FMO DATABASE

FMODB ID: 7N8LK

Calculation Name: 1EU8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: trehalose | platinum (ii) ion | chloride ion

Ligand 3-letter code: TRE | PT | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EU8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7LYW7

Base Structure: X-ray

Registration Date: 2025-10-05

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	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7533598.467349
FMO2-HF: Nuclear repulsion	7374061.96188
FMO2-HF: Total energy	-159536.505469
FMO2-MP2: Total energy	-160010.80656

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-110.543	-105.328	5.119	-3.706	-6.627	-0.015

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.731 / q_NPA : 0.835

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	4	GLU	-1	-0.907	-0.931	3.880	-42.316	-36.854	-0.030	-2.692	-2.739	-0.015
5	A	6	LYS	1	0.811	0.886	1.967	45.550	45.173	5.150	-1.007	-3.766	0.000
37	A	38	GLU	-1	-0.865	-0.913	4.702	-31.972	-31.842	-0.001	-0.007	-0.122	0.000
4	A	5	GLY	0	0.043	0.027	5.662	5.287	5.287	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.018	0.005	5.515	-0.567	-0.567	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.014	-0.009	5.515	0.351	0.351	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.003	-0.010	7.849	1.618	1.618	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.014	-0.003	11.655	0.293	0.293	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.024	-0.013	13.631	0.956	0.956	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.033	0.014	17.052	-0.272	-0.272	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.001	-0.005	20.104	0.085	0.085	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.037	0.037	23.767	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.007	-0.017	23.737	-0.402	-0.402	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.068	0.017	23.255	-0.434	-0.434	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.793	-0.885	23.889	-11.131	-11.131	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.030	-0.006	18.028	-0.497	-0.497	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.797	-0.871	19.004	-13.985	-13.985	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.018	0.015	20.579	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.042	-0.001	17.512	-0.390	-0.390	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.846	0.909	15.810	13.638	13.638	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.003	0.020	17.161	-0.429	-0.429	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.008	-0.008	18.093	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.025	0.011	12.625	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.046	0.029	15.334	-0.473	-0.473	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.969	-1.000	16.671	-12.514	-12.514	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.022	-0.004	12.629	0.297	0.297	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.790	-0.908	10.652	-22.587	-22.587	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.887	0.944	14.547	13.472	13.472	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.835	0.920	17.938	13.616	13.616	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.058	-0.014	15.027	0.697	0.697	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.001	-0.013	14.164	-1.236	-1.236	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.039	-0.002	12.302	-0.422	-0.422	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.019	-0.006	9.586	-1.887	-1.887	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.053	-0.017	6.170	-0.250	-0.250	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.017	-0.022	7.861	-1.776	-1.776	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.023	-0.012	8.267	0.844	0.844	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.895	0.954	10.063	19.746	19.746	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.878	0.921	11.813	14.699	14.699	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.033	-0.022	15.296	0.506	0.506	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.004	-0.004	18.066	0.306	0.306	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.018	-0.039	21.801	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.843	-0.925	24.832	-10.305	-10.305	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.019	-0.019	24.467	-0.581	-0.581	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.721	-0.814	24.824	-11.059	-11.059	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.036	-0.039	22.723	-0.548	-0.548	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.886	0.961	20.259	12.132	12.132	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.799	0.871	20.059	10.580	10.580	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.005	-0.017	20.951	-0.515	-0.515	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.833	-0.907	15.444	-17.710	-17.710	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.006	0.016	15.418	-0.909	-0.909	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.021	-0.016	16.878	-0.441	-0.441	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.033	-0.014	17.762	0.253	0.253	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.015	0.016	12.663	-0.341	-0.341	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.009	-0.001	14.149	-0.695	-0.695	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.946	0.974	16.064	12.472	12.472	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.022	0.004	15.371	0.266	0.266	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.841	0.914	13.742	18.023	18.023	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.015	