FMO DATABASE

FMODB ID: 243ZR

Calculation Name: 1T3C-A-Xray547

Preferred Name: Botulinum neurotoxin type E

Target Type: SINGLE PROTEIN

Ligand Name: zinc ion | chloride ion

Ligand 3-letter code: ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T3C

Chain ID: A

ChEMBL ID: CHEMBL1697662

UniProt ID: Q00496

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7497062.560014
FMO2-HF: Nuclear repulsion	7334835.969674
FMO2-HF: Total energy	-162226.590339
FMO2-MP2: Total energy	-162706.181094

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:1:PRO)

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

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.
-85.334	-75.893	22.592	-12.282	-19.748	-0.149

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.913

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	3	ILE	0	0.023	0.012	3.051	-4.707	-1.732	0.174	-1.390	-1.759	-0.007
35	A	35	MET	0	-0.015	0.001	2.311	-8.372	-8.114	3.491	-0.820	-2.930	-0.007
36	A	36	LYS	1	0.965	0.986	4.002	35.241	35.419	0.000	-0.028	-0.149	0.000
94	A	94	ASN	0	-0.009	-0.032	2.635	-16.503	-14.164	1.200	-1.503	-2.036	-0.018
95	A	95	ASN	0	-0.046	-0.003	5.253	-0.166	-0.152	-0.001	-0.002	-0.010	0.000
100	A	100	GLY	0	0.035	0.016	2.719	-3.356	-3.011	0.216	-0.141	-0.420	0.000
101	A	101	ILE	0	-0.018	-0.018	2.395	-16.753	-15.797	2.567	-1.311	-2.212	-0.021
102	A	102	LEU	0	0.008	0.011	5.068	0.225	0.308	-0.001	-0.004	-0.077	0.000
103	A	103	LEU	0	0.020	-0.001	2.160	0.398	0.533	2.446	-0.740	-1.841	-0.004
104	A	104	GLU	-1	-0.900	-0.945	1.816	-112.736	-109.924	12.278	-7.242	-7.848	-0.092
105	A	105	GLU	-1	-0.812	-0.888	2.840	-23.320	-24.185	0.221	0.937	-0.292	0.000
107	A	107	SER	0	-0.069	-0.033	3.752	3.792	4.003	0.001	-0.038	-0.174	0.000
4	A	4	ASN	0	-0.062	-0.023	5.460	2.739	2.739	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.014	-0.025	8.360	0.201	0.201	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.011	-0.010	10.439	0.301	0.301	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.028	-0.025	14.607	0.235	0.235	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.018	0.004	18.271	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.000	-0.008	19.879	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.766	-0.854	16.888	-15.892	-15.892	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.018	-0.006	20.015	0.096	0.096	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.002	0.002	19.575	-0.732	-0.732	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.018	0.008	15.240	0.235	0.235	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.778	-0.879	18.975	-13.223	-13.223	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.889	0.956	14.874	15.209	15.209	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.035	-0.033	11.067	-0.488	-0.488	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.005	0.019	13.257	-0.688	-0.688	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.011	0.008	16.222	0.634	0.634	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.024	0.009	18.771	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.032	0.004	15.585	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.828	0.925	20.298	11.075	11.075	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.017	-0.016	20.114	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.057	0.025	22.089	0.548	0.548	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.011	-0.011	24.337	-0.143	-0.143	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.051	0.002	24.760	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.049	0.006	26.929	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.973	-0.979	27.272	-9.981	-9.981	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.033	-0.025	23.376	-0.253	-0.253	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.091	0.038	21.115	0.214	0.214	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.828	0.915	19.489	13.095	13.095	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.025	-0.030	16.073	-0.282	-0.282	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.018	0.000	13.112	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.019	0.001	8.753	-2.599	-2.599	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.019	0.030	6.937	-1.288	-1.288	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.015	-0.015	5.633	-1.379	-1.379	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.008	0.001	5.189	1.737	1.737	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.033	0.010	8.578	-0.538	-0.538	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.012	-0.006	11.048	0.109	0.109	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.039	0.012	13.496	0.373	0.373	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.084	-0.035	16.740	0.178	0.178	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.762	-0.874	19.049	-11.785	-11.785	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.753	0.855	21.286	10.638	10.638	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.014	-0.014	21.212	0.287	0.287	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.062	0.019	23.060	0.377	0.377	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.029	0.002	21.574	0.428	0.428	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.034	-0.014	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.077	-0.037	27.948	0.220	0.220	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.008	0.000	30.597	0.122	0.122	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.017	-0.010	33.004	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.007	-0.018	34.032	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.821	-0.900	32.294	-8.912	-8.912	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.016	-0.017	27.206	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.022	