FMO DATABASE

FMODB ID: 5G31Z

Calculation Name: 6WSA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: succinic acid | 1,2-ethanediol

Ligand 3-letter code: SIN | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WSA

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JLL8

Base Structure: X-ray

Registration Date: 2025-10-06

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	489
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8848853.935664
FMO2-HF: Nuclear repulsion	8665998.58249
FMO2-HF: Total energy	-182855.353174
FMO2-MP2: Total energy	-183389.991554

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-161.62	-154.518	17.047	-10.694	-13.452	-0.12

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.753 / q_NPA : 0.871

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	TYR	0	0.045	0.015	3.291	6.143	7.501	0.003	-0.575	-0.785	-0.001
4	A	5	GLY	0	-0.011	0.008	2.643	5.962	6.788	1.715	-1.068	-1.473	0.007
5	A	6	LEU	0	-0.006	-0.011	1.933	-18.879	-19.365	5.774	-2.057	-3.231	-0.053
6	A	7	GLN	0	0.014	0.003	4.519	6.847	6.891	-0.001	-0.015	-0.027	0.000
33	A	34	LEU	0	-0.029	-0.010	2.217	-3.278	-2.465	1.770	-0.931	-1.652	-0.005
34	A	35	LEU	0	0.021	0.017	2.272	-28.483	-24.856	4.163	-4.228	-3.561	-0.043
35	A	36	ALA	0	-0.022	-0.017	2.302	-14.643	-13.441	3.616	-2.532	-2.286	-0.023
36	A	37	ARG	1	0.805	0.878	2.967	44.214	43.948	0.008	0.715	-0.457	-0.002
37	A	38	VAL	0	-0.023	-0.016	4.912	0.056	0.040	-0.001	-0.003	0.020	0.000
7	A	8	ARG	1	0.846	0.905	7.306	20.837	20.837	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.006	0.019	10.922	0.267	0.267	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.008	-0.014	14.611	-0.471	-0.471	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.013	-0.017	16.862	0.735	0.735	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.014	-0.011	20.224	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.010	0.008	21.953	0.247	0.247	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.012	0.016	18.617	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.038	-0.029	11.839	-0.240	-0.240	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.048	-0.035	15.208	0.363	0.363	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.813	-0.892	13.006	-21.074	-21.074	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.032	-0.013	14.420	1.033	1.033	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.009	-0.039	16.139	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.066	-0.047	16.114	0.348	0.348	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.009	0.004	16.353	0.383	0.383	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.915	0.962	14.683	14.824	14.824	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.005	-0.009	9.076	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.036	-0.002	10.239	1.086	1.086	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.759	-0.844	6.160	-41.051	-41.051	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.006	-0.008	5.694	2.906	2.906	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.003	-0.029	5.542	-7.520	-7.520	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.715	-0.819	7.733	-23.614	-23.614	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.018	0.010	9.748	0.616	0.616	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.036	-0.026	12.835	1.930	1.930	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.027	-0.058	9.739	0.862	0.862	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.038	0.024	10.032	0.072	0.072	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.872	-0.895	5.459	-37.277	-37.277	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.014	-0.021	7.836	3.225	3.225	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.009	0.008	10.972	-0.252	-0.252	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.017	0.014	14.250	0.395	0.395	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.027	-0.041	17.515	0.259	0.259	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.033	0.003	20.643	0.036	0.036	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.837	-0.916	23.378	-11.586	-11.586	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.799	-0.869	18.561	-15.102	-15.102	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.003	0.000	21.436	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.843	-0.900	23.292	-10.265	-10.265	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.907	0.958	19.128	14.084	14.084	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.011	0.004	21.752	0.127	0.127	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.023	-0.001	23.723	0.279	0.279	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.060	-0.027	27.369	0.370	0.370	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.022	0.012	24.901	0.072	0.072	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.031	0.013	26.153	0.196	0.196	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.838	0.902	27.702	9.472	9.472	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.994	-0.983	29.767	-9.187	-9.187	