-0.008	9.652	-1.869	-1.869	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.003	-0.040	7.064	1.515	1.515	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.950	-0.970	6.573	-27.051	-27.051	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.005	0.005	7.639	-0.373	-0.373	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.704	-0.841	6.882	-31.081	-31.081	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.015	-0.014	10.128	1.838	1.838	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.001	-0.006	12.940	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.035	-0.011	15.635	0.651	0.651	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.034	0.004	19.319	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.726	-0.835	22.204	-9.943	-9.943	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.003	-0.007	25.846	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.026	-0.002	28.393	0.131	0.131	0.000	0.000	0.000	0.000
72	A	73	TRP	0	-0.014	-0.015	21.356	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.016	0.009	23.547	-0.331	-0.331	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.063	0.021	25.559	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.016	0.010	25.433	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.000	-0.006	19.038	-0.154	-0.154	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.001	0.012	22.791	-0.416	-0.416	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.019	-0.004	25.045	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.073	-0.040	23.260	0.200	0.200	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.018	0.003	22.885	-0.339	-0.339	0.000	0.000	0.000	0.000
81	A	82	TRP	0	0.000	-0.018	18.101	-0.352	-0.352	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.013	0.000	17.582	-0.935	-0.935	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.823	-0.898	17.073	-16.478	-16.478	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.060	-0.033	19.178	0.392	0.392	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.034	0.001	19.415	-0.422	-0.422	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.861	-0.921	22.231	-11.466	-11.466	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.930	-0.960	22.369	-13.036	-13.036	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.061	-0.060	16.736	-0.324	-0.324	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.012	-0.009	21.725	0.100	0.100	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.012	-0.009	24.899	0.445	0.445	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.837	0.908	19.090	15.478	15.478	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.778	-0.847	21.812	-14.292	-14.292	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.066	-0.029	25.250	0.394	0.394	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.010	-0.004	24.251	0.255	0.255	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.792	-0.879	27.357	-9.201	-9.201	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.007	-0.008	26.563	-0.201	-0.201	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.064	-0.050	30.166	0.190	0.190	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.014	0.000	29.674	0.164	0.164	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.002	0.007	26.275	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.060	0.026	31.551	0.299	0.299	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.046	-0.045	32.597	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.005	-0.003	34.444	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.015	0.016	30.190	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.034	0.014	28.795	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.064	-0.056	30.991	-0.318	-0.318	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.038	0.006	33.263	0.129	0.129	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.019	-0.001	29.370	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.764	-0.864	26.062	-11.230	-11.230	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.942	0.979	26.861	9.095	9.095	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.010	0.000	28.919	0.117	0.117	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.004	-0.003	29.981	-0.201	-0.201	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.049	-0.027	32.135	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.929	0.988	26.730	11.199	11.199	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.020	-0.002	25.145	0.270	0.270	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.024	-0.015	22.732	-0.447	-0.447	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.012	-0.003	21.486	-0.628	-0.628	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.019	0.013	22.684	0.419	0.419	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.022	0.010	23.727	-0.345	-0.345	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.014	0.025	21.437	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.018	-0.017	24.486	0.254	0.254	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.040	-0.006	27.930	-0.149	-0.149	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.802	-0.917	30.226	-9.418	-9.418	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.033	0.016	32.746	0.063	0.063	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.010	0.012	36.410	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.040	-0.027	37.215	0.158	0.158	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.026	0.010	40.339	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.038	-0.046	36.092	0.052	0.052	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.004	-0.013	42.816	0.142	0.142	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.842	