-0.001	32.416	0.063	0.063	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.025	-0.021	35.381	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.012	0.023	35.522	0.266	0.266	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.037	-0.023	38.501	0.319	0.319	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.055	0.023	38.801	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.020	-0.029	39.988	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.938	0.980	39.641	7.201	7.201	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.001	0.013	34.500	-0.294	-0.294	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.051	0.026	32.854	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.998	-1.001	33.662	-8.203	-8.203	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.041	-0.041	33.709	-0.164	-0.164	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.034	0.024	30.839	-0.195	-0.195	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.066	-0.031	29.122	0.474	0.474	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.074	0.045	29.926	-0.306	-0.306	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.827	-0.923	30.028	-9.460	-9.460	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.016	0.010	30.291	-0.371	-0.371	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.009	-0.005	31.482	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.024	-0.001	22.539	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.070	-0.034	21.096	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.013	25.587	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.033	-0.039	28.053	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.839	-0.952	24.799	-11.778	-11.778	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.923	-0.951	23.865	-12.206	-12.206	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.812	-0.888	23.864	-11.381	-11.381	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.831	0.928	21.400	11.218	11.218	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.755	-0.865	19.688	-15.409	-15.409	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.790	0.868	19.099	11.984	11.984	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.019	0.000	16.760	-0.779	-0.779	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.027	0.017	13.852	-1.116	-1.116	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.833	0.912	14.331	13.160	13.160	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.031	-0.013	14.807	-0.964	-0.964	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.004	11.556	-1.108	-1.108	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.008	-0.012	10.337	-2.524	-2.524	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.772	0.907	10.072	14.328	14.328	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.002	0.004	11.208	-1.085	-1.085	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.037	0.004	5.600	-1.413	-1.413	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.049	-0.032	6.378	-6.595	-6.595	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.782	0.893	8.036	18.546	18.546	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.026	-0.022	6.388	-0.234	-0.234	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.024	0.023	8.083	1.005	1.005	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.046	0.016	6.723	-3.970	-3.970	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.016	-0.018	6.463	-2.617	-2.617	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.047	0.027	6.813	0.456	0.456	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.018	0.012	5.804	3.732	3.732	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.871	0.924	5.862	41.466	41.466	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.018	0.007	8.776	2.641	2.641	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.038	0.021	10.985	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.003	0.018	13.197	0.731	0.731	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.018	0.011	16.760	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.013	0.011	18.891	0.325	0.325	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.023	0.000	21.548	0.630	0.630	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.033	-0.031	23.664	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.829	-0.897	26.290	-10.522	-10.522	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.055	-0.015	29.770	0.558	0.558	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.024	0.010	27.318	0.049	0.049	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.031	0.004	30.153	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.755	-0.874	29.611	-10.173	-10.173	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.002	0.009	29.370	-0.366	-0.366	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.051	-0.037	28.301	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.028	0.010	21.791	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.002	0.000	24.971	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.023	0.003	21.601	-0.585	-0.585	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.015	0.004	23.230	0.642	0.642	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.884	-0.938	22.639	-12.102	-12.102	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.028	-0.022	21.582	-0.464	-0.464	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.029	-0.028	18.434	-0.620	-0.620	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.006	0.006	18.022	-0.749	-0.749	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.016	-0.001	18.102	0.305	0.305	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.808	-0.882	20.899	-11.103	-11.103	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.041	-0.023	18.265	-0.493	-0.493	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.881	