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.084	0.039	28.938	0.228	0.228	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.078	-0.056	29.966	0.270	0.270	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.909	0.968	32.150	8.837	8.837	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.899	-0.953	32.163	-9.153	-9.153	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.008	-0.012	31.185	0.183	0.183	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.023	-0.014	33.635	0.141	0.141	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.047	-0.014	36.755	0.223	0.223	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.036	0.005	32.656	0.160	0.160	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.019	-0.033	37.986	0.064	0.064	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.067	0.025	38.257	-0.194	-0.194	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.032	0.017	37.976	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.019	0.007	36.350	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.901	0.961	33.684	8.195	8.195	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.014	-0.015	33.246	-0.256	-0.256	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.904	0.938	34.005	7.688	7.688	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.012	0.024	29.265	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.024	0.008	28.681	-0.353	-0.353	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.915	0.943	29.543	8.283	8.283	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.840	0.923	27.057	10.823	10.823	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.026	-0.001	25.425	-0.349	-0.349	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.006	0.005	25.567	-0.446	-0.446	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.892	-0.936	27.129	-10.167	-10.167	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.008	-0.001	23.247	-0.282	-0.282	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.025	-0.015	21.337	-0.688	-0.688	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.746	0.841	23.479	10.307	10.307	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.892	-0.945	24.792	-11.837	-11.837	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.801	0.872	19.436	13.973	13.973	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.029	-0.021	19.645	-0.833	-0.833	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.823	-0.926	19.750	-14.474	-14.474	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.028	-0.007	16.035	-0.801	-0.801	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.025	-0.013	14.839	-1.549	-1.549	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.031	0.018	15.558	-0.791	-0.791	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.951	-0.968	12.872	-23.154	-23.154	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.021	-0.006	9.110	-1.263	-1.263	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.693	-0.838	11.495	-19.566	-19.566	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.088	0.021	13.945	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.765	0.841	8.261	30.432	30.432	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.771	-0.897	9.300	-27.902	-27.902	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.029	-0.038	10.655	1.005	1.005	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.005	-0.003	13.621	0.858	0.858	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.777	0.871	15.101	15.498	15.498	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.017	-0.004	17.559	-0.756	-0.756	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.000	0.011	17.010	0.339	0.339	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.011	-0.004	19.630	0.368	0.368	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.809	-0.878	21.630	-12.633	-12.633	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.002	-0.022	17.240	0.557	0.557	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.943	0.960	19.634	15.023	15.023	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	0.019	22.180	0.389	0.389	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.031	0.019	24.047	0.427	0.427	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.816	-0.869	20.210	-14.253	-14.253	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.013	0.011	18.227	0.149	0.149	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.017	0.009	22.228	0.365	0.365	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.061	0.005	25.588	0.228	0.228	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.001	0.004	24.066	0.286	0.286	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.007	-0.006	25.130	0.294	0.294	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.771	-0.878	26.887	-10.010	-10.010	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.005	0.005	28.797	0.414	0.414	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.013	-0.012	25.151	0.264	0.264	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.903	-0.942	29.716	-9.274	-9.274	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.015	