0.899	45.443	6.280	6.280	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.933	0.972	47.106	6.515	6.515	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.725	-0.843	48.941	-6.092	-6.092	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.026	-0.011	49.620	0.115	0.115	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.008	-0.006	50.767	0.099	0.099	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.951	-0.970	53.823	-5.523	-5.523	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.804	0.887	55.060	5.611	5.611	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.070	-0.066	55.039	0.134	0.134	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.005	0.011	58.329	0.061	0.061	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.028	-0.005	55.794	0.085	0.085	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.017	-0.021	55.992	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.933	0.963	53.640	5.305	5.305	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.033	0.020	49.324	0.035	0.035	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.038	-0.009	50.116	0.069	0.069	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.923	-0.953	51.016	-5.710	-5.710	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.043	-0.057	51.846	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	146	TRP	0	0.026	-0.019	45.488	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.030	-0.002	52.388	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.811	-0.875	55.073	-5.437	-5.437	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.007	0.004	48.079	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.000	-0.002	52.682	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.879	-0.936	54.519	-5.104	-5.104	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.040	-0.016	53.640	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.001	0.007	51.388	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.033	-0.033	52.894	0.046	0.046	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.845	0.944	55.905	5.124	5.124	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.020	0.013	51.894	0.025	0.025	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.018	-0.023	51.592	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.078	-0.054	53.850	0.020	0.020	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.056	0.037	57.360	0.045	0.045	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.787	-0.856	51.882	-5.665	-5.665	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.820	0.902	50.685	5.777	5.777	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.978	-0.966	54.994	-5.013	-5.013	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.084	-0.046	54.550	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.018	-0.021	47.729	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.033	0.007	51.239	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.063	-0.034	46.451	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	167	PHE	0	-0.002	0.019	47.171	-0.139	-0.139	0.000	0.000	0.000	0.000
167	A	168	TRP	0	0.010	0.003	46.476	0.163	0.163	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.041	0.016	47.740	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.014	-0.030	44.311	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.016	0.013	41.901	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	TRP	0	0.012	-0.008	40.573	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.010	-0.011	35.462	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.061	0.024	38.532	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.834	0.924	33.679	8.557	8.557	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.040	-0.034	36.926	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.018	-0.036	31.049	-0.097	-0.097	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.709	-0.797	30.740	-8.774	-8.774	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.034	0.016	33.174	0.127	0.127	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.007	0.021	34.650	0.191	0.191	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.011	-0.011	36.105	0.247	0.247	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.077	-0.025	34.517	0.036	0.036	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.724	-0.869	37.273	-7.522	-7.522	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.009	-0.023	40.271	0.191	0.191	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.014	0.009	39.082	0.196	0.196	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.721	-0.810	39.043	-7.516	-7.516	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.026	0.017	43.104	0.216	0.216	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.012	-0.003	44.956	0.166	0.166	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.005	-0.006	42.650	0.084	0.084	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.037	-0.026	46.566	0.151	0.151	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.092	-0.059	48.467	0.183	0.183	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.018	0.010	50.162	0.093	0.093	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.011	0.000	49.349	0.050	0.050	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.072	-0.053	45.899	-0.140	-0.140	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.038	0.025	40.644	0.075	0.075	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.039	0.024	44.298	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.883	-0.919	44.476	-6.286	-6.286	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.009	-0.003	38.338	-0.098	-0.098	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.845	0.926	44.314	6.384	