FMO DATABASE

FMODB ID: J4829

Calculation Name: 2IMA-B-Xray547

Preferred Name: Botulinum neurotoxin type A

Target Type: SINGLE PROTEIN

Ligand Name: (2e)-3-(2,4-dichlorophenyl)-n-hydroxyacrylamide | zinc ion

Ligand 3-letter code: GB4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IMA

Chain ID: B

ChEMBL ID: CHEMBL5192

UniProt ID: P0DPI0

Base Structure: X-ray

Registration Date: 2025-10-04

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7730331.753491
FMO2-HF: Nuclear repulsion	7566662.550834
FMO2-HF: Total energy	-163669.202656
FMO2-MP2: Total energy	-164153.703208

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9:SER)

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.
42.047	45.801	-0.024	-1.581	-2.148	-0.006

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.920

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	-7	GLY	0	-0.019	-0.006	3.812	5.228	7.908	-0.028	-1.221	-1.432	-0.006
4	A	-6	LEU	0	0.044	0.019	5.596	2.651	2.737	-0.001	-0.004	-0.080	0.000
377	A	380	PRO	0	-0.022	-0.019	4.061	-8.430	-8.333	-0.001	-0.041	-0.055	0.000
378	A	381	LYS	1	0.939	0.951	3.862	48.559	49.450	0.006	-0.315	-0.581	0.000
5	A	-5	VAL	0	0.044	0.029	7.965	2.508	2.508	0.000	0.000	0.000	0.000
6	A	-4	PRO	0	-0.059	-0.016	9.066	-0.505	-0.505	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.940	0.956	10.323	17.939	17.939	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	0.033	0.031	13.758	0.314	0.314	0.000	0.000	0.000	0.000
9	A	-1	SER	0	0.003	-0.005	13.224	-0.935	-0.935	0.000	0.000	0.000	0.000
10	A	0	HIS	0	-0.023	-0.016	13.314	-1.023	-1.023	0.000	0.000	0.000	0.000
11	A	1	MET	0	-0.054	-0.010	11.915	-0.862	-0.862	0.000	0.000	0.000	0.000
12	A	2	GLN	0	-0.056	-0.035	14.477	1.436	1.436	0.000	0.000	0.000	0.000
13	A	3	PHE	0	-0.029	-0.013	17.429	0.991	0.991	0.000	0.000	0.000	0.000
14	A	4	VAL	0	-0.023	-0.007	14.993	0.622	0.622	0.000	0.000	0.000	0.000
15	A	5	ASN	0	0.003	-0.006	16.168	-0.552	-0.552	0.000	0.000	0.000	0.000
16	A	6	LYS	1	0.847	0.899	14.977	15.433	15.433	0.000	0.000	0.000	0.000
17	A	7	GLN	0	-0.029	-0.020	7.663	-0.463	-0.463	0.000	0.000	0.000	0.000
18	A	8	PHE	0	0.031	0.023	11.560	-0.726	-0.726	0.000	0.000	0.000	0.000
19	A	9	ASN	0	-0.039	-0.035	10.283	-5.291	-5.291	0.000	0.000	0.000	0.000
20	A	10	TYR	0	0.023	0.011	12.702	1.470	1.470	0.000	0.000	0.000	0.000
21	A	11	LYS	1	0.856	0.899	14.329	19.429	19.429	0.000	0.000	0.000	0.000
22	A	12	ASP	-1	-0.794	-0.861	14.808	-20.211	-20.211	0.000	0.000	0.000	0.000
23	A	13	PRO	0	-0.001	-0.011	17.302	0.653	0.653	0.000	0.000	0.000	0.000
24	A	14	VAL	0	-0.009	0.006	21.157	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	15	ASN	0	0.023	-0.001	21.731	0.708	0.708	0.000	0.000	0.000	0.000
26	A	16	GLY	0	0.041	0.037	25.210	0.433	0.433	0.000	0.000	0.000	0.000
27	A	17	VAL	0	-0.032	-0.009	25.160	0.398	0.398	0.000	0.000	0.000	0.000
28	A	18	ASP	-1	-0.827	-0.914	21.183	-14.485	-14.485	0.000	0.000	0.000	0.000
29	A	19	ILE	0	-0.004	0.018	18.046	-0.708	-0.708	0.000	0.000	0.000	0.000
30	A	20	ALA	0	-0.003	-0.001	21.937	0.532	0.532	0.000	0.000	0.000	0.000
31	A	21	TYR	0	0.056	0.035	23.964	-0.570	-0.570	0.000	0.000	0.000	0.000
32	A	22	ILE	0	-0.005	-0.007	26.127	0.381	0.381	0.000	0.000	0.000	0.000
33	A	23	LYS	1	0.874	0.935	28.672	9.017	9.017	0.000	0.000	0.000	0.000
34	A	24	ILE	0	0.014	0.000	29.282	0.024	0.024	0.000	0.000	0.000	0.000
35	A	25	PRO	0	0.001	-0.001	32.897	0.158	0.158	0.000	0.000	0.000	0.000
36	A	26	ASN	0	-0.003	0.022	35.136	0.408	0.408	0.000	0.000	0.000	0.000
37	A	27	VAL	0	0.033	0.026	33.124	0.096	0.096	0.000	0.000	0.000	0.000
38	A	28	GLY	0	0.000	0.007	36.155	0.067	0.067	0.000	0.000	0.000	0.000
39	A	29	GLN	0	-0.045	-0.034	36.624	-0.319	-0.319	0.000	0.000	0.000	0.000
40	A	30	MET	0	0.063	0.079	29.348	0.027	0.027	0.000	0.000	0.000	0.000
41	A	31	GLN	0	0.023	0.005	31.021	0.078	0.078	0.000	0.000	0.000	0.000
42	A	32	PRO	0	-0.038	-0.025	29.349	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	33	VAL	0	0.034	0.037	25.040	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	34	LYS	1	0.818	0.896	18.807	16.049	16.049	0.000	0.000	0.000	0.000
