.448	0.023	0.023	0.000	0.000	0.000	0.000
422	A	1274	LYS	1	0.903	0.946	29.304	0.251	0.251	0.000	0.000	0.000	0.000
423	A	1275	LEU	0	0.021	0.022	30.515	0.018	0.018	0.000	0.000	0.000	0.000
424	A	1276	GLY	0	0.040	0.032	33.545	0.000	0.000	0.000	0.000	0.000	0.000
425	A	1277	CYS	0	-0.022	0.004	31.827	0.006	0.006	0.000	0.000	0.000	0.000
426	A	1278	ASN	0	0.009	0.065	28.909	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	1279	TRP	0	-0.003	-0.013	30.724	0.013	0.013	0.000	0.000	0.000	0.000
428	A	1280	GLN	0	0.020	0.002	29.541	0.002	0.002	0.000	0.000	0.000	0.000
429	A	1281	PHE	0	0.037	0.014	30.575	0.008	0.008	0.000	0.000	0.000	0.000
430	A	1282	ILE	0	0.035	0.007	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	1283	PRO	0	0.006	0.036	33.236	0.006	0.006	0.000	0.000	0.000	0.000
432	A	1284	LYS	1	0.942	0.961	36.320	0.046	0.046	0.000	0.000	0.000	0.000
433	A	1285	ASP	-1	-0.794	-0.894	34.680	-0.060	-0.060	0.000	0.000	0.000	0.000
434	A	1286	GLU	-1	-0.886	-0.950	37.499	-0.032	-0.032	0.000	0.000	0.000	0.000
435	A	1287	GLY	0	-0.030	-0.016	37.115	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1288	TRP	0	-0.054	-0.057	38.175	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	1289	THR	0	0.018	0.011	39.998	0.005	0.005	0.000	0.000	0.000	0.000
438	A	1290	GLU	-1	-0.747	-0.842	43.109	-0.081	-0.081	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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