6.384	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.877	-0.940	44.951	-6.578	-6.578	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.034	-0.024	42.045	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.886	0.947	40.300	7.073	7.073	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.022	0.014	39.691	0.117	0.117	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.004	-0.008	41.508	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.010	0.010	43.586	0.016	0.016	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.008	-0.025	45.064	0.150	0.150	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.010	0.000	42.550	0.028	0.028	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.048	-0.027	46.741	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.869	0.948	49.720	6.180	6.180	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.027	0.012	52.023	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.760	-0.864	51.686	-5.833	-5.833	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.001	-0.034	47.831	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.011	-0.001	49.447	-0.088	-0.088	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.922	-0.954	51.814	-5.542	-5.542	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.004	0.010	48.424	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.002	-0.003	46.270	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.033	-0.027	49.046	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.011	0.009	49.746	0.043	0.043	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.027	0.006	43.207	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.010	0.006	48.367	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.852	-0.935	50.137	-5.530	-5.530	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.022	-0.005	47.609	0.093	0.093	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.033	0.006	45.670	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.044	-0.035	49.023	0.191	0.191	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.865	0.962	53.053	5.333	5.333	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.009	-0.021	53.498	0.145	0.145	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.856	0.941	52.313	5.567	5.567	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.048	0.031	50.324	0.027	0.027	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.008	0.000	46.052	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.036	0.027	44.038	0.107	0.107	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.046	0.018	45.786	-0.104	-0.104	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.023	0.013	40.855	0.033	0.033	0.000	0.000	0.000	0.000
232	A	233	THR	0	0.006	-0.019	41.195	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.033	0.025	40.974	-0.127	-0.127	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.043	-0.027	40.062	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.899	-0.959	36.047	-8.284	-8.284	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.069	-0.003	36.189	-0.280	-0.280	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.050	0.024	31.760	0.048	0.048	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.761	-0.860	31.332	-8.978	-8.978	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.763	-0.863	29.212	-9.211	-9.211	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.029	-0.010	32.574	0.183	0.183	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.024	0.020	35.567	0.208	0.208	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.880	0.946	31.499	8.992	8.992	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.045	-0.037	32.577	0.114	0.114	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.008	-0.001	36.713	0.156	0.156	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.009	-0.002	40.077	0.167	0.167	0.000	0.000	0.000	0.000
246	A	247	GLN	0	0.001	0.007	35.355	0.020	0.020	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.046	-0.031	38.905	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.008	0.010	41.300	0.150	0.150	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.052	-0.016	43.000	0.303	0.303	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.042	0.024	44.201	0.023	0.023	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.007	0.009	46.172	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.001	-0.012	46.099	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.767	-0.873	38.032	-7.799	-7.799	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.762	0.877	35.659	8.005	8.005	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.031	-0.041	34.849	-0.294	-0.294	0.000	0.000	0.000	0.000
256	A	257	TRP	0	0.032	0.007	32.489	0.169	0.169	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.008	0.008	32.806	0.070	0.070	0.000	0.000	0.000	0.000
258	A	259	TYR	0	-0.040	-0.041	29.529	0.122	0.122	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.003	0.015	31.589	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	261	TRP	0	-0.016	-0.015	34.434	0.208	0.208	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.032	0.017	32.667	0.139	0.139	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.046	-0.023	29.851	0.068	0.068	0.000	0.000	0.000	0.000
263	A	264	HIS	1	0.787	0.879	33.542	7.981	7.981	0.000	0.000	0.000	0.000
264	A	265	ASN	0	0.041	0.028	36.668	0.370	0.370	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.032	0.031	33.707	0.063	0.063	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.866	-0.939	35.679	-7.611	-7.611	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.931	-0.950	33.863	-8.347	-8.347	0.000	0.000	0.000	0.000