45	A	35	ALA	0	-0.006	0.000	21.456	-0.373	-0.373	0.000	0.000	0.000	0.000
46	A	36	PHE	0	0.025	-0.002	17.390	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	37	LYS	1	0.864	0.931	20.162	11.748	11.748	0.000	0.000	0.000	0.000
48	A	38	ILE	0	-0.003	0.003	17.028	-0.219	-0.219	0.000	0.000	0.000	0.000
49	A	39	HIS	0	0.026	0.006	19.365	0.425	0.425	0.000	0.000	0.000	0.000
50	A	40	ASN	0	0.016	0.008	22.349	0.521	0.521	0.000	0.000	0.000	0.000
51	A	41	LYS	1	0.887	0.946	26.077	10.030	10.030	0.000	0.000	0.000	0.000
52	A	42	ILE	0	0.018	0.011	22.598	0.173	0.173	0.000	0.000	0.000	0.000
53	A	43	TRP	0	-0.004	-0.011	22.519	-0.606	-0.606	0.000	0.000	0.000	0.000
54	A	44	VAL	0	-0.018	-0.008	17.490	0.029	0.029	0.000	0.000	0.000	0.000
55	A	45	ILE	0	0.053	0.015	20.695	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	46	PRO	0	-0.069	-0.023	16.877	0.046	0.046	0.000	0.000	0.000	0.000
57	A	47	GLU	-1	-0.772	-0.885	19.013	-14.268	-14.268	0.000	0.000	0.000	0.000
58	A	48	ARG	1	0.804	0.877	22.052	12.843	12.843	0.000	0.000	0.000	0.000
59	A	49	ASP	-1	-0.751	-0.854	24.113	-10.382	-10.382	0.000	0.000	0.000	0.000
60	A	50	THR	0	-0.006	0.018	27.158	0.103	0.103	0.000	0.000	0.000	0.000
61	A	51	PHE	0	-0.036	-0.029	26.542	0.314	0.314	0.000	0.000	0.000	0.000
62	A	52	THR	0	-0.070	-0.071	29.903	0.319	0.319	0.000	0.000	0.000	0.000
63	A	53	ASN	0	-0.016	-0.018	32.604	0.420	0.420	0.000	0.000	0.000	0.000
64	A	54	PRO	0	-0.019	0.001	35.151	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	55	GLU	-1	-0.956	-0.978	37.696	-7.759	-7.759	0.000	0.000	0.000	0.000
66	A	56	GLU	-1	-0.835	-0.879	32.631	-9.722	-9.722	0.000	0.000	0.000	0.000
67	A	57	GLY	0	0.029	0.016	32.682	-0.302	-0.302	0.000	0.000	0.000	0.000
68	A	58	ASP	-1	-0.896	-0.946	31.746	-9.411	-9.411	0.000	0.000	0.000	0.000
69	A	59	LEU	0	-0.016	-0.021	25.940	-0.147	-0.147	0.000	0.000	0.000	0.000
70	A	60	ASN	0	-0.064	-0.042	29.694	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	61	PRO	0	-0.021	-0.010	31.718	0.054	0.054	0.000	0.000	0.000	0.000
72	A	62	PRO	0	0.014	0.003	34.111	0.148	0.148	0.000	0.000	0.000	0.000
73	A	63	PRO	0	-0.039	-0.010	37.734	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	64	GLU	-1	-0.920	-0.972	40.609	-7.121	-7.121	0.000	0.000	0.000	0.000
75	A	65	ALA	0	-0.025	-0.014	40.565	0.142	0.142	0.000	0.000	0.000	0.000
76	A	66	LYS	1	0.887	0.963	36.440	8.431	8.431	0.000	0.000	0.000	0.000
77	A	67	GLN	0	0.024	0.021	32.675	0.280	0.280	0.000	0.000	0.000	0.000
78	A	68	VAL	0	0.058	0.028	32.854	0.227	0.227	0.000	0.000	0.000	0.000
79	A	69	PRO	0	-0.014	-0.014	34.142	-0.206	-0.206	0.000	0.000	0.000	0.000
80	A	70	VAL	0	-0.017	-0.011	29.218	0.045	0.045	0.000	0.000	0.000	0.000
81	A	71	SER	0	0.023	0.003	29.101	0.034	0.034	0.000	0.000	0.000	0.000
82	A	72	TYR	0	-0.008	-0.009	23.276	-0.170	-0.170	0.000	0.000	0.000	0.000
83	A	73	TYR	0	0.048	0.022	27.049	0.024	0.024	0.000	0.000	0.000	0.000
84	A	74	ASP	-1	-0.779	-0.887	22.637	-13.517	-13.517	0.000	0.000	0.000	0.000
85	A	75	SER	0	0.017	0.014	25.176	-0.331	-0.331	0.000	0.000	0.000	0.000
86	A	76	THR	0	-0.041	-0.019	21.597	0.048	0.048	0.000	0.000	0.000	0.000
87	A	77	TYR	0	-0.023	-0.014	16.569	-0.274	-0.274	0.000	0.000	0.000	0.000
88	A	78	LEU	0	-0.073	-0.028	16.987	0.429	0.429	0.000	0.000	0.000	0.000
89	A	79	SER	0	0.006	-0.001	19.182	0.382	0.382	0.000	0.000	0.000	0.000
90	A	80	THR	0	-0.048	-0.053	17.174	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	81	ASP	-1	-0.799	-0.904	15.957	-17.587	-17.587	0.000	0.000	0.000	0.000
92	A	82	ASN	0	-0.017	-0.018	11.973	-0.833	-0.833	0.000	0.000	0.000	0.000
93	A	83	GLU	-1	-0.759	-0.848	11.810	-19.356	-19.356	0.000	0.000	0.000	0.000
94	A	84	LYS	1	0.847	0.929	13.763	14.090	14.090	0.000	0.000	0.000	0.000
95	A	85	ASP	-1	-0.815	-0.893	9.324	-29.635	-29.635	0.000	0.000	0.000	0.000
96	A	86	ASN	0	-0.061	-0.042	8.544	-5.149	-5.149	0.000	0.000	0.000	0.000
97	A	87	TYR	0	0.032	0.001	10.324	-0.835	-0.835	0.000	0.000	0.000	0.000