0.010	32.421	0.365	0.365	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.006	-0.038	31.753	0.236	0.236	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.016	-0.002	32.589	0.196	0.196	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.031	0.009	34.527	0.223	0.223	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.002	-0.004	37.470	0.247	0.247	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.021	0.019	36.109	0.152	0.152	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.077	-0.055	38.118	0.063	0.063	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.016	0.003	41.461	0.192	0.192	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.026	-0.002	38.066	0.046	0.046	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.941	-0.961	42.708	-6.411	-6.411	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.038	-0.015	46.317	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.017	-0.009	48.521	0.082	0.082	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.010	-0.032	52.107	0.045	0.045	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.003	0.008	55.532	0.026	0.026	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.011	0.010	58.615	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.028	-0.021	60.043	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.838	0.904	63.671	4.930	4.930	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.003	-0.011	66.042	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.907	-0.945	67.381	-4.527	-4.527	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.033	-0.036	62.171	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.019	0.015	57.105	0.024	0.024	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.025	0.016	54.654	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.000	0.000	50.908	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.006	0.004	48.963	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.852	0.908	44.972	6.721	6.721	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.921	0.959	42.302	7.177	7.177	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.778	-0.853	41.502	-7.037	-7.037	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.045	0.024	35.921	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.001	0.000	34.826	0.185	0.185	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.031	-0.015	34.222	0.092	0.092	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.006	0.001	28.175	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	146	CYS	0	-0.010	0.006	29.175	0.301	0.301	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.010	0.002	25.820	-0.377	-0.377	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.018	0.006	24.475	0.418	0.418	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.051	-0.026	21.628	-0.552	-0.552	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.031	0.007	20.493	0.558	0.558	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.004	0.004	20.037	-0.381	-0.381	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.003	-0.022	16.371	-0.313	-0.313	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.044	-0.025	17.198	-0.807	-0.807	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.021	0.003	19.874	0.114	0.114	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.005	0.015	15.455	0.572	0.572	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.030	0.000	17.301	0.535	0.535	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.015	0.013	19.111	0.499	0.499	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.029	0.013	21.570	0.540	0.540	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.018	-0.004	19.582	0.414	0.414	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.074	-0.002	21.732	0.404	0.404	0.000	0.000	0.000	0.000
160	A	161	TRP	0	-0.031	-0.039	24.357	0.467	0.467	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.769	0.883	24.622	11.702	11.702	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.012	-0.017	24.451	0.403	0.403	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.003	0.019	26.784	0.351	0.351	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.006	0.014	29.305	0.313	0.313	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.017	0.004	29.387	0.296	0.296	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.013	0.009	26.538	0.269	0.269	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.044	0.024	30.860	0.245	0.245	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.008	-0.011	33.969	0.269	0.269	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.036	-0.013	34.335	0.191	0.191	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.056	-0.047	31.751	0.208	0.208	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.019	0.018	27.725	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.053	-0.018	24.371	0.071	0.071	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.011	0.004	21.945	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.021	0.002	18.286	0.279	0.279	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.796	0.896	17.586	