268	A	269	SER	0	-0.078	-0.047	36.761	0.066	0.066	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.007	0.000	38.772	0.144	0.144	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.026	-0.012	40.794	0.183	0.183	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.875	0.937	38.461	7.701	7.701	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.060	-0.030	41.895	0.168	0.168	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.873	0.940	44.513	6.551	6.551	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.002	0.012	41.080	0.078	0.078	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.038	-0.016	44.093	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.010	-0.010	40.280	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.011	-0.003	43.402	0.125	0.125	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.034	0.011	43.554	-0.170	-0.170	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.026	0.013	41.028	0.091	0.091	0.000	0.000	0.000	0.000
280	A	281	PRO	0	0.012	0.027	45.193	0.034	0.034	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.019	-0.009	48.167	-0.117	-0.117	0.000	0.000	0.000	0.000
282	A	283	PHE	0	0.004	0.010	50.114	0.118	0.118	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.000	-0.019	53.848	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	285	GLY	0	-0.023	-0.002	57.078	0.022	0.022	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.004	0.024	51.798	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.938	0.956	48.766	6.274	6.274	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.021	-0.030	46.241	-0.086	-0.086	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.003	-0.001	44.085	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.005	0.006	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.030	-0.033	35.431	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.027	-0.007	33.187	-0.149	-0.149	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.048	0.003	31.537	-0.097	-0.097	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.052	-0.008	28.589	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	TRP	0	-0.031	-0.010	22.186	-0.336	-0.336	0.000	0.000	0.000	0.000
295	A	296	HIS	1	0.820	0.878	23.569	10.943	10.943	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.012	0.011	16.703	-0.345	-0.345	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.031	0.005	18.235	0.570	0.570	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.018	0.012	13.753	-0.657	-0.657	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.052	0.030	12.442	1.324	1.324	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.911	0.945	14.173	13.739	13.739	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.045	-0.041	12.392	0.451	0.451	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.049	-0.024	9.443	-1.227	-1.227	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.820	-0.875	7.367	-32.199	-32.199	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.020	0.000	5.646	0.075	0.075	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.830	0.911	9.467	22.501	22.501	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.017	0.001	12.957	1.232	1.232	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.012	0.015	8.775	1.406	1.406	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.021	0.007	11.444	0.983	0.983	0.000	0.000	0.000	0.000
309	A	310	TRP	0	-0.007	-0.024	12.834	1.169	1.169	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.827	-0.894	15.061	-14.992	-14.992	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.013	0.010	13.717	0.906	0.906	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.009	-0.002	15.799	0.957	0.957	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.765	0.862	18.434	15.612	15.612	0.000	0.000	0.000	0.000
314	A	315	PHE	0	-0.024	-0.008	18.277	0.855	0.855	0.000	0.000	0.000	0.000
315	A	316	VAL	0	0.032	0.019	18.105	0.760	0.760	0.000	0.000	0.000	0.000
316	A	317	GLU	0	-0.022	-0.029	20.866	0.578	0.578	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.008	-0.006	23.377	0.742	0.742	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.017	-0.047	25.239	0.028	0.028	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.006	-0.012	26.351	0.262	0.262	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.002	0.022	21.784	0.208	0.208	0.000	0.000	0.000	0.000
321	A	322	GLN	0	-0.023	-0.016	24.799	0.538	0.538	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.933	0.965	27.402	9.401	9.401	0.000	0.000	0.000	0.000
323	A	324	GLY	0	-0.016	-0.003	27.315	0.259	0.259	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.006	-0.004	21.944	0.155	0.155	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.056	0.036	27.927	0.227	0.227	0.000	0.000	0.000	0.000
326	A	327	MET	0	-0.063	-0.023	30.395	0.360	0.360	0.000	0.000	0.000	0.000
327	A	328	ASN	0	-0.026	-0.020	28.085	0.466	0.466	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.041	-0.017	25.366	0.037	0.037	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.001	0.007	30.113	0.182	0.182	0.000	0.000	0.000	0.000
330	A	331	TRP	0	-0.051	-0.039	23.213	0.083	0.083	0.000	0.000	0.000	0.000