0.953	21.657	11.223	11.223	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.001	0.009	19.502	-0.587	-0.587	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.005	-0.036	22.827	0.437	0.437	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.037	0.010	25.171	0.163	0.163	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.011	27.277	0.377	0.377	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.068	-0.052	26.963	0.046	0.046	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.016	-0.026	25.457	-0.309	-0.309	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.852	-0.906	22.492	-12.382	-12.382	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.041	-0.027	21.506	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.001	0.005	14.114	-0.467	-0.467	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.004	-0.008	15.547	0.425	0.425	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.049	-0.004	12.354	-1.420	-1.420	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.026	-0.041	9.109	2.546	2.546	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.013	-0.022	9.268	1.123	1.123	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.017	0.012	11.455	-0.769	-0.769	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.039	-0.019	10.560	0.519	0.519	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.009	0.014	14.002	0.265	0.265	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.074	0.025	17.712	-0.396	-0.396	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.013	-0.018	19.931	0.176	0.176	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.767	-0.864	22.711	-11.864	-11.864	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.004	-0.004	25.116	0.088	0.088	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.892	27.872	-10.216	-10.216	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.038	-0.021	25.414	-0.496	-0.496	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.075	-0.041	24.936	-0.339	-0.339	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.832	-0.890	23.861	-12.532	-12.532	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.082	-0.056	17.750	-0.781	-0.781	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.105	-0.056	19.638	-0.501	-0.501	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.013	-0.026	16.072	-0.838	-0.838	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.049	-0.003	18.084	0.722	0.722	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.021	-0.017	15.986	-0.473	-0.473	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.023	0.033	19.410	0.732	0.732	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.004	0.012	21.820	0.059	0.059	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.016	-0.006	25.230	0.062	0.062	0.000	0.000	0.000	0.000
167	A	167	ARG	1	1.009	0.977	27.826	9.376	9.376	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.012	-0.013	31.641	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.010	0.013	29.768	0.292	0.292	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.001	-0.019	26.532	-0.267	-0.267	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.038	0.014	23.883	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.042	0.021	22.266	0.171	0.171	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.012	0.004	20.049	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.031	-0.025	21.223	-0.656	-0.656	0.000	0.000	0.000	0.000
175	A	175	HIS	1	0.889	0.939	23.538	11.712	11.712	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.086	0.055	21.239	0.126	0.126	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.014	-0.008	20.098	-0.759	-0.759	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.021	0.017	18.143	-0.785	-0.785	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.049	-0.053	18.036	0.543	0.543	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.003	0.021	14.949	-0.715	-0.715	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.029	-0.015	13.132	0.951	0.951	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.015	0.011	14.393	-0.926	-0.926	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.020	-0.025	12.842	0.444	0.444	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.033	0.043	16.056	-0.193	-0.193	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	-0.029	13.868	-0.395	-0.395	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.031	-0.011	17.907	0.250	0.250	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.008	0.002	16.905	0.305	0.305	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.838	-0.909	18.994	-12.711	-12.711	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.016	0.002	22.248	1.016	1.016	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.009	0.001	21.802	-0.514	-0.514	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.001	0.000	22.258	0.648	0.648	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.856	0.927	25.684	9.007	9.007	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.053	-0.029	23.958	0.289	0.289	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.047	0.019	29.162	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.793	-0.897	29.680	-10.158	-10.158	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.010	-0.003	31.198	0.334	0.334	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.008	-0.003	33.914	0.329	0.329	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.063	-0.021	35.018	0.136	0.136	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.026	-0.002	32.144	0.205	0.205	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.825	-0.911	31.566	-9.314	-9.314	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.023	-0.024	26.175	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.014	-0.002	23.576	0.138	0.138	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.017	