15.757	15.757	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.011	0.024	14.528	0.746	0.746	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.047	0.022	15.963	0.213	0.213	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.892	-0.961	13.301	-17.969	-17.969	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.037	-0.028	11.804	-1.699	-1.699	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.021	-0.010	11.455	-0.665	-0.665	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.008	0.006	8.969	1.255	1.255	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.003	-0.001	6.573	0.244	0.244	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.032	-0.043	10.689	0.833	0.833	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.052	0.014	13.972	0.946	0.946	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.010	-0.007	10.479	0.969	0.969	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.841	0.927	11.405	23.082	23.082	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.042	0.033	15.710	0.732	0.732	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.014	0.011	17.247	0.776	0.776	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.817	-0.881	13.655	-19.857	-19.857	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.007	0.008	18.395	0.676	0.676	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.001	-0.031	21.181	0.784	0.784	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.023	-0.011	21.161	0.593	0.593	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.863	-0.898	21.622	-13.229	-13.229	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.034	-0.011	23.937	0.441	0.441	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.008	0.000	26.514	0.506	0.506	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.050	-0.029	25.700	0.423	0.423	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.018	-0.001	26.489	-0.324	-0.324	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.036	0.009	25.148	-0.325	-0.325	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.014	-0.015	24.511	0.334	0.334	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.049	-0.016	25.430	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.043	0.012	19.246	0.218	0.218	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.011	0.010	20.659	-0.624	-0.624	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.017	-0.005	15.538	0.142	0.142	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.019	-0.008	17.021	-0.443	-0.443	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.060	0.011	12.007	0.149	0.149	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.056	0.007	14.504	0.567	0.567	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.765	-0.832	15.397	-15.274	-15.274	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.017	-0.003	17.721	0.485	0.485	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.102	-0.075	20.228	0.703	0.703	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.040	0.014	17.914	0.617	0.617	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.031	0.017	21.011	0.353	0.353	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.005	0.004	23.013	0.569	0.569	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.005	-0.002	22.131	0.498	0.498	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.008	-0.009	21.930	0.448	0.448	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.016	-0.029	25.904	0.419	0.419	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.025	0.001	28.639	0.398	0.398	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.007	-0.012	27.661	0.536	0.536	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.024	0.006	30.229	0.118	0.118	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.029	-0.008	32.076	0.257	0.257	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.050	-0.011	26.887	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.004	0.005	31.374	0.161	0.161	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.882	0.945	32.107	9.285	9.285	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.007	0.002	27.725	-0.360	-0.360	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.028	-0.005	28.321	0.277	0.277	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.010	-0.010	24.206	-0.507	-0.507	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.047	0.029	24.309	0.386	0.386	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.027	0.013	24.020	-0.611	-0.611	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.038	0.021	25.401	0.437	0.437	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.078	0.032	27.419	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.831	-0.907	30.053	-9.037	-9.037	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.083	-0.034	24.777	-0.159	-0.159	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.088	0.035	28.163	0.040	0.040	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.823	0.894	30.058	8.837	8.837	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.879	0.946	28.918	10.136	10.136	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.020	0.018	26.937	0.127	0.127	0.000	0.000	0.000	0.000