331	A	332	ASN	0	0.062	0.022	30.923	0.234	0.234	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.015	-0.013	29.527	-0.222	-0.222	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.028	0.025	28.404	0.238	0.238	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.804	0.901	26.845	10.617	10.617	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.013	0.011	30.498	0.135	0.135	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.841	-0.927	33.810	-8.348	-8.348	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.072	-0.043	30.799	0.108	0.108	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.050	-0.042	34.130	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.821	-0.927	36.379	-7.103	-7.103	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.808	-0.870	35.214	-8.441	-8.441	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.046	0.011	37.645	0.025	0.025	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.059	-0.022	35.538	0.099	0.099	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.008	0.011	33.662	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.024	0.018	36.381	0.083	0.083	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.074	-0.052	39.389	0.200	0.200	0.000	0.000	0.000	0.000
346	A	347	LYS	1	0.874	0.945	35.775	8.024	8.024	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.014	-0.011	34.817	0.075	0.075	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.040	0.028	38.005	-0.043	-0.043	0.000	0.000	0.000	0.000
349	A	350	HIS	0	-0.004	-0.003	36.524	0.122	0.122	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.016	0.011	34.410	0.022	0.022	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.876	0.951	38.422	6.771	6.771	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.893	-0.960	41.365	-6.535	-6.535	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.020	-0.005	41.477	0.149	0.149	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.791	0.916	35.926	7.902	7.902	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.053	0.012	40.633	-0.124	-0.124	0.000	0.000	0.000	0.000
356	A	357	VAL	0	-0.007	-0.001	40.221	0.012	0.012	0.000	0.000	0.000	0.000
357	A	358	PHE	0	-0.014	-0.019	35.899	-0.146	-0.146	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.916	-0.957	37.519	-7.631	-7.631	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.121	-0.068	39.619	0.095	0.095	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.009	0.024	37.088	0.093	0.093	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.014	-0.002	38.603	-0.080	-0.080	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.036	-0.026	36.168	-0.166	-0.166	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.819	0.905	30.706	9.346	9.346	0.000	0.000	0.000	0.000
364	A	365	PRO	0	-0.020	-0.017	35.932	-0.115	-0.115	0.000	0.000	0.000	0.000
365	A	366	ILE	0	0.040	0.027	32.929	-0.198	-0.198	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.027	-0.007	33.868	0.061	0.061	0.000	0.000	0.000	0.000
367	A	368	PRO	0	0.003	-0.010	29.823	-0.141	-0.141	0.000	0.000	0.000	0.000
368	A	369	TYR	0	0.034	0.008	30.049	-0.333	-0.333	0.000	0.000	0.000	0.000
369	A	370	TYR	0	0.003	-0.024	31.314	0.221	0.221	0.000	0.000	0.000	0.000
370	A	371	PRO	0	0.011	-0.005	28.363	0.171	0.171	0.000	0.000	0.000	0.000
371	A	372	GLN	0	0.017	0.012	31.349	-0.043	-0.043	0.000	0.000	0.000	0.000
372	A	373	LEU	0	0.006	0.003	34.006	0.220	0.220	0.000	0.000	0.000	0.000
373	A	374	SER	0	0.001	-0.023	33.537	0.287	0.287	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.882	-0.936	33.310	-8.503	-8.503	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.009	0.008	35.722	0.172	0.172	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.007	-0.001	38.919	0.201	0.201	0.000	0.000	0.000	0.000
377	A	378	GLN	0	-0.049	-0.036	32.858	0.157	0.157	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.879	0.943	36.844	8.150	8.150	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.076	-0.067	40.569	0.216	0.216	0.000	0.000	0.000	0.000
380	A	381	VAL	0	0.036	0.024	41.986	0.176	0.176	0.000	0.000	0.000	0.000
381	A	382	ASN	0	-0.032	-0.029	40.457	0.143	0.143	0.000	0.000	0.000	0.000
382	A	383	SER	0	-0.040	-0.022	42.616	0.126	0.126	0.000	0.000	0.000	0.000
383	A	384	ALA	0	0.045	0.023	45.371	0.127	0.127	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.019	-0.001	42.854	0.116	0.116	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.043	-0.023	45.064	0.075	0.075	0.000	0.000	0.000	0.000
386	A	387	GLY	0	-0.021	-0.006	47.050	0.080	0.080	0.000	0.000	0.000	0.000
387	A	388	LYS	1	0.865	0.943	44.036	6.851	6.851	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.010	0.018	47.446	0.056	0.056	0.000	0.000	0.000	0.000
389	A	390	SER	0	0.018	0.010	51.284	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	391	PRO	0	0.053	0.002	50.145	-0.077	-0.077	0.000	0.000	0.000	0.000
391	A	392	GLN	0	-0.015	-0.015	50.552	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.922	-0.962	51.493	-5.887	-5.887	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.000	-0.003	47.094	-0.090	-0.090	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.011	0.007	46.300	-0.150	-0.150	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.815	-0.896	48.155	-5.878	-5.878	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.829	0.922	46.517	6.354	6.354	0.000	0.000	0.000	0.000
397	A	398	ALA	0	0.038	0.005	43.613	-0.085	-0.085	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.032	-0.018	44.165	-0.214	-0.214	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.938	0.983	45.940	5.912	5.912	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.743	-0.855	41.900	-7.170	-7.170	0.000	0.000	0.000	0.000
401	A	402	ALA	0	-0.015	-0.005	41.331	-0.186	-0.186	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.925	-0.970	42.182	-6.405	-6.405	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.985	-1.000	43.213	-6.818	-6.818	0.000	0.000	0.000	0.000
404	A	405	LEU	0	-0.028	-0.007	35.770	-0.122	-0.122	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.051	-0.025	38.967	-0.172	-0.172	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.860	0.937	40.895	6.840	6.840	0.000	0.000	0.000	0.000
407	A	408	GLN	-1	-0.994	-0.978	37.848	-7.907	-7.907	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)