FMO DATABASE

FMODB ID: 975J2

Calculation Name: 1ESW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-acarbose | 1,2-ethanediol

Ligand 3-letter code: ACR | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ESW

Chain ID: A

ChEMBL ID:

UniProt ID: O87172

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	500
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10632172.863066
FMO2-HF: Nuclear repulsion	10434216.182138
FMO2-HF: Total energy	-197956.680928
FMO2-MP2: Total energy	-198544.788322

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:MET)

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

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.
-183.787	-174.731	25.274	-12.121	-22.208	-0.122

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / q_NPA : 0.904

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	LEU	0	-0.006	0.000	2.401	2.365	4.481	3.768	-1.506	-4.379	0.002
4	A	4	PRO	0	-0.010	0.002	4.515	1.985	2.054	-0.001	-0.017	-0.051	0.000
289	A	289	LEU	0	-0.008	-0.003	2.412	-3.059	-4.000	3.590	-0.430	-2.219	-0.002
290	A	290	VAL	0	0.010	0.003	4.519	3.550	3.601	-0.001	-0.002	-0.047	0.000
335	A	335	VAL	0	0.014	-0.003	4.631	5.591	5.784	-0.001	-0.026	-0.167	0.000
336	A	336	PRO	0	0.011	0.023	2.123	-15.014	-13.682	2.407	-1.733	-2.006	-0.014
337	A	337	VAL	0	-0.020	-0.022	2.865	6.913	6.410	1.368	0.701	-1.566	-0.004
338	A	338	LEU	0	-0.008	-0.020	2.400	-9.338	-8.547	3.087	-0.914	-2.963	-0.012
339	A	339	ALA	0	0.008	0.000	4.277	3.469	3.524	0.000	-0.016	-0.039	0.000
357	A	357	GLY	0	-0.039	-0.017	2.504	-24.531	-21.905	0.760	-1.706	-1.679	-0.019
358	A	358	LEU	0	-0.007	-0.006	1.899	-38.653	-36.918	9.246	-5.927	-5.055	-0.075
359	A	359	PRO	0	-0.037	-0.011	2.859	4.505	5.572	1.050	-0.440	-1.678	0.002
386	A	386	ARG	1	0.777	0.884	3.500	49.202	49.590	0.002	-0.101	-0.288	0.000
446	A	446	LEU	0	0.008	0.007	5.775	1.042	1.119	-0.001	-0.004	-0.071	0.000
5	A	5	ARG	1	0.799	0.889	8.248	17.877	17.877	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.000	0.003	10.123	1.263	1.263	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.026	0.012	11.953	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.018	0.002	12.782	-0.327	-0.327	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.021	-0.005	13.706	0.596	0.596	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.014	-0.005	13.906	-0.493	-0.493	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.007	-0.005	15.937	0.806	0.806	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.061	0.039	17.680	-0.761	-0.761	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.035	0.006	17.998	0.515	0.515	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.040	0.018	21.054	0.252	0.252	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.019	-0.022	22.540	0.328	0.328	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.022	0.021	21.748	0.134	0.134	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.036	0.037	25.083	0.287	0.287	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.030	0.000	28.581	-0.135	-0.135	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.048	-0.025	31.375	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.006	-0.023	32.613	-0.215	-0.215	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.028	0.013	32.891	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.046	-0.026	26.719	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.023	25.756	0.130	0.130	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.023	-0.025	25.496	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.001	20.994	-0.216	-0.216	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.005	-0.003	24.094	0.089	0.089	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.872	0.932	25.774	8.488	8.488	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.680	-0.819	26.712	-9.490	-9.490	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.018	0.019	21.759	-0.232	-0.232	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.948	0.975	22.061	10.132	10.132	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.870	-0.919	23.854	-9.964	-9.964	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.005	0.006	18.002	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.025	0.014	17.248	-0.307	-0.307	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.869	0.916	20.536	10.328	10.328	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.002	0.002	21.906	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.004	0.007	15.335	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.925	0.968	19.092	11.829	11.829	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.911	-0.954	20.050	-11.416	-11.416	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.019	-0.002	20.635	0.175	0.175	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.016	-0.014	19.182	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.034	0.003	15.658	-0.697	-0.697	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.849	0.889	12.194	18.598	18.598	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.010	0.003	6.651	-2.129	-2.129	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.002	0.006	11.663	0.904	0.904	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.011	