236	A	237	MET	0	0.042	0.018	29.982	0.116	0.116	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.040	-0.006	33.451	0.259	0.259	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.012	-0.003	29.257	0.163	0.163	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.033	0.034	31.776	0.102	0.102	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.014	0.010	33.375	0.166	0.166	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.034	-0.031	36.575	0.175	0.175	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.074	-0.047	33.730	0.099	0.099	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.020	-0.016	35.238	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.051	-0.014	37.208	0.072	0.072	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.789	0.921	30.877	9.454	9.454	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.881	-0.939	35.832	-7.851	-7.851	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.028	-0.026	33.418	-0.346	-0.346	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.063	-0.039	31.691	0.232	0.232	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.052	-0.011	30.388	-0.436	-0.436	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.815	-0.909	28.495	-9.331	-9.331	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.085	-0.042	28.528	-0.444	-0.444	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.065	0.030	29.598	0.036	0.036	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.003	-0.003	30.305	0.375	0.375	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.796	0.906	32.786	8.847	8.847	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.048	0.025	34.030	0.346	0.346	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.059	-0.009	36.750	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.009	0.007	38.219	0.023	0.023	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.040	-0.017	40.509	0.070	0.070	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.008	-0.003	43.154	0.020	0.020	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.025	-0.006	45.861	0.080	0.080	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.816	-0.909	49.668	-5.898	-5.898	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.824	-0.880	52.175	-6.000	-6.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.019	-0.004	47.056	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.832	-0.901	46.682	-6.802	-6.802	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.037	-0.008	45.941	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.841	-0.899	43.816	-7.204	-7.204	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.918	0.971	42.135	6.812	6.812	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.012	-0.002	41.173	-0.202	-0.202	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.003	0.003	40.355	-0.180	-0.180	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.820	-0.893	37.548	-8.343	-8.343	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.036	0.005	36.296	-0.312	-0.312	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.008	-0.002	36.057	-0.244	-0.244	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.008	-0.002	32.992	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.015	-0.018	31.798	-0.420	-0.420	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.021	-0.009	31.218	-0.333	-0.333	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.047	-0.045	31.569	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	278	PHE	0	-0.015	-0.020	28.433	-0.275	-0.275	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.045	0.040	25.535	-0.416	-0.416	0.000	0.000	0.000	0.000
279	A	280	SER	0	-0.017	-0.040	22.369	0.089	0.089	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.019	-0.003	22.144	-0.380	-0.380	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.063	0.012	24.116	0.041	0.041	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.072	-0.015	19.672	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.048	0.021	23.896	-0.420	-0.420	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.009	0.010	26.640	0.161	0.161	0.000	0.000	0.000	0.000
285	A	286	THR	0	0.008	0.001	29.101	0.236	0.236	0.000	0.000	0.000	0.000
286	A	287	ASN	0	0.012	0.019	28.159	0.388	0.388	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.015	0.023	31.923	0.152	0.152	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.019	-0.027	31.691	0.184	0.184	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.763	0.895	34.886	7.845	7.845	0.000	0.000	0.000	0.000