98	A	88	LEU	0	-0.006	0.006	12.995	0.237	0.237	0.000	0.000	0.000	0.000
99	A	89	LYS	1	0.774	0.860	6.821	31.542	31.542	0.000	0.000	0.000	0.000
100	A	90	GLY	0	0.021	0.005	10.375	-0.742	-0.742	0.000	0.000	0.000	0.000
101	A	91	VAL	0	0.020	0.003	11.664	0.619	0.619	0.000	0.000	0.000	0.000
102	A	92	THR	0	-0.038	-0.025	11.586	1.045	1.045	0.000	0.000	0.000	0.000
103	A	93	LYS	1	0.769	0.873	7.016	38.823	38.823	0.000	0.000	0.000	0.000
104	A	94	LEU	0	-0.019	-0.001	12.049	0.727	0.727	0.000	0.000	0.000	0.000
105	A	95	PHE	0	0.042	0.020	15.553	1.244	1.244	0.000	0.000	0.000	0.000
106	A	96	GLU	-1	-0.749	-0.867	13.102	-17.896	-17.896	0.000	0.000	0.000	0.000
107	A	97	ARG	1	0.773	0.889	14.919	18.670	18.670	0.000	0.000	0.000	0.000
108	A	98	ILE	0	0.034	0.046	16.411	0.907	0.907	0.000	0.000	0.000	0.000
109	A	99	TYR	0	0.030	0.022	18.825	0.949	0.949	0.000	0.000	0.000	0.000
110	A	100	SER	0	-0.044	-0.031	16.839	0.564	0.564	0.000	0.000	0.000	0.000
111	A	101	THR	0	-0.044	-0.027	18.923	0.828	0.828	0.000	0.000	0.000	0.000
112	A	102	ASP	-1	-0.826	-0.919	22.344	-11.212	-11.212	0.000	0.000	0.000	0.000
113	A	103	LEU	0	0.002	0.004	25.634	0.193	0.193	0.000	0.000	0.000	0.000
114	A	104	GLY	0	0.046	0.015	23.471	0.211	0.211	0.000	0.000	0.000	0.000
115	A	105	ARG	1	0.788	0.891	21.694	13.039	13.039	0.000	0.000	0.000	0.000
116	A	106	MET	0	-0.030	0.009	25.136	0.216	0.216	0.000	0.000	0.000	0.000
117	A	107	LEU	0	0.033	0.041	25.706	0.284	0.284	0.000	0.000	0.000	0.000
118	A	108	LEU	0	-0.010	-0.002	21.429	0.235	0.235	0.000	0.000	0.000	0.000
119	A	109	THR	0	-0.028	-0.027	25.829	0.158	0.158	0.000	0.000	0.000	0.000
120	A	110	SER	0	-0.040	-0.027	28.254	0.448	0.448	0.000	0.000	0.000	0.000
121	A	111	ILE	0	0.033	0.028	26.663	0.343	0.343	0.000	0.000	0.000	0.000
122	A	112	VAL	0	-0.031	-0.002	25.906	0.255	0.255	0.000	0.000	0.000	0.000
123	A	113	ARG	1	0.925	0.957	29.094	10.218	10.218	0.000	0.000	0.000	0.000
124	A	114	GLY	0	0.027	0.018	32.226	0.316	0.316	0.000	0.000	0.000	0.000
125	A	115	ILE	0	-0.014	-0.010	33.223	0.014	0.014	0.000	0.000	0.000	0.000
126	A	116	PRO	0	-0.021	0.003	34.018	0.265	0.265	0.000	0.000	0.000	0.000
127	A	117	PHE	0	-0.001	0.006	37.250	0.078	0.078	0.000	0.000	0.000	0.000
128	A	118	TRP	0	-0.077	-0.051	38.830	0.174	0.174	0.000	0.000	0.000	0.000
129	A	119	GLY	0	-0.003	-0.012	42.944	0.188	0.188	0.000	0.000	0.000	0.000
130	A	120	GLY	0	0.017	0.005	45.132	0.055	0.055	0.000	0.000	0.000	0.000
131	A	121	SER	0	-0.078	-0.061	45.897	0.095	0.095	0.000	0.000	0.000	0.000
132	A	122	THR	0	-0.018	-0.010	49.524	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	123	ILE	0	-0.010	-0.001	52.598	0.155	0.155	0.000	0.000	0.000	0.000
134	A	124	ASP	-1	-0.869	-0.943	52.535	-5.828	-5.828	0.000	0.000	0.000	0.000
135	A	125	THR	0	-0.043	-0.022	53.273	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	126	GLU	-1	-0.852	-0.897	49.468	-6.338	-6.338	0.000	0.000	0.000	0.000
137	A	127	LEU	0	-0.033	-0.011	45.231	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	128	LYS	1	0.959	0.968	45.258	6.739	6.739	0.000	0.000	0.000	0.000
139	A	129	VAL	0	0.005	0.021	38.751	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	130	ILE	0	0.017	-0.001	40.554	0.159	0.159	0.000	0.000	0.000	0.000
141	A	131	ASP	-1	-0.854	-0.933	39.310	-7.889	-7.889	0.000	0.000	0.000	0.000
142	A	132	THR	0	-0.025	-0.036	37.633	-0.321	-0.321	0.000	0.000	0.000	0.000
143	A	133	ASN	0	0.020	-0.005	35.266	-0.363	-0.363	0.000	0.000	0.000	0.000
144	A	134	CYS	0	-0.044	-0.012	33.962	-0.141	-0.141	0.000	0.000	0.000	0.000
145	A	135	ILE	0	-0.012	-0.004	27.866	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	136	ASN	0	-0.010	-0.010	32.117	0.171	0.171	0.000	0.000	0.000	0.000
147	A	137	VAL	0	-0.001	-0.010	28.036	-0.270	-0.270	0.000	0.000	0.000	0.000
148	A	138	ILE	0	-0.014	-0.002	30.029	0.302	0.302	0.000	0.000	0.000	0.000
149	A	139	GLN	0	-0.069	-0.042	29.413	-0.562	-0.562	0.000	0.000	0.000	0.000
150	A	140	PRO	0	-0.016	-0.025	27.845	0.148	0.148	0.000	0.000	0.000	0.000
151	A	141	ASP	-1	-0.835	-0.879	30.497	-9.042	-9.042	0.000	0.000	0.000	0.000