0.036	10.720	-1.224	-1.224	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.028	0.000	12.509	1.151	1.151	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.028	0.007	13.198	-0.704	-0.704	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.031	-0.008	14.741	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.006	-0.008	15.801	0.797	0.797	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.052	0.046	18.152	0.430	0.430	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.047	-0.026	20.454	0.323	0.323	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.010	0.030	23.268	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.036	0.020	25.438	0.319	0.319	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.009	-0.017	28.453	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.023	0.015	29.577	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.942	-0.988	26.901	-9.539	-9.539	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.025	0.009	22.769	-0.471	-0.471	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.006	-0.003	18.855	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.066	-0.059	14.821	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.045	-0.018	19.603	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.020	-0.019	20.902	0.363	0.363	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.009	-0.008	22.815	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.089	-0.079	22.670	0.161	0.161	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.038	-0.017	18.095	-0.288	-0.288	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.035	-0.020	17.568	-0.764	-0.764	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.018	0.017	19.611	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.049	0.017	20.369	-0.478	-0.478	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.008	-0.006	21.595	0.923	0.923	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.043	0.004	23.790	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.036	0.003	26.399	0.336	0.336	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.045	0.027	21.028	0.156	0.156	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.016	0.018	25.132	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.773	-0.866	27.409	-8.855	-8.855	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.043	0.005	29.339	0.044	0.044	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.720	0.808	30.058	9.130	9.130	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.035	0.017	30.672	0.196	0.196	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.037	-0.010	32.561	0.098	0.098	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.001	0.000	35.934	0.203	0.203	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.946	-0.981	35.461	-7.972	-7.972	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.849	0.932	35.676	8.086	8.086	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.002	0.011	39.765	0.119	0.119	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.087	-0.065	36.282	0.175	0.175	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.019	0.003	37.238	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.945	0.982	40.623	6.290	6.290	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.007	36.199	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.905	-0.963	40.208	-6.323	-6.323	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.821	-0.921	38.244	-7.509	-7.509	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.034	-0.013	38.913	0.162	0.162	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.010	0.002	40.856	0.126	0.126	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.056	-0.020	35.323	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.049	-0.013	34.627	0.092	0.092	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.005	-0.006	34.626	-0.239	-0.239	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.040	0.015	31.576	0.077	0.077	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.874	0.930	30.257	7.696	7.696	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.010	0.003	27.317	0.159	0.159	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.879	-0.929	30.674	-7.703	-7.703	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.041	-0.018	25.725	0.070	0.070	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.009	0.019	32.136	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.005	-0.006	35.738	0.092	0.092	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.017	-0.009	29.603	0.067	0.067	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.029	-0.006	33.059	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.009	-0.016	34.557	0.081	0.081	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.020	0.004	34.509	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.836	0.898	29.112	9.310	9.310	0.000	0.000	0.000	0.000