290	A	291	VAL	0	0.044	0.011	37.686	0.082	0.082	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.009	0.006	40.371	0.104	0.104	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.004	-0.009	44.055	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	GLN	0	0.014	0.011	46.309	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	GLN	0	0.021	0.002	50.118	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.047	-0.031	51.984	0.003	0.003	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.007	-0.003	49.025	0.041	0.041	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.886	0.964	46.960	6.403	6.403	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.883	-0.952	46.853	-6.542	-6.542	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.038	0.012	47.135	-0.131	-0.131	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.010	0.005	40.951	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.017	-0.003	42.448	-0.214	-0.214	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.960	-0.971	42.246	-6.927	-6.927	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.833	0.909	42.629	6.625	6.625	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.047	0.026	37.585	-0.205	-0.205	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.018	-0.007	38.035	-0.274	-0.274	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.014	-0.009	37.907	-0.207	-0.207	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.697	0.820	36.491	7.735	7.735	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.025	0.003	32.903	-0.278	-0.278	0.000	0.000	0.000	0.000
309	A	310	ALA	0	-0.044	-0.018	33.029	-0.308	-0.308	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.896	0.951	33.679	8.197	8.197	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.038	0.001	28.059	-0.173	-0.173	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.846	0.921	27.364	10.826	10.826	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.010	-0.010	23.913	-0.459	-0.459	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.017	0.006	22.277	0.240	0.240	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.947	0.983	16.944	16.431	16.431	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.040	0.038	15.465	0.576	0.576	0.000	0.000	0.000	0.000
317	A	318	SER	0	0.053	0.002	14.780	0.589	0.589	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.917	-0.948	16.898	-13.611	-13.611	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.010	-0.026	20.449	0.079	0.079	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.893	-0.935	23.230	-10.704	-10.704	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.079	-0.034	21.159	0.622	0.622	0.000	0.000	0.000	0.000
322	A	323	ASN	0	0.015	0.000	23.891	-0.238	-0.238	0.000	0.000	0.000	0.000
323	A	324	PHE	0	0.031	0.010	24.033	0.269	0.269	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.063	0.033	19.827	-0.130	-0.130	0.000	0.000	0.000	0.000
325	A	326	PRO	0	-0.072	-0.028	16.019	0.708	0.708	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.016	-0.014	19.153	0.222	0.222	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.025	0.001	15.934	-0.794	-0.794	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.008	-0.005	14.759	-0.971	-0.971	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.014	0.006	16.188	0.754	0.754	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.054	0.029	18.139	0.781	0.781	0.000	0.000	0.000	0.000
331	A	332	GLN	0	-0.037	-0.026	19.411	1.202	1.202	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.001	0.011	20.564	0.718	0.718	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.895	-0.954	21.781	-13.457	-13.457	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.833	0.925	24.040	12.754	12.754	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.005	-0.006	24.925	0.548	0.548	0.000	0.000	0.000	0.000
336	A	337	LEU	0	-0.006	-0.007	25.032	0.471	0.471	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.050	0.031	28.177	0.429	0.429	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.067	-0.066	29.211	0.336	0.336	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.002	0.009	29.134	0.403	0.403	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.865	-0.942	31.897	-9.431	-9.431	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.021	-0.015	34.097	0.315	0.315	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.011	0.004	35.499	0.264	0.264	0.000	0.000	0.000	0.000
343	A	344	LYS	1	0.852	0.927	33.631	9.509	9.509	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.039	-0.009	38.361	0.240	0.240	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.849	-0.916	39.618	-7.759	-7.759	0.000	0.000	0.000	0.000
346	A	347	GLY	0	0.020	0.007	41.952	0.201	0.201	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.009	-0.001	39.585	0.144	0.144	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.947	0.981	40.964	6.913	6.913	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.011	-0.006	34.798	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.061	-0.034	38.292	0.190	0.190	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.025	0.010	34.745	0.042	0.042	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.025	0.017	31.637	-0.082	-0.082	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.006	-0.013	31.503	0.181	0.181	0.000	0.000	0.000	0.000
354	A	355	ALA	0	-0.022	-0.015	29.345	0.080	0.080	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.901	0.948	18.664	14.936	14.936	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.003	0.008	23.296	0.360	0.360	0.000	0.000	0.000	0.000