152	A	142	GLY	0	-0.011	0.002	33.416	0.279	0.279	0.000	0.000	0.000	0.000
153	A	143	SER	0	-0.080	-0.056	34.962	0.169	0.169	0.000	0.000	0.000	0.000
154	A	144	TYR	0	0.011	-0.018	34.292	-0.332	-0.332	0.000	0.000	0.000	0.000
155	A	145	ARG	1	0.822	0.893	29.027	10.535	10.535	0.000	0.000	0.000	0.000
156	A	146	SER	0	0.013	0.018	33.400	-0.336	-0.336	0.000	0.000	0.000	0.000
157	A	147	GLU	-1	-0.794	-0.875	28.265	-11.104	-11.104	0.000	0.000	0.000	0.000
158	A	148	GLU	-1	-0.804	-0.886	32.456	-8.716	-8.716	0.000	0.000	0.000	0.000
159	A	149	LEU	0	-0.092	-0.045	27.434	-0.311	-0.311	0.000	0.000	0.000	0.000
160	A	150	ASN	0	-0.012	-0.015	29.284	0.406	0.406	0.000	0.000	0.000	0.000
161	A	151	LEU	0	-0.009	-0.010	24.510	0.171	0.171	0.000	0.000	0.000	0.000
162	A	152	VAL	0	0.020	0.019	24.672	-0.294	-0.294	0.000	0.000	0.000	0.000
163	A	153	ILE	0	-0.033	-0.007	19.937	0.158	0.158	0.000	0.000	0.000	0.000
164	A	154	ILE	0	-0.007	-0.001	22.229	-0.249	-0.249	0.000	0.000	0.000	0.000
165	A	155	GLY	0	0.070	0.037	21.229	-0.170	-0.170	0.000	0.000	0.000	0.000
166	A	156	PRO	0	-0.030	-0.009	21.481	0.528	0.528	0.000	0.000	0.000	0.000
167	A	157	SER	0	0.060	0.029	24.526	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	158	ALA	0	0.029	0.017	26.713	-0.407	-0.407	0.000	0.000	0.000	0.000
169	A	159	ASP	-1	-0.833	-0.924	28.031	-11.322	-11.322	0.000	0.000	0.000	0.000
170	A	160	ILE	0	-0.039	-0.032	21.874	-0.245	-0.245	0.000	0.000	0.000	0.000
171	A	161	ILE	0	-0.037	-0.028	23.557	-0.565	-0.565	0.000	0.000	0.000	0.000
172	A	162	GLN	0	-0.007	0.030	25.346	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	163	PHE	0	-0.028	-0.025	21.095	-0.348	-0.348	0.000	0.000	0.000	0.000
174	A	164	GLU	-1	-0.759	-0.880	26.448	-9.545	-9.545	0.000	0.000	0.000	0.000
175	A	165	CYS	0	-0.057	0.004	28.344	-0.255	-0.255	0.000	0.000	0.000	0.000
176	A	166	LYS	1	0.803	0.925	29.829	10.287	10.287	0.000	0.000	0.000	0.000
177	A	167	SER	0	-0.009	-0.018	31.653	-0.214	-0.214	0.000	0.000	0.000	0.000
178	A	168	PHE	0	0.038	0.025	32.505	0.156	0.156	0.000	0.000	0.000	0.000
179	A	169	GLY	0	-0.006	-0.002	36.934	0.018	0.018	0.000	0.000	0.000	0.000
180	A	170	HIS	0	0.037	0.014	40.534	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	171	GLU	-1	-0.872	-0.942	43.564	-6.989	-6.989	0.000	0.000	0.000	0.000
182	A	172	VAL	0	-0.034	-0.016	47.031	0.152	0.152	0.000	0.000	0.000	0.000
183	A	173	LEU	0	-0.048	-0.007	44.944	0.016	0.016	0.000	0.000	0.000	0.000
184	A	174	ASN	0	0.025	-0.001	44.052	-0.235	-0.235	0.000	0.000	0.000	0.000
185	A	175	LEU	0	0.027	0.013	39.844	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.012	-0.002	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	177	ARG	1	0.910	0.963	39.616	7.321	7.321	0.000	0.000	0.000	0.000
188	A	178	ASN	0	0.032	-0.001	42.955	0.072	0.072	0.000	0.000	0.000	0.000
189	A	179	GLY	0	0.032	0.021	42.219	0.129	0.129	0.000	0.000	0.000	0.000
190	A	180	TYR	0	-0.008	0.010	41.393	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	181	GLY	0	0.036	0.025	37.761	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	182	SER	0	-0.002	-0.010	36.317	0.120	0.120	0.000	0.000	0.000	0.000
193	A	183	THR	0	0.024	0.002	30.727	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	184	GLN	0	-0.083	-0.046	29.640	0.087	0.087	0.000	0.000	0.000	0.000
195	A	185	TYR	0	0.062	0.015	27.749	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	186	ILE	0	-0.023	-0.016	23.974	0.222	0.222	0.000	0.000	0.000	0.000
197	A	187	ARG	1	0.717	0.827	24.495	9.999	9.999	0.000	0.000	0.000	0.000
198	A	188	PHE	0	0.020	-0.013	17.361	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	189	SER	0	0.039	0.009	18.124	-0.513	-0.513	0.000	0.000	0.000	0.000
200	A	190	PRO	0	-0.053	-0.002	13.606	0.138	0.138	0.000	0.000	0.000	0.000
201	A	191	ASP	-1	-0.838	-0.905	13.432	-23.266	-23.266	0.000	0.000	0.000	0.000
202	A	192	PHE	0	0.061	0.014	15.415	-0.238	-0.238	0.000	0.000	0.000	0.000
203	A	193	THR	0	-0.038	-0.018	18.590	0.119	0.119	0.000	0.000	0.000	0.000
204	A	194	PHE	0	0.028	0.018	20.729	0.178	0.178	0.000	0.000	0.000	0.000