105	A	105	TRP	0	0.020	0.015	30.124	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.036	-0.021	35.302	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	0.026	36.070	0.054	0.054	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.018	0.001	30.864	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.921	0.966	35.166	7.653	7.653	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.828	-0.877	38.004	-6.603	-6.603	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.008	0.007	35.912	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.011	-0.004	36.210	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.800	0.871	37.776	6.874	6.874	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.070	0.032	41.339	0.078	0.078	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.031	-0.012	35.275	0.040	0.040	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.848	0.920	39.304	7.243	7.243	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.956	-0.967	41.264	-6.282	-6.282	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.865	0.918	42.410	6.629	6.629	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.022	0.015	38.216	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.009	-0.027	38.091	0.105	0.105	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.024	-0.005	39.097	-0.117	-0.117	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.821	-0.914	35.826	-7.708	-7.708	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.815	-0.861	34.318	-8.242	-8.242	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.786	0.884	34.417	6.943	6.943	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.891	-0.945	35.397	-8.073	-8.073	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.022	-0.010	30.692	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.068	-0.028	30.384	-0.287	-0.287	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.022	0.003	31.731	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.080	0.033	30.285	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.038	-0.015	24.137	-0.300	-0.300	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.914	0.948	27.575	8.310	8.310	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.934	-0.955	29.753	-9.061	-9.061	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.752	0.850	19.323	13.152	13.152	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.741	-0.853	22.381	-13.005	-13.005	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.020	0.025	25.347	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	136	TRP	0	-0.040	-0.029	19.176	0.090	0.090	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.004	-0.012	22.470	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.041	-0.008	25.094	0.293	0.293	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.874	-0.942	27.225	-8.614	-8.614	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.808	-0.888	27.388	-9.734	-9.734	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.036	-0.005	25.775	0.224	0.224	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.012	-0.005	27.891	0.229	0.229	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.003	0.000	30.968	0.275	0.275	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.004	0.016	29.003	0.230	0.230	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.009	-0.010	29.162	0.151	0.151	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.022	-0.002	32.014	0.225	0.225	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.015	-0.002	35.182	0.267	0.267	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.817	0.903	30.668	9.020	9.020	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.046	-0.017	35.260	0.128	0.128	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.011	-0.008	37.364	0.173	0.173	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.070	-0.039	38.500	0.324	0.324	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.017	0.007	39.600	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.004	-0.002	35.668	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.048	-0.023	34.983	-0.211	-0.211	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.005	0.010	32.854	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.075	0.031	29.605	0.399	0.399	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.109	-0.064	32.659	0.370	0.370	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.898	0.934	35.300	7.615	7.615	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.013	0.020	32.900	0.229	0.229	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.026	0.006	39.258	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.031	0.016	40.645	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.046	0.031	40.263	-0.169	-0.169	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.025	-0.002	38.528	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.806	0.909	36.018	7.477	7.477	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.865	0.911	35.406	7.305	7.305	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.800	0.910	31.155	9.276	9.276	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.842	-0.922	36.807	-7.068	-7.068	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.799	-0.898	37.929	-7.764	-7.764	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.909	0.965	39.904	6.332	6.332	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.068	0.036	41.593	0.058	0.058	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.006	0.010	35.487	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.789	0.874	38.919	7.561	7.561	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.924	