-0.006	19.283	0.040	0.040	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.724	-0.835	16.611	-17.999	-17.999	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.054	0.025	17.117	-0.429	-0.429	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.002	12.370	-0.660	-0.660	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.039	-0.005	13.182	-1.332	-1.332	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.015	-0.002	15.390	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.002	0.019	10.522	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.002	0.002	10.005	-1.525	-1.525	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.022	-0.020	12.088	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.075	0.051	14.407	0.048	0.048	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.006	0.015	7.695	-0.226	-0.226	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.013	0.014	11.213	-0.753	-0.753	0.000	0.000	0.000	0.000
215	A	215	HIS	1	0.787	0.875	13.103	15.947	15.947	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.018	-0.023	11.684	0.807	0.807	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.014	0.004	9.569	0.523	0.523	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.807	0.876	12.500	18.077	18.077	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.003	0.010	16.160	0.813	0.813	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	-0.008	11.296	0.681	0.681	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.004	-0.004	10.835	0.715	0.715	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.005	0.021	16.370	0.770	0.770	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.032	0.016	18.975	0.785	0.785	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.893	0.954	18.182	15.870	15.870	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.000	0.030	22.142	0.517	0.517	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.038	-0.010	25.359	0.508	0.508	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.002	-0.032	21.822	0.424	0.424	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.041	-0.053	23.477	0.203	0.203	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.884	0.972	26.190	9.794	9.794	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.047	-0.057	29.111	0.466	0.466	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.008	-0.001	29.291	-0.289	-0.289	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.045	0.041	30.115	0.267	0.267	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.027	-0.008	32.921	-0.098	-0.098	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.069	0.031	35.778	0.106	0.106	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.930	0.964	37.614	7.124	7.124	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.035	-0.017	35.386	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	ASN	0	0.035	0.015	37.648	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.005	0.023	34.523	0.048	0.048	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.004	0.001	36.549	0.031	0.031	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.043	-0.026	33.801	0.045	0.045	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.012	-0.008	32.548	-0.182	-0.182	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.047	0.008	31.156	0.495	0.495	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.010	-0.014	34.013	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.964	0.989	28.966	10.102	10.102	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.009	0.013	33.077	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.051	-0.020	27.129	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.048	0.020	25.107	0.499	0.499	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.039	0.023	25.875	-0.292	-0.292	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.773	-0.833	19.046	-15.757	-15.757	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.860	-0.902	21.184	-14.359	-14.359	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.015	-0.004	22.064	-0.429	-0.429	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.001	-0.015	21.331	-0.248	-0.248	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.035	-0.023	16.615	-0.987	-0.987	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.042	-0.005	18.246	-0.813	-0.813	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.059	0.021	20.261	-0.483	-0.483	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.026	0.003	21.414	0.564	0.564	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.018	-0.009	23.867	0.192	0.192	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.802	-0.867	24.920	-11.208	-11.208	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.011	0.003	21.670	0.177	0.177	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.033	-0.010	26.040	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.037	-0.010	29.137	0.392	0.392	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.049	-0.005	26.107	0.197	0.197	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.034	0.009	29.411	0.104	0.104	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.042	0.009	30.475	-0.368	-0.368	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.025	0.014	31.189	-0.154	-0.154	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.078	0.042	29.557	-0.259	-0.259	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.012	26.949	-0.444	-0.444	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.029	-0.012	27.033	-0.304	-0.304	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.788	-0.849	29.098	-9.775	-9.775	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.021	-0.017	22.916	-0.136	-0.136	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.051	-0.031	24.090	-0.141	-0.141	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.002	-0.022	25.623	