205	A	195	GLY	0	0.024	0.012	23.855	-0.399	-0.399	0.000	0.000	0.000	0.000
206	A	196	PHE	0	-0.015	-0.012	24.887	0.280	0.280	0.000	0.000	0.000	0.000
207	A	197	GLU	-1	-0.915	-0.932	28.100	-9.957	-9.957	0.000	0.000	0.000	0.000
208	A	198	GLU	-1	-0.863	-0.922	29.448	-10.261	-10.261	0.000	0.000	0.000	0.000
209	A	199	SER	0	-0.024	-0.033	32.008	0.272	0.272	0.000	0.000	0.000	0.000
210	A	200	LEU	0	0.024	0.003	35.142	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	201	GLU	-1	-0.939	-0.954	37.375	-7.786	-7.786	0.000	0.000	0.000	0.000
212	A	202	VAL	0	0.002	-0.004	32.406	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	203	ASP	-1	-0.878	-0.937	35.449	-8.194	-8.194	0.000	0.000	0.000	0.000
214	A	204	THR	0	-0.085	-0.047	32.974	0.013	0.013	0.000	0.000	0.000	0.000
215	A	205	ASN	0	-0.044	-0.045	28.695	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	206	PRO	0	0.075	0.045	32.553	-0.184	-0.184	0.000	0.000	0.000	0.000
217	A	207	LEU	0	-0.048	-0.026	29.550	0.015	0.015	0.000	0.000	0.000	0.000
218	A	208	LEU	0	-0.054	-0.025	27.429	-0.321	-0.321	0.000	0.000	0.000	0.000
219	A	209	GLY	0	0.027	0.028	30.556	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	210	ALA	0	-0.002	-0.002	33.098	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	211	GLY	0	-0.025	0.002	28.924	-0.175	-0.175	0.000	0.000	0.000	0.000
222	A	212	LYS	1	0.984	0.988	26.981	10.619	10.619	0.000	0.000	0.000	0.000
223	A	213	PHE	0	-0.011	0.001	23.638	-0.676	-0.676	0.000	0.000	0.000	0.000
224	A	214	ALA	0	0.039	0.028	20.238	0.262	0.262	0.000	0.000	0.000	0.000
225	A	215	THR	0	-0.005	0.003	21.952	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	216	ASP	-1	-0.719	-0.823	18.222	-18.639	-18.639	0.000	0.000	0.000	0.000
227	A	217	PRO	0	0.063	0.017	16.037	0.605	0.605	0.000	0.000	0.000	0.000
228	A	218	ALA	0	0.003	-0.001	17.430	0.298	0.298	0.000	0.000	0.000	0.000
229	A	219	VAL	0	-0.009	-0.003	19.184	0.609	0.609	0.000	0.000	0.000	0.000
230	A	220	THR	0	0.004	0.007	21.473	0.701	0.701	0.000	0.000	0.000	0.000
231	A	221	LEU	0	-0.018	-0.002	18.491	0.454	0.454	0.000	0.000	0.000	0.000
232	A	222	ALA	0	-0.006	-0.015	21.946	0.499	0.499	0.000	0.000	0.000	0.000
233	A	223	HIS	0	-0.048	-0.032	24.281	0.690	0.690	0.000	0.000	0.000	0.000
234	A	224	GLU	-1	-0.778	-0.911	25.184	-10.781	-10.781	0.000	0.000	0.000	0.000
235	A	225	LEU	0	-0.007	-0.003	22.482	0.407	0.407	0.000	0.000	0.000	0.000
236	A	226	ILE	0	-0.040	-0.010	26.912	0.402	0.402	0.000	0.000	0.000	0.000
237	A	227	HIS	1	0.818	0.906	30.079	10.331	10.331	0.000	0.000	0.000	0.000
238	A	228	ALA	0	0.040	-0.003	28.770	0.348	0.348	0.000	0.000	0.000	0.000
239	A	229	GLY	0	-0.001	-0.007	30.678	0.287	0.287	0.000	0.000	0.000	0.000
240	A	230	HIS	1	0.801	0.861	32.269	9.551	9.551	0.000	0.000	0.000	0.000
241	A	231	ARG	1	0.888	0.938	33.118	9.563	9.563	0.000	0.000	0.000	0.000
242	A	232	LEU	0	-0.033	-0.003	30.373	0.199	0.199	0.000	0.000	0.000	0.000
243	A	233	TYR	0	-0.054	-0.050	33.304	0.312	0.312	0.000	0.000	0.000	0.000
244	A	234	GLY	0	-0.020	0.009	37.640	0.247	0.247	0.000	0.000	0.000	0.000
245	A	235	ILE	0	-0.023	-0.025	37.535	0.249	0.249	0.000	0.000	0.000	0.000
246	A	236	ALA	0	0.020	0.022	37.492	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	237	ILE	0	-0.040	-0.008	39.229	0.260	0.260	0.000	0.000	0.000	0.000
248	A	238	ASN	0	-0.046	-0.034	40.443	-0.274	-0.274	0.000	0.000	0.000	0.000
249	A	239	PRO	0	0.041	0.007	38.750	0.094	0.094	0.000	0.000	0.000	0.000
250	A	240	ASN	0	0.036	0.024	41.078	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	241	ARG	1	0.826	0.919	44.030	6.842	6.842	0.000	0.000	0.000	0.000
252	A	242	VAL	0	0.008	-0.003	42.347	-0.220	-0.220	0.000	0.000	0.000	0.000
253	A	243	PHE	-1	-0.792	-0.869	43.204	-7.194	-7.194	0.000	0.000	0.000	0.000
254	A	257	GLU	0	-0.180	-0.108	42.425	0.225	0.225	0.000	0.000	0.000	0.000
255	A	258	VAL	0	0.055	0.026	37.377	-0.202	-0.202	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.062	0.038	38.009	0.163	0.163	0.000	0.000	0.000	0.000