-0.963	41.219	-6.455	-6.455	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.012	0.003	39.724	0.053	0.053	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.879	0.931	35.521	8.257	8.257	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.058	-0.021	39.223	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.012	-0.018	42.640	0.045	0.045	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	0.015	38.846	0.057	0.057	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.039	0.025	38.718	-0.215	-0.215	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.853	-0.929	38.410	-7.408	-7.408	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.896	-0.950	37.115	-7.368	-7.368	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.010	-0.004	33.874	-0.275	-0.275	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.034	-0.019	33.562	-0.282	-0.282	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.012	0.003	33.829	-0.177	-0.177	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.020	0.001	30.700	-0.357	-0.357	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.035	0.022	29.516	-0.341	-0.341	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.000	-0.002	29.520	-0.267	-0.267	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.054	-0.041	28.780	-0.272	-0.272	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.035	0.013	24.089	-0.677	-0.677	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.014	0.009	25.305	-0.245	-0.245	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.019	-0.015	26.816	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.019	0.018	19.270	-0.160	-0.160	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.024	0.001	18.766	-0.267	-0.267	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.887	0.961	22.296	9.317	9.317	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.022	-0.009	24.200	-0.257	-0.257	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.019	-0.007	14.729	0.260	0.260	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.028	0.020	19.289	-0.516	-0.516	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.035	-0.019	20.316	-0.261	-0.261	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.016	-0.006	19.183	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.864	0.943	13.163	17.434	17.434	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.031	0.018	17.219	-0.457	-0.457	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.942	-0.982	19.462	-11.424	-11.424	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.006	-0.008	15.870	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.804	-0.889	14.181	-17.907	-17.907	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.039	-0.015	16.464	-0.113	-0.113	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.077	-0.036	19.075	0.431	0.431	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.005	0.001	15.794	0.043	0.043	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.101	-0.040	13.877	-0.924	-0.924	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.918	0.958	5.577	29.034	29.034	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.000	-0.012	11.043	0.712	0.712	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.010	-0.004	6.891	-1.402	-1.402	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.054	0.010	8.619	1.741	1.741	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.760	-0.843	9.015	-19.049	-19.049	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.020	0.000	10.626	1.047	1.047	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.052	0.042	12.351	-0.895	-0.895	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.012	0.026	13.977	0.201	0.201	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.000	0.006	14.956	0.179	0.179	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.061	0.035	18.397	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.056	0.030	20.608	0.243	0.243	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.817	-0.903	23.909	-9.354	-9.354	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.784	-0.891	27.209	-8.997	-8.997	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.009	-0.028	24.242	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.014	0.002	25.639	0.161	0.161	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.760	-0.862	21.730	-11.825	-11.825	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.028	-0.008	24.455	0.033	0.033	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.070	-0.040	26.610	0.195	0.195	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.031	-0.030	27.411	0.236	0.236	0.000	0.000	0.000	0.000