357	A	358	VAL	0	-0.003	-0.020	22.498	-0.599	-0.599	0.000	0.000	0.000	0.000
358	A	359	ASN	0	-0.027	-0.012	23.418	-0.045	-0.045	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.838	-0.929	21.982	-13.086	-13.086	0.000	0.000	0.000	0.000
360	A	361	HIS	0	0.001	-0.006	16.919	-0.617	-0.617	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.005	0.010	17.444	-0.966	-0.966	0.000	0.000	0.000	0.000
362	A	363	ALA	0	-0.012	0.003	19.196	-0.232	-0.232	0.000	0.000	0.000	0.000
363	A	364	SER	0	-0.094	-0.051	13.771	-0.577	-0.577	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.036	0.030	13.988	-1.559	-1.559	0.000	0.000	0.000	0.000
365	A	366	GLN	0	-0.023	-0.014	14.917	2.051	2.051	0.000	0.000	0.000	0.000
366	A	367	TYR	0	0.024	0.020	16.744	0.587	0.587	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.010	-0.002	21.274	0.388	0.388	0.000	0.000	0.000	0.000
368	A	369	ALA	0	0.023	0.009	24.759	-0.065	-0.065	0.000	0.000	0.000	0.000
369	A	370	PRO	0	0.011	0.007	27.247	0.131	0.131	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.034	-0.009	29.695	0.307	0.307	0.000	0.000	0.000	0.000
371	A	372	VAL	0	-0.009	-0.001	32.261	0.023	0.023	0.000	0.000	0.000	0.000
372	A	373	PHE	0	0.016	0.006	34.066	0.055	0.055	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.043	0.008	38.373	0.013	0.013	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.924	-0.968	42.025	-6.852	-6.852	0.000	0.000	0.000	0.000
375	A	376	CYS	0	-0.058	-0.011	40.849	-0.064	-0.064	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.821	0.857	43.392	7.193	7.193	0.000	0.000	0.000	0.000
377	A	378	ASP	-1	-0.760	-0.870	43.107	-7.088	-7.088	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.852	-0.905	43.288	-7.070	-7.070	0.000	0.000	0.000	0.000
379	A	380	MET	0	0.025	0.070	39.861	-0.159	-0.159	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.813	0.879	32.679	9.009	9.009	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.010	0.003	34.300	-0.153	-0.153	0.000	0.000	0.000	0.000
382	A	383	VAL	0	0.007	0.018	36.018	-0.138	-0.138	0.000	0.000	0.000	0.000
383	A	384	ARG	1	0.835	0.899	38.431	7.860	7.860	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.754	-0.835	33.561	-8.950	-8.950	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.836	-0.922	29.057	-10.563	-10.563	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.014	0.003	28.472	-0.271	-0.271	0.000	0.000	0.000	0.000
387	A	388	PHE	0	-0.046	-0.031	22.575	-0.529	-0.529	0.000	0.000	0.000	0.000
388	A	389	GLY	0	0.080	0.038	24.855	-0.673	-0.673	0.000	0.000	0.000	0.000
389	A	390	PRO	0	-0.025	0.024	25.389	0.442	0.442	0.000	0.000	0.000	0.000
390	A	391	VAL	0	-0.006	-0.022	28.260	0.182	0.182	0.000	0.000	0.000	0.000
391	A	392	MET	0	0.006	0.032	31.565	0.206	0.206	0.000	0.000	0.000	0.000
392	A	393	SER	0	-0.027	-0.021	34.830	0.085	0.085	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.014	-0.006	38.054	0.095	0.095	0.000	0.000	0.000	0.000
394	A	395	LEU	0	-0.049	-0.025	41.045	0.081	0.081	0.000	0.000	0.000	0.000
395	A	396	SER	0	0.035	0.026	44.240	0.008	0.008	0.000	0.000	0.000	0.000
396	A	397	PHE	0	-0.030	-0.005	47.138	0.011	0.011	0.000	0.000	0.000	0.000
397	A	398	GLU	-1	-0.871	-0.941	50.308	-5.823	-5.823	0.000	0.000	0.000	0.000
398	A	399	THR	0	-0.048	-0.031	53.600	0.068	0.068	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.737	-0.835	52.120	-5.982	-5.982	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.818	-0.895	51.722	-5.796	-5.796	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.801	-0.882	51.314	-6.228	-6.228	0.000	0.000	0.000	0.000
402	A	403	ALA	0	0.044	0.019	48.051	-0.121	-0.121	0.000	0.000	0.000	0.000
403	A	404	ILE	0	-0.001	-0.003	47.331	-0.149	-0.149	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.017	-0.002	47.734	-0.104	-0.104	0.000	0.000	0.000	0.000
405	A	406	ARG	1	0.753	0.818	46.342	6.546	6.546	0.000	0.000	0.000	0.000
406	A	407	ALA	0	-0.015	0.003	43.524	-0.198	-0.198	0.000	0.000	0.000	0.000
407	A	408	ASN	0	0.021	0.001	43.032	-0.318	-0.318	0.000	0.000	0.000	0.000
408	A	409	ALA	0	-0.032	-0.001	44.672	-0.055	-0.055	0.000	0.000	0.000	0.000
409	A	410	THR	0	-0.047	-0.029	39.638	-0.184	-0.184	0.000	0.000	0.000	0.000
410	A	411	ASP	-1	-0.849	-0.928	39.367	-7.454	-7.454	0.000	0.000	0.000	0.000
411	A	412	TYR	0	-0.063	-0.034	32.499	-0.109	-0.109	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.085	0.023	36.973	0.231	0.231	0.000	0.000	0.000	0.000
413	A	414	LEU	0	-0.025	-0.007	31.392	0.100	0.100	0.000	0.000	0.000	0.000
414	A	415	ALA	0	0.001	0.003	35.008	0.082	0.082	0.000	0.000	0.000	0.000
415	A	416	ALA	0	0.014	-0.002	36.829	0.053	0.053	0.000	0.000	0.000	0.000
416	A	417	GLY	0	0.038	0.010	39.774	-0.056	-0.056	0.000	0.000	0.000	0.000
417	A	418	VAL	0	-0.034	-0.007	41.436	0.049	0.049	0.000	0.000	0.000	0.000
418	A	419	VAL	0	-0.004	-0.005	42.603	-0.075	-0.075	0.000	0.000	0.000	0.000
419	A	420	THR	0	-0.033	-0.059	45.365	0.124	0.124	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.867	-0.925	48.630	-6.550	-6.550	0.000	0.000	0.000	0.000
421	A	422	ASN	0	-0.032	0.002	51.225	0.107	0.107	0.000	0.000	0.000	0.000