257	A	260	PHE	0	0.067	0.010	39.208	-0.182	-0.182	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.784	-0.855	35.311	-9.064	-9.064	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.840	-0.907	33.061	-9.982	-9.982	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.001	0.003	34.974	-0.223	-0.223	0.000	0.000	0.000	0.000
261	A	264	ARG	1	0.828	0.908	36.658	7.883	7.883	0.000	0.000	0.000	0.000
262	A	265	THR	0	-0.031	-0.032	31.029	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	266	PHE	0	0.001	0.021	30.355	-0.301	-0.301	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.026	0.013	32.715	-0.218	-0.218	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.023	0.008	35.297	0.102	0.102	0.000	0.000	0.000	0.000
266	A	269	HIS	0	-0.004	-0.018	36.308	0.375	0.375	0.000	0.000	0.000	0.000
267	A	270	ASP	-1	-0.718	-0.864	36.836	-8.488	-8.488	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.044	-0.017	38.123	0.195	0.195	0.000	0.000	0.000	0.000
269	A	272	LYS	1	0.815	0.900	39.915	8.059	8.059	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.011	0.023	41.245	0.192	0.192	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.037	-0.008	39.935	0.047	0.047	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.815	-0.896	44.294	-6.316	-6.316	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.063	0.013	47.638	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.055	-0.025	48.839	0.021	0.021	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.058	0.030	48.091	-0.103	-0.103	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.872	-0.916	42.854	-7.567	-7.567	0.000	0.000	0.000	0.000
277	A	280	ASN	0	-0.008	-0.037	46.326	-0.181	-0.181	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.918	-0.938	48.713	-6.185	-6.185	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.010	-0.012	45.108	0.007	0.007	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.830	0.916	45.338	6.732	6.732	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.007	-0.004	46.786	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	285	TYR	0	-0.010	-0.001	46.886	0.131	0.131	0.000	0.000	0.000	0.000
283	A	286	TYR	0	0.011	-0.013	43.025	0.059	0.059	0.000	0.000	0.000	0.000
284	A	287	TYR	0	-0.023	0.001	46.372	0.046	0.046	0.000	0.000	0.000	0.000
285	A	288	ASN	0	-0.041	-0.037	48.020	0.087	0.087	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.885	0.961	46.382	6.497	6.497	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.048	0.014	40.583	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.913	0.961	46.414	6.072	6.072	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.843	-0.908	49.366	-6.181	-6.181	0.000	0.000	0.000	0.000
290	A	293	ILE	0	-0.003	0.023	44.182	0.074	0.074	0.000	0.000	0.000	0.000
291	A	294	ALA	0	0.008	-0.002	47.515	0.045	0.045	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.057	-0.022	49.084	0.141	0.141	0.000	0.000	0.000	0.000
293	A	296	THR	0	0.018	-0.012	48.911	0.107	0.107	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.013	0.002	44.905	0.049	0.049	0.000	0.000	0.000	0.000
295	A	298	ASN	0	-0.067	-0.026	49.207	0.008	0.008	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.903	0.962	52.703	5.877	5.877	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.010	0.005	50.299	0.089	0.089	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.886	0.936	52.212	5.707	5.707	0.000	0.000	0.000	0.000
299	A	302	SER	0	0.015	0.009	51.777	0.006	0.006	0.000	0.000	0.000	0.000
300	A	303	ILE	0	-0.031	-0.013	43.713	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.010	0.021	47.162	0.050	0.050	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.056	0.014	44.641	-0.100	-0.100	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.010	-0.013	45.046	-0.090	-0.090	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.022	-0.015	41.483	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.025	0.023	41.141	-0.164	-0.164	0.000	0.000	0.000	0.000
306	A	309	SER	0	0.028	0.008	43.175	0.155	0.155	0.000	0.000	0.000	0.000