228	A	228	HIS	1	0.838	0.925	25.665	11.055	11.055	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.048	0.030	27.220	-0.314	-0.314	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.810	-0.898	27.599	-10.476	-10.476	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.026	-0.046	22.821	-0.407	-0.407	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.002	0.002	22.034	-0.511	-0.511	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.015	0.009	26.154	0.756	0.756	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.040	-0.010	28.713	0.124	0.124	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.772	-0.878	31.580	-8.151	-8.151	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.926	-0.960	35.231	-7.667	-7.667	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.909	-0.950	37.870	-7.386	-7.386	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.019	0.003	33.744	0.038	0.038	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.860	0.913	32.709	7.692	7.692	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.012	0.009	29.092	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.008	-0.006	31.070	0.166	0.166	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.030	-0.009	27.922	0.159	0.159	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.037	-0.019	26.754	-0.156	-0.156	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.025	0.008	21.973	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.018	-0.009	23.296	0.459	0.459	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.047	-0.020	21.405	-0.659	-0.659	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.024	0.009	24.192	0.372	0.372	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.039	-0.023	27.269	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.867	-0.937	26.332	-11.200	-11.200	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.027	-0.017	25.172	0.392	0.392	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.037	0.011	27.578	0.257	0.257	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.030	-0.026	29.229	0.449	0.449	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.870	-0.936	31.049	-8.395	-8.395	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.044	-0.028	31.771	0.119	0.119	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.060	0.029	28.602	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.003	-0.006	23.565	0.022	0.022	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.879	0.930	26.476	8.950	8.950	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.030	-0.028	19.427	0.135	0.135	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.001	0.006	25.415	0.144	0.144	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.052	-0.036	21.733	0.193	0.193	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.021	0.024	24.240	0.058	0.058	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	0.008	22.305	-0.530	-0.530	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.019	-0.038	17.403	0.483	0.483	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.873	0.965	23.047	10.176	10.176	0.000	0.000	0.000	0.000
265	A	265	TRP	0	0.044	-0.002	16.139	-0.273	-0.273	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.805	-0.892	22.508	-11.708	-11.708	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.035	-0.015	25.263	0.051	0.051	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.007	19.666	-0.203	-0.203	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.817	-0.896	20.927	-14.797	-14.797	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.816	0.905	22.008	11.037	11.037	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.828	-0.879	23.369	-11.834	-11.834	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.038	-0.016	20.892	-0.287	-0.287	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.011	-0.014	16.850	-0.940	-0.940	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.004	-0.009	17.650	-0.831	-0.831	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.019	0.012	18.045	-0.471	-0.471	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.046	0.006	12.139	-0.559	-0.559	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.010	0.013	13.550	-1.054	-1.054	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.887	0.934	14.553	13.484	13.484	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.820	0.909	14.267	16.739	16.739	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.015	-0.001	8.689	-0.242	-0.242	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.845	-0.903	11.621	-15.853	-15.853	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.772	0.864	14.006	13.886	13.886	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.010	0.002	10.818	0.301	0.301	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.009	0.001	7.167	-0.316	-0.316	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.801	-0.852	11.182	-14.283	-14.283	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.095	-0.043	13.489	0.932	0.932	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.002	-0.001	9.367	0.713	0.713	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.000	-0.009	8.055	-0.721	-0.721	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.860	0.920	5.508	16.033	16.033	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.019	-0.010	7.482	1.733	1.733	0.000	0.000	0.000	0.000