-0.131	-0.131	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.053	-0.036	27.633	0.222	0.222	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.062	0.044	19.823	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.020	-0.002	24.064	-0.185	-0.185	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.028	-0.016	25.706	0.122	0.122	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.864	-0.942	24.558	-11.697	-11.697	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.017	-0.033	18.338	-0.275	-0.275	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.921	0.974	23.871	11.199	11.199	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.938	0.991	27.250	10.280	10.280	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.011	21.646	0.163	0.163	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.023	0.022	24.864	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.007	-0.013	25.727	0.290	0.290	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.794	0.915	26.181	11.047	11.047	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.034	0.014	22.020	0.193	0.193	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.051	-0.041	25.823	0.075	0.075	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.808	0.891	28.822	10.033	10.033	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.046	0.009	25.188	0.268	0.268	0.000	0.000	0.000	0.000
289	A	289	GLN	0	0.022	0.011	28.358	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.035	0.006	28.602	-0.439	-0.439	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.019	-0.008	30.570	-0.078	-0.078	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.012	0.008	27.085	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.032	27.242	-0.319	-0.319	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.000	-0.010	23.594	-0.474	-0.474	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.006	0.004	22.243	-0.614	-0.614	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.001	-0.009	21.997	-0.287	-0.287	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.055	0.033	17.632	-0.301	-0.301	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.000	-0.003	15.489	-1.256	-1.256	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.833	0.917	18.453	11.524	11.524	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.851	-0.921	17.842	-15.267	-15.267	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.053	-0.022	13.244	-0.794	-0.794	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.003	-0.009	15.348	-0.658	-0.658	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.894	-0.957	17.970	-14.162	-14.162	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.023	-0.007	14.125	0.033	0.033	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.756	0.870	13.843	18.641	18.641	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.037	-0.048	15.089	-0.145	-0.145	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.003	-0.004	17.699	0.715	0.715	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.060	-0.039	19.033	0.945	0.945	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.794	-0.867	21.593	-13.621	-13.621	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.873	0.934	24.449	12.058	12.058	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.803	-0.903	26.507	-9.859	-9.859	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.003	-0.020	30.230	-0.098	-0.098	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.029	-0.005	32.845	0.312	0.312	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.051	-0.015	29.719	0.052	0.052	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.034	-0.012	28.999	-0.357	-0.357	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.022	0.008	22.975	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.040	-0.015	26.323	0.326	0.326	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.003	-0.007	22.894	-0.370	-0.370	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.016	-0.005	22.656	0.255	0.255	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.039	-0.003	23.097	-0.463	-0.463	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.001	0.012	22.765	-0.063	-0.063	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.913	0.949	18.972	14.374	14.374	0.000	0.000	0.000	0.000
323	A	323	PHE	0	0.020	0.018	18.531	-0.868	-0.868	0.000	0.000	0.000	0.000
324	A	324	ASN	0	0.024	0.020	19.966	-0.267	-0.267	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.905	-0.948	16.441	-16.838	-16.838	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.048	-0.023	15.044	-1.274	-1.274	0.000	0.000	0.000	0.000
327	A	327	PHE	0	0.007	0.000	16.109	-0.624	-0.624	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.991	0.988	16.854	16.706	16.706	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.845	0.931	10.497	24.208	24.208	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.035	-0.011	13.230	-1.236	-1.236	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.012	-0.011	15.170	-0.136	-0.136	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.027	-0.018	14.367	0.735	0.735	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.084	-0.027	8.705	-0.804	-0.804	0.000	0.000	0.000	0.000
334	A	334	THR	0	0.024	-0.018	13.941	0.821	0.821	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.744	-0.854	15.486	-15.923	-15.923	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.051	0.021	17.142	-0.260	-0.260	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.849	-0.894	16.235	-16.057	-16.057	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.051	-0.032	10.717	-0.904	-0.904	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.003	-0.002	14.138	-0.325	-0.325	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.009	-0.010	16.985	0.414	0.414	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.906	0.950	13.160	20.867	20.867	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.047	-0.020	9.095	-1.154	-1.154	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.060	-0.014	14.704	1.055	1.055	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.035	-0.021	16.601	0.456	0.456	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.838	0.929	19.331	11.333	11.333	0.000	0.000	0.000	0.000