307	A	310	LEU	0	0.050	0.024	44.852	-0.134	-0.134	0.000	0.000	0.000	0.000
308	A	311	GLN	0	-0.001	0.000	45.846	-0.166	-0.166	0.000	0.000	0.000	0.000
309	A	312	TYR	0	0.047	0.025	36.562	-0.088	-0.088	0.000	0.000	0.000	0.000
310	A	313	MET	0	0.046	0.024	38.678	-0.147	-0.147	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.889	0.942	42.647	6.392	6.392	0.000	0.000	0.000	0.000
312	A	315	ASN	0	-0.004	-0.017	41.727	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	316	VAL	0	0.003	0.014	37.201	-0.121	-0.121	0.000	0.000	0.000	0.000
314	A	317	PHE	0	0.024	0.005	38.651	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.832	0.910	41.323	7.046	7.046	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.953	-0.975	36.750	-8.295	-8.295	0.000	0.000	0.000	0.000
317	A	320	LYS	1	0.783	0.906	36.658	8.417	8.417	0.000	0.000	0.000	0.000
318	A	321	TYR	0	-0.064	-0.070	38.172	-0.081	-0.081	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.047	-0.015	37.858	0.194	0.194	0.000	0.000	0.000	0.000
320	A	323	LEU	0	-0.055	-0.018	41.646	0.191	0.191	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.031	-0.024	45.216	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.862	-0.920	47.837	-6.605	-6.605	0.000	0.000	0.000	0.000
323	A	326	ASP	-1	-0.827	-0.914	49.812	-5.811	-5.811	0.000	0.000	0.000	0.000
324	A	327	THR	0	0.007	-0.021	52.997	-0.065	-0.065	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.031	-0.005	55.118	0.055	0.055	0.000	0.000	0.000	0.000
326	A	329	GLY	0	0.006	0.018	51.724	0.001	0.001	0.000	0.000	0.000	0.000
327	A	330	LYS	1	0.841	0.942	51.835	5.759	5.759	0.000	0.000	0.000	0.000
328	A	331	PHE	0	0.007	-0.016	46.269	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.036	-0.035	49.660	0.187	0.187	0.000	0.000	0.000	0.000
330	A	333	VAL	0	0.033	0.028	46.404	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.850	-0.925	46.760	-6.517	-6.517	0.000	0.000	0.000	0.000
332	A	335	LYS	1	0.958	0.971	47.007	5.877	5.877	0.000	0.000	0.000	0.000
333	A	336	LEU	0	0.059	0.035	46.368	-0.104	-0.104	0.000	0.000	0.000	0.000
334	A	337	LYS	1	0.899	0.947	42.549	7.153	7.153	0.000	0.000	0.000	0.000
335	A	338	PHE	0	0.026	0.024	42.245	-0.184	-0.184	0.000	0.000	0.000	0.000
336	A	339	ASP	-1	-0.813	-0.891	42.758	-6.994	-6.994	0.000	0.000	0.000	0.000
337	A	340	LYS	1	0.925	0.966	39.135	7.540	7.540	0.000	0.000	0.000	0.000
338	A	341	LEU	0	0.024	0.017	36.839	-0.211	-0.211	0.000	0.000	0.000	0.000
339	A	342	TYR	0	0.071	0.026	38.054	-0.247	-0.247	0.000	0.000	0.000	0.000
340	A	343	LYS	1	0.886	0.950	39.229	7.570	7.570	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.021	-0.014	33.885	-0.200	-0.200	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.019	-0.014	33.730	-0.283	-0.283	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.082	-0.062	35.184	-0.112	-0.112	0.000	0.000	0.000	0.000
344	A	347	GLU	-1	-0.828	-0.893	37.421	-7.766	-7.766	0.000	0.000	0.000	0.000
345	A	348	ILE	0	-0.067	-0.029	32.586	-0.149	-0.149	0.000	0.000	0.000	0.000
346	A	349	TYR	0	-0.024	-0.031	30.950	-0.377	-0.377	0.000	0.000	0.000	0.000
347	A	350	THR	0	0.050	0.027	31.019	0.101	0.101	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.730	-0.834	27.251	-11.716	-11.716	0.000	0.000	0.000	0.000
349	A	352	ASP	-1	-0.841	-0.926	28.281	-10.095	-10.095	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.044	-0.032	30.157	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	354	PHE	0	0.020	-0.007	24.000	-0.252	-0.252	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.009	0.013	25.018	-0.498	-0.498	0.000	0.000	0.000	0.000
353	A	356	LYS	1	0.858	0.933	25.641	9.444	9.444	0.000	0.000	0.000	0.000
354	A	357	PHE	0	-0.043	-0.024	24.268	-0.139	-0.139	0.000	0.000	0.000	0.000
355	A	358	PHE	0	-0.036	-0.037	19.554	-0.304	-0.304	0.000	0.000	0.000	0.000
356	A	359	LYS	1	0.845	0.940	21.261	12.091	12.091	0.000	0.000	0.000	0.000
357	A	360	VAL	0	-0.029	-0.005	20.334	-0.473	-0.473	0.000	0.000	0.000	0.000
358	A	361	LEU	0	-0.003	0.014	23.054	0.597	0.597	0.000	0.000	0.000	0.000