293	A	293	ASP	0	-0.068	-0.089	9.715	-0.360	-0.360	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.072	0.015	12.874	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.011	0.022	7.967	0.339	0.339	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.902	0.934	12.158	15.818	15.818	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.014	-0.008	14.943	0.614	0.614	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.002	-0.015	10.639	0.783	0.783	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.797	-0.868	15.041	-16.037	-16.037	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.013	-0.021	16.792	0.973	0.973	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.010	-0.012	19.258	-0.580	-0.580	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.037	-0.004	21.114	0.243	0.243	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.825	-0.925	24.385	-10.980	-10.980	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.004	0.014	26.846	0.336	0.336	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.031	0.017	29.472	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.001	0.004	31.892	0.078	0.078	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.020	-0.009	32.931	0.061	0.061	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.040	0.014	33.257	0.245	0.245	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.016	-0.006	33.869	-0.201	-0.201	0.000	0.000	0.000	0.000
310	A	310	THR	0	0.001	-0.004	32.754	-0.156	-0.156	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.043	0.021	28.448	-0.107	-0.107	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.023	0.002	30.474	-0.200	-0.200	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.930	-0.976	33.258	-8.307	-8.307	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.022	-0.004	29.607	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.855	0.928	28.613	10.209	10.209	0.000	0.000	0.000	0.000
316	A	316	TRP	0	0.021	0.007	20.915	-0.427	-0.427	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.047	-0.006	24.394	0.227	0.227	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.848	0.910	21.287	13.913	13.913	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.019	0.015	18.147	0.526	0.526	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.010	0.002	18.329	-0.474	-0.474	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.048	0.019	14.407	-0.587	-0.587	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.812	-0.881	13.086	-25.453	-25.453	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.830	0.894	13.172	13.862	13.862	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.030	0.005	12.734	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.017	-0.006	8.048	-0.601	-0.601	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.019	0.006	9.910	-3.177	-3.177	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.914	0.958	11.844	16.982	16.982	0.000	0.000	0.000	0.000
328	A	328	ILE	0	-0.023	-0.016	8.444	0.583	0.583	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.012	-0.011	6.503	-5.279	-5.279	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.958	-0.987	9.492	-19.721	-19.721	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.078	-0.035	13.102	1.265	1.265	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.028	-0.022	9.271	1.257	1.257	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.014	0.017	10.174	-0.382	-0.382	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.973	-0.992	4.873	-45.291	-45.291	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.842	-0.918	7.656	-17.304	-17.304	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.810	-0.912	10.816	-23.844	-23.844	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.003	-0.002	13.079	0.547	0.547	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.021	0.011	15.930	0.646	0.646	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.060	-0.023	14.757	0.472	0.472	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.007	-0.003	17.866	0.513	0.513	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.026	-0.006	17.420	0.176	0.176	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.078	0.022	16.770	-1.127	-1.127	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.877	-0.923	15.627	-17.088	-17.088	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.032	-0.013	13.088	-1.431	-1.431	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.941	-0.964	12.207	-21.980	-21.980	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.015	0.006	10.824	-2.882	-2.882	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.051	-0.025	10.623	-2.398	-2.398	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.851	0.910	7.699	25.801	25.801	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.811	-0.890	6.518	-41.684	-41.684	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.794	0.878	6.409	20.260	20.260	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.016	0.012	5.111	1.205	1.205	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.058	0.038	5.764	0.897	0.897	0.000	0.000	0.000	0.000
361	A	361	MET	0	-0.077	-0.038	8.935	-0.290	-0.290	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.846	0.920	11.365	20.021	20.021	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.012	0.005	14.856	-0.154	-0.154	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.009	0.003	17.722	0.505	0.505	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.021	-0.032	20.700	0.535	0.535	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.029	-0.010	19.454	0.415	0.415	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.013	0.009	21.561	-0.099	-0.099	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.010	-0.021	23.362	0.066	0.066	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.847	-0.940	26.577	-11.049	-11.049	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.898	-0.933	28.245	-9.866	-9.866	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.028	0.015	29.491	0.117	0.117	0.000	0.000	0.000	0.000