346	A	346	CYS	0	0.004	0.003	20.785	-0.401	-0.401	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.835	0.927	21.579	13.599	13.599	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.017	0.001	24.903	-0.257	-0.257	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.051	-0.059	26.440	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.024	-0.023	21.998	0.255	0.255	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.012	-0.008	25.487	0.067	0.067	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.039	0.025	29.008	0.058	0.058	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.045	-0.017	30.355	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.018	-0.014	27.600	0.169	0.169	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.919	0.972	29.772	8.766	8.766	0.000	0.000	0.000	0.000
356	A	356	TYR	0	0.100	0.053	24.121	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	357	PHE	0	-0.027	-0.025	27.693	0.683	0.683	0.000	0.000	0.000	0.000
358	A	358	LYS	1	1.001	1.019	26.750	10.316	10.316	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.030	-0.013	21.268	0.271	0.271	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.032	-0.023	25.129	0.183	0.183	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.026	0.006	23.165	-0.882	-0.882	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.072	0.043	18.081	-0.023	-0.023	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.026	0.015	17.924	-0.666	-0.666	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.008	0.004	20.089	-0.173	-0.173	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.773	-0.901	18.274	-16.103	-16.103	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.022	-0.007	21.213	0.188	0.188	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.120	-0.058	23.321	0.573	0.573	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.024	-0.048	15.678	-0.310	-0.310	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.002	-0.007	17.685	-0.909	-0.909	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.017	0.007	11.299	-0.284	-0.284	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.065	0.036	13.406	-0.968	-0.968	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.839	-0.911	14.909	-14.868	-14.868	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.016	0.028	16.908	0.502	0.502	0.000	0.000	0.000	0.000
374	A	374	TYR	0	0.065	0.006	17.886	0.324	0.324	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.113	-0.044	20.578	1.321	1.321	0.000	0.000	0.000	0.000
376	A	376	ILE	0	0.010	0.012	21.053	0.050	0.050	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.034	0.007	23.007	0.712	0.712	0.000	0.000	0.000	0.000
378	A	378	ASN	0	-0.030	-0.014	25.072	0.132	0.132	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.006	-0.004	25.399	0.300	0.300	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.983	0.997	23.051	12.489	12.489	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.027	0.002	24.578	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.014	-0.013	28.010	0.018	0.018	0.000	0.000	0.000	0.000
383	A	383	PHE	0	0.014	0.008	21.435	0.205	0.205	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.919	0.953	25.515	10.025	10.025	0.000	0.000	0.000	0.000
385	A	385	GLY	0	-0.004	0.009	24.822	0.255	0.255	0.000	0.000	0.000	0.000
386	A	386	GLN	0	0.077	0.029	21.665	-0.242	-0.242	0.000	0.000	0.000	0.000
387	A	387	ASN	0	0.030	0.035	25.159	0.371	0.371	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.016	-0.007	28.958	0.095	0.095	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.057	-0.043	30.563	0.158	0.158	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.020	-0.012	32.006	0.197	0.197	0.000	0.000	0.000	0.000
391	A	391	ASN	0	-0.060	-0.030	26.654	0.319	0.319	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.062	0.030	29.296	-0.324	-0.324	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.901	0.953	27.653	10.752	10.752	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.007	0.016	25.131	-0.213	-0.213	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.041	-0.004	26.019	-0.365	-0.365	0.000	0.000	0.000	0.000
396	A	396	THR	0	-0.004	-0.008	28.689	0.299	0.299	0.000	0.000	0.000	0.000
397	A	397	PRO	0	-0.041	-0.031	30.536	-0.070	-0.070	0.000	0.000	0.000	0.000
398	A	398	ILE	0	0.026	0.026	30.212	-0.152	-0.152	0.000	0.000	0.000	0.000
399	A	399	THR	0	0.022	-0.008	33.558	0.174	0.174	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.038	0.022	36.738	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.833	0.910	32.187	9.507	9.507	0.000	0.000	0.000	0.000
402	A	402	GLY	0	0.010	0.000	38.147	0.055	0.055	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.016	-0.002	40.992	0.171	0.171	0.000	0.000	0.000	0.000
404	A	404	VAL	0	0.035	0.009	43.388	0.169	0.169	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.964	0.974	42.681	7.247	7.247	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.926	0.967	41.626	7.470	7.470	0.000	0.000	0.000	0.000
407	A	407	ILE	0	0.045	0.022	46.696	0.126	0.126	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.069	-0.018	48.023	0.149	0.149	0.000	0.000	0.000	0.000
409	A	409	ARG	1	0.906	0.942	50.909	5.717	5.717	0.000	0.000	0.000	0.000
410	A	410	PHE	0	-0.014	0.003	47.351	-0.059	-0.059	0.000	0.000	0.000	0.000
411	A	411	CYS	-1	-0.927	-0.948	47.682	-6.474	-6.474	0.000	0.000	0.000	0.000

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