359	A	362	ASN	0	-0.014	-0.042	24.537	-0.770	-0.770	0.000	0.000	0.000	0.000
360	A	363	ARG	1	0.878	0.951	27.059	11.237	11.237	0.000	0.000	0.000	0.000
361	A	364	LYS	1	0.786	0.869	30.121	10.404	10.404	0.000	0.000	0.000	0.000
362	A	365	THR	0	-0.017	-0.008	33.362	0.144	0.144	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.025	-0.017	31.905	-0.201	-0.201	0.000	0.000	0.000	0.000
364	A	367	LEU	0	0.046	-0.001	32.733	-0.269	-0.269	0.000	0.000	0.000	0.000
365	A	368	ASN	0	-0.051	0.008	34.064	0.062	0.062	0.000	0.000	0.000	0.000
366	A	369	PHE	0	-0.043	-0.029	29.443	-0.304	-0.304	0.000	0.000	0.000	0.000
367	A	370	ASP	-1	-0.816	-0.908	28.755	-10.331	-10.331	0.000	0.000	0.000	0.000
368	A	371	LYS	1	0.853	0.917	29.637	8.914	8.914	0.000	0.000	0.000	0.000
369	A	372	ALA	0	-0.040	-0.022	26.465	0.075	0.075	0.000	0.000	0.000	0.000
370	A	373	VAL	0	0.043	0.028	22.748	-0.210	-0.210	0.000	0.000	0.000	0.000
371	A	374	PHE	0	0.026	-0.002	19.710	0.071	0.071	0.000	0.000	0.000	0.000
372	A	375	LYS	1	0.863	0.945	14.187	20.194	20.194	0.000	0.000	0.000	0.000
373	A	376	ILE	0	0.005	0.012	14.514	-0.434	-0.434	0.000	0.000	0.000	0.000
374	A	377	ASN	0	0.000	-0.019	8.221	-0.642	-0.642	0.000	0.000	0.000	0.000
375	A	378	ILE	0	0.090	0.058	10.327	-1.729	-1.729	0.000	0.000	0.000	0.000
376	A	379	VAL	0	0.027	0.037	4.826	-2.668	-2.668	0.000	0.000	0.000	0.000
379	A	382	VAL	0	-0.033	-0.018	5.051	3.645	3.645	0.000	0.000	0.000	0.000
380	A	383	ASN	0	0.009	0.024	7.265	1.247	1.247	0.000	0.000	0.000	0.000
381	A	384	TYR	0	0.006	-0.030	8.970	2.922	2.922	0.000	0.000	0.000	0.000
382	A	385	THR	0	-0.048	-0.026	8.842	-3.294	-3.294	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.014	0.009	10.498	1.386	1.386	0.000	0.000	0.000	0.000
384	A	387	TYR	0	0.004	-0.003	12.935	1.714	1.714	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.751	-0.838	14.058	-18.267	-18.267	0.000	0.000	0.000	0.000
386	A	389	GLY	0	0.031	0.036	14.817	0.948	0.948	0.000	0.000	0.000	0.000
387	A	390	PHE	0	0.082	0.011	13.577	-1.698	-1.698	0.000	0.000	0.000	0.000
388	A	391	ASN	0	-0.043	-0.006	15.073	-0.285	-0.285	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.035	-0.012	10.259	0.404	0.404	0.000	0.000	0.000	0.000
390	A	393	ARG	1	0.884	0.912	13.938	18.796	18.796	0.000	0.000	0.000	0.000
391	A	394	ASN	0	-0.053	-0.034	14.501	-0.188	-0.188	0.000	0.000	0.000	0.000
392	A	395	THR	0	0.006	0.000	12.996	-0.412	-0.412	0.000	0.000	0.000	0.000
393	A	396	ASN	0	0.018	0.000	16.358	0.039	0.039	0.000	0.000	0.000	0.000
394	A	397	LEU	0	0.042	0.015	13.975	0.742	0.742	0.000	0.000	0.000	0.000
395	A	398	ALA	0	-0.051	-0.010	17.859	0.275	0.275	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.013	0.004	19.063	0.540	0.540	0.000	0.000	0.000	0.000
397	A	400	ASN	0	0.022	0.005	22.567	-0.041	-0.041	0.000	0.000	0.000	0.000
398	A	401	PHE	0	0.040	0.029	21.714	0.182	0.182	0.000	0.000	0.000	0.000
399	A	402	ASN	0	0.007	-0.006	20.620	0.199	0.199	0.000	0.000	0.000	0.000
400	A	403	GLY	0	-0.010	0.003	17.356	-0.330	-0.330	0.000	0.000	0.000	0.000
401	A	404	GLN	0	0.016	-0.010	17.679	-0.769	-0.769	0.000	0.000	0.000	0.000
402	A	405	ASN	0	0.044	0.046	20.137	0.321	0.321	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.047	-0.044	20.945	-0.489	-0.489	0.000	0.000	0.000	0.000
404	A	407	GLU	-1	-0.934	-0.952	21.957	-11.674	-11.674	0.000	0.000	0.000	0.000
405	A	408	ILE	0	-0.034	-0.016	20.672	-0.347	-0.347	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.043	-0.024	14.821	-1.147	-1.147	0.000	0.000	0.000	0.000
407	A	410	ASN	0	0.004	-0.002	17.418	-1.347	-1.347	0.000	0.000	0.000	0.000
408	A	411	MET	0	-0.001	0.000	13.864	-0.080	-0.080	0.000	0.000	0.000	0.000
409	A	412	ASN	0	-0.097	-0.066	12.050	-3.125	-3.125	0.000	0.000	0.000	0.000
410	A	413	PHE	0	-0.057	-0.026	14.626	-0.321	-0.321	0.000	0.000	0.000	0.000
411	A	414	THR	0	0.026	0.017	17.065	0.722	0.722	0.000	0.000	0.000	0.000
412	A	415	LYS	1	0.908	0.955	19.233	11.435	11.435	0.000	0.000	0.000	0.000
413	A	416	LEU	-1	-0.933	-0.953	21.377	-12.112	-12.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)