372	A	372	MET	0	-0.020	-0.021	26.841	-0.400	-0.400	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.868	-0.942	24.720	-11.583	-11.583	0.000	0.000	0.000	0.000
374	A	374	ASN	0	0.021	0.028	22.592	-1.248	-1.248	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.049	0.013	18.567	-0.409	-0.409	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.005	0.002	16.175	-1.470	-1.470	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.012	0.029	19.478	-0.152	-0.152	0.000	0.000	0.000	0.000
378	A	378	PRO	0	0.001	-0.019	18.254	-0.564	-0.564	0.000	0.000	0.000	0.000
379	A	379	HIS	0	-0.013	0.030	18.393	-0.727	-0.727	0.000	0.000	0.000	0.000
380	A	380	ASN	0	-0.070	-0.039	19.247	-0.041	-0.041	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.062	-0.039	14.163	-1.274	-1.274	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.015	0.016	11.055	0.590	0.590	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.046	0.005	12.506	-1.055	-1.055	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.013	0.001	8.257	-0.993	-0.993	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.047	0.025	8.890	-2.617	-2.617	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.025	-0.028	6.746	0.402	0.402	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.007	0.005	7.197	0.045	0.045	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.026	-0.001	9.670	0.882	0.882	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.013	-0.043	10.433	-0.134	-0.134	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.035	-0.040	15.727	0.016	0.016	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.033	0.013	19.133	0.298	0.298	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.022	-0.032	15.184	-0.328	-0.328	0.000	0.000	0.000	0.000
394	A	394	HIS	0	0.022	-0.002	15.891	-0.166	-0.166	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.793	-0.878	19.270	-12.481	-12.481	0.000	0.000	0.000	0.000
396	A	396	ASN	0	-0.037	0.018	19.597	-0.090	-0.090	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.753	-0.866	22.442	-9.711	-9.711	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.018	-0.032	23.613	-0.455	-0.455	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.024	-0.061	23.167	0.102	0.102	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.038	-0.003	25.703	0.205	0.205	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.023	0.011	28.545	0.311	0.311	0.000	0.000	0.000	0.000
402	A	402	TRP	0	-0.005	-0.003	26.429	0.158	0.158	0.000	0.000	0.000	0.000
403	A	403	TYR	0	0.026	0.003	28.488	0.227	0.227	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.802	0.875	30.706	8.657	8.657	0.000	0.000	0.000	0.000
405	A	405	THR	0	-0.089	-0.052	31.131	0.202	0.202	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.011	0.026	30.116	0.102	0.102	0.000	0.000	0.000	0.000
407	A	407	THR	0	-0.011	-0.044	32.026	0.385	0.385	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.039	-0.044	34.124	-0.100	-0.100	0.000	0.000	0.000	0.000
409	A	409	HIS	0	-0.027	0.005	31.230	0.325	0.325	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.748	-0.844	28.639	-10.126	-10.126	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.869	0.945	30.560	8.330	8.330	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.014	-0.003	32.669	-0.037	-0.037	0.000	0.000	0.000	0.000
413	A	413	PHE	0	-0.010	-0.002	27.613	-0.030	-0.030	0.000	0.000	0.000	0.000
414	A	414	MET	0	-0.005	0.011	26.910	-0.261	-0.261	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.020	-0.013	29.088	-0.153	-0.153	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.809	0.889	31.764	9.381	9.381	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.066	-0.005	23.085	-0.226	-0.226	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.030	-0.020	25.559	-0.342	-0.342	0.000	0.000	0.000	0.000
419	A	419	ALA	0	-0.013	0.003	28.012	-0.073	-0.073	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.869	-0.915	28.434	-10.002	-10.002	0.000	0.000	0.000	0.000
421	A	421	TRP	0	-0.002	0.006	19.985	-0.388	-0.388	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.000	0.011	26.454	-0.193	-0.193	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.104	-0.054	24.021	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.011	-0.009	28.704	0.361	0.361	0.000	0.000	0.000	0.000
425	A	425	PHE	0	0.025	0.019	30.599	-0.229	-0.229	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.814	0.895	32.512	8.593	8.593	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.879	-0.928	34.238	-8.074	-8.074	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.814	-0.906	33.413	-8.543	-8.543	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.828	-0.927	31.418	-8.685	-8.685	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.874	-0.944	29.908	-9.541	-9.541	0.000	0.000	0.000	0.000
431	A	431	VAL	0	-0.006	0.001	27.723	-0.380	-0.380	0.000	0.000	0.000	0.000
432	A	432	PRO	0	-0.001	-0.014	25.200	-0.457	-0.457	0.000	0.000	0.000	0.000
433	A	433	TRP	0	0.010	-0.001	24.056	-0.586	-0.586	0.000	0.000	0.000	0.000
434	A	434	ALA	0	0.003	0.009	24.619	-0.353	-0.353	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.003	-0.004	22.230	-0.390	-0.390	0.000	0.000	0.000	0.000
436	A	436	MET	0	0.000	0.010	20.007	-0.772	-0.772	0.000	0.000	0.000	0.000
437	A	437	HIS	0	0.013	-0.006	19.902	-0.795	-0.795	0.000	0.000	0.000	0.000
438	A	438	LEU	0	0.008	0.003	21.250	-0.368	-0.368	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.035	0.016	17.598	-0.489	-0.489	0.000	0.000	0.000	0.000
440	A	440	MET	0	-0.037	0.010	16.489	-1.042	-1.042	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.878	0.940	17.436	11.210	11.210	0.000	0.000	0.000	0.000
442	A	442	SER	0	-0.040	-0.010	15.832	-0.735	-0.735	0.000	0.000	0.000	0.000
443	A	443	VAL	0	0.048	0.014	13.371	-0.409	-0.409	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.020	0.010	11.421	-1.642	-1.642	0.000	0.000	0.000	0.000
445	A	445	ARG	1	0.852	0.906	7.225	35.369	35.369	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.047	0.035	9.554	0.185	0.185	0.000	0.000	0.000	0.000
448	A	448	VAL	0	-0.043	-0.025	10.498	0.245	0.245	0.000	0.000	0.000	0.000
449	A	449	TYR	0	0.017	-0.012	13.626	0.070	0.070	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.027	0.037	17.311	-0.078	-0.078	0.000	0.000	0.000	0.000
451	A	451	VAL	0	0.031	0.005	19.370	0.343	0.343	0.000	0.000	0.000	0.000
452	A	452	GLN	0	0.032	0.001	21.836	-0.039	-0.039	0.000	0.000	0.000	0.000
453	A	453	ASP	-1	-0.732	-0.811	22.109	-11.566	-11.566	0.000	0.000	0.000	0.000
454	A	454	VAL	0	-0.044	-0.025	21.494	0.221	0.221	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.059	-0.038	24.319	0.304	0.304	0.000	0.000	0.000	0.000
456	A	456	ALA	0	-0.041	-0.002	26.981	0.337	0.337	0.000	0.000	0.000	0.000
457	A	457	LEU	0	0.020	0.022	27.706	0.279	0.279	0.000	0.000	0.000	0.000
458	A	458	GLY	0	0.027	0.029	28.623	-0.254	-0.254	0.000	0.000	0.000	0.000
459	A	459	SER	0	-0.006	-0.042	29.252	-0.097	-0.097	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.922	-0.950	30.266	-8.913	-8.913	0.000	0.000	0.000	0.000
461	A	461	ALA	0	-0.008	0.002	27.541	0.026	0.026	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.800	0.909	24.976	10.178	10.178	0.000	0.000	0.000	0.000
463	A	463	MET	0	-0.054	0.000	21.132	0.272	0.272	0.000	0.000	0.000	0.000
464	A	464	ASN	0	-0.002	-0.033	22.237	0.689	0.689	0.000	0.000	0.000	0.000
465	A	465	TYR	0	0.011	0.017	24.425	-0.061	-0.061	0.000	0.000	0.000	0.000
466	A	466	PRO	0	0.024	0.013	23.360	0.361	0.361	0.000	0.000	0.000	0.000
467	A	467	GLY	0	0.042	0.024	26.149	0.168	0.168	0.000	0.000	0.000	0.000
468	A	468	ARG	1	0.859	0.940	28.474	9.733	9.733	0.000	0.000	0.000	0.000
469	A	469	PRO	0	0.011	0.007	30.235	-0.197	-0.197	0.000	0.000	0.000	0.000
470	A	470	SER	0	-0.041	-0.040	31.919	0.126	0.126	0.000	0.000	0.000	0.000
471	A	471	GLY	0	0.016	0.005	31.258	-0.021	-0.021	0.000	0.000	0.000	0.000
472	A	472	ASN	0	0.013	0.022	26.096	-0.077	-0.077	0.000	0.000	0.000	0.000
473	A	473	TRP	0	0.032	0.001	20.082	-0.018	-0.018	0.000	0.000	0.000	0.000
474	A	474	ALA	0	0.026	0.033	24.941	-0.055	-0.055	0.000	0.000	0.000	0.000
475	A	475	TRP	0	0.075	0.049	23.299	0.080	0.080	0.000	0.000	0.000	0.000
476	A	476	ARG	1	0.784	0.892	26.109	8.934	8.934	0.000	0.000	0.000	0.000
477	A	477	LEU	0	0.031	0.029	24.067	0.186	0.186	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.002	-0.008	28.058	0.233	0.233	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.036	-0.047	30.482	-0.250	-0.250	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.016	-0.002	30.814	0.185	0.185	0.000	0.000	0.000	0.000
481	A	481	GLU	-1	-0.849	-0.919	29.118	-9.306	-9.306	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.050	-0.017	23.802	-0.051	-0.051	0.000	0.000	0.000	0.000
483	A	483	SER	0	0.030	0.003	27.879	0.042	0.042	0.000	0.000	0.000	0.000
484	A	484	PRO	0	0.020	-0.014	28.186	-0.358	-0.358	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.855	-0.933	28.366	-9.170	-9.170	0.000	0.000	0.000	0.000
486	A	486	HIS	0	0.019	0.042	26.005	-0.237	-0.237	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.041	0.016	24.001	-0.405	-0.405	0.000	0.000	0.000	0.000
488	A	488	ALA	0	0.010	0.000	24.199	-0.394	-0.394	0.000	0.000	0.000	0.000
489	A	489	ARG	1	0.887	0.956	26.015	9.799	9.799	0.000	0.000	0.000	0.000
490	A	490	LEU	0	-0.015	-0.009	20.066	-0.228	-0.228	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.917	0.960	21.128	12.125	12.125	0.000	0.000	0.000	0.000
492	A	492	ALA	0	0.011	0.006	22.327	-0.270	-0.270	0.000	0.000	0.000	0.000
493	A	493	MET	0	-0.032	0.014	20.914	-0.232	-0.232	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.023	0.015	17.999	-0.439	-0.439	0.000	0.000	0.000	0.000
495	A	495	GLU	-1	-0.981	-0.989	18.872	-12.102	-12.102	0.000	0.000	0.000	0.000
496	A	496	ALA	0	-0.016	-0.010	21.169	-0.252	-0.252	0.000	0.000	0.000	0.000
497	A	497	THR	0	-0.065	-0.043	18.694	-0.238	-0.238	0.000	0.000	0.000	0.000
498	A	498	GLU	-1	-0.934	-0.959	17.022	-16.430	-16.430	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.705	0.837	12.368	17.890	17.890	0.000	0.000	0.000	0.000
500	A	500	LEU	-1	-0.847	-0.905	14.824	-17.715	-17.715	0.000	0.000	0.000	0.000

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