422	A	423	LEU	0	0.037	0.013	52.662	-0.058	-0.058	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.019	-0.004	53.204	-0.036	-0.036	0.000	0.000	0.000	0.000
424	A	425	ARG	1	0.792	0.863	51.083	5.946	5.946	0.000	0.000	0.000	0.000
425	A	426	ALA	0	0.044	0.011	48.873	-0.085	-0.085	0.000	0.000	0.000	0.000
426	A	427	HIS	0	0.000	0.006	48.723	-0.155	-0.155	0.000	0.000	0.000	0.000
427	A	428	ARG	1	0.794	0.857	50.395	5.676	5.676	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.025	0.006	48.742	0.013	0.013	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.027	0.010	43.829	-0.058	-0.058	0.000	0.000	0.000	0.000
430	A	431	HIS	0	-0.071	-0.043	46.895	0.046	0.046	0.000	0.000	0.000	0.000
431	A	432	ARG	1	0.811	0.897	49.236	5.998	5.998	0.000	0.000	0.000	0.000
432	A	433	LEU	0	-0.004	0.019	44.097	-0.022	-0.022	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.893	-0.954	44.087	-6.803	-6.803	0.000	0.000	0.000	0.000
434	A	435	ALA	0	-0.059	-0.040	39.064	-0.159	-0.159	0.000	0.000	0.000	0.000
435	A	436	GLY	0	-0.044	-0.002	38.924	0.154	0.154	0.000	0.000	0.000	0.000
436	A	437	ILE	0	-0.014	0.001	33.901	0.008	0.008	0.000	0.000	0.000	0.000
437	A	438	CYS	0	-0.004	-0.007	38.257	0.065	0.065	0.000	0.000	0.000	0.000
438	A	439	TRP	0	-0.019	0.003	33.478	-0.026	-0.026	0.000	0.000	0.000	0.000
439	A	440	ILE	0	0.027	0.001	40.788	0.119	0.119	0.000	0.000	0.000	0.000
440	A	441	ASN	0	-0.056	-0.048	43.119	-0.099	-0.099	0.000	0.000	0.000	0.000
441	A	442	THR	0	0.021	-0.005	37.961	-0.050	-0.050	0.000	0.000	0.000	0.000
442	A	443	TRP	0	-0.009	-0.016	33.582	0.235	0.235	0.000	0.000	0.000	0.000
443	A	444	GLY	0	-0.011	0.008	32.583	-0.139	-0.139	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.891	-0.929	32.163	-8.726	-8.726	0.000	0.000	0.000	0.000
445	A	446	SER	0	-0.011	-0.014	31.328	0.334	0.334	0.000	0.000	0.000	0.000
446	A	447	PRO	0	0.030	0.010	32.435	-0.238	-0.238	0.000	0.000	0.000	0.000
447	A	448	ALA	0	0.053	0.030	32.951	-0.075	-0.075	0.000	0.000	0.000	0.000
448	A	449	GLU	-1	-0.896	-0.964	34.160	-8.323	-8.323	0.000	0.000	0.000	0.000
449	A	450	MET	0	-0.055	-0.013	35.837	0.299	0.299	0.000	0.000	0.000	0.000
450	A	451	PRO	0	-0.060	-0.026	35.986	-0.213	-0.213	0.000	0.000	0.000	0.000
451	A	452	VAL	0	-0.014	-0.001	31.978	0.126	0.126	0.000	0.000	0.000	0.000
452	A	453	GLY	0	0.113	0.044	33.834	-0.073	-0.073	0.000	0.000	0.000	0.000
453	A	454	GLY	0	-0.056	-0.030	34.823	0.210	0.210	0.000	0.000	0.000	0.000
454	A	455	TYR	0	-0.014	0.006	36.515	0.141	0.141	0.000	0.000	0.000	0.000
455	A	456	LYS	1	0.839	0.917	38.414	7.051	7.051	0.000	0.000	0.000	0.000
456	A	457	GLN	0	0.015	0.013	36.499	-0.265	-0.265	0.000	0.000	0.000	0.000
457	A	458	SER	0	0.004	-0.025	34.075	-0.173	-0.173	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.027	-0.015	33.659	-0.270	-0.270	0.000	0.000	0.000	0.000
459	A	460	VAL	0	-0.002	0.010	34.711	0.291	0.291	0.000	0.000	0.000	0.000
460	A	461	GLY	0	0.035	0.026	34.993	-0.240	-0.240	0.000	0.000	0.000	0.000
461	A	462	ARG	1	0.810	0.904	35.143	8.252	8.252	0.000	0.000	0.000	0.000
462	A	463	GLU	-1	-0.766	-0.880	28.672	-10.841	-10.841	0.000	0.000	0.000	0.000
463	A	464	ASN	0	0.052	0.026	31.064	0.027	0.027	0.000	0.000	0.000	0.000
464	A	465	GLY	0	0.068	0.061	34.031	0.221	0.221	0.000	0.000	0.000	0.000
465	A	466	ILE	0	0.030	0.007	37.349	-0.142	-0.142	0.000	0.000	0.000	0.000
466	A	467	THR	0	0.040	0.018	38.924	-0.060	-0.060	0.000	0.000	0.000	0.000
467	A	468	THR	0	-0.006	-0.003	33.344	0.008	0.008	0.000	0.000	0.000	0.000
468	A	469	LEU	0	-0.017	-0.001	35.603	-0.177	-0.177	0.000	0.000	0.000	0.000
469	A	470	GLU	-1	-0.889	-0.932	37.125	-7.140	-7.140	0.000	0.000	0.000	0.000
470	A	471	HIS	0	-0.040	-0.010	37.690	0.152	0.152	0.000	0.000	0.000	0.000
471	A	472	TYR	0	0.033	0.007	30.151	-0.274	-0.274	0.000	0.000	0.000	0.000
472	A	473	THR	0	-0.081	-0.038	35.915	0.038	0.038	0.000	0.000	0.000	0.000
473	A	474	ARG	1	0.930	0.971	38.318	7.945	7.945	0.000	0.000	0.000	0.000
474	A	475	ILE	0	0.007	-0.002	41.512	0.056	0.056	0.000	0.000	0.000	0.000
475	A	476	LYS	1	0.842	0.920	45.234	6.848	6.848	0.000	0.000	0.000	0.000
476	A	477	SER	0	0.031	-0.003	47.164	0.053	0.053	0.000	0.000	0.000	0.000
477	A	478	VAL	0	-0.035	-0.019	50.882	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	479	GLN	0	-0.008	0.000	53.515	0.004	0.004	0.000	0.000	0.000	0.000
479	A	480	VAL	0	-0.008	-0.002	57.151	-0.024	-0.024	0.000	0.000	0.000	0.000
480	A	481	GLU	-1	-0.820	-0.883	59.420	-4.800	-4.800	0.000	0.000	0.000	0.000
481	A	482	LEU	0	-0.031	-0.018	62.460	-0.029	-0.029	0.000	0.000	0.000	0.000
482	A	483	GLY	0	0.044	0.038	65.550	0.068	0.068	0.000	0.000	0.000	0.000
483	A	484	ARG	1	0.849	0.921	67.961	4.268	4.268	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.034	0.011	65.083	0.016	0.016	0.000	0.000	0.000	0.000
485	A	486	GLN	0	0.029	0.013	68.187	0.107	0.107	0.000	0.000	0.000	0.000
486	A	487	PRO	0	-0.029	-0.019	69.411	-0.053	-0.053	0.000	0.000	0.000	0.000
487	A	488	VAL	0	-0.004	0.006	66.803	0.040	0.040	0.000	0.000	0.000	0.000
488	A	489	PHE	0	-0.054	-0.028	67.038	0.021	0.021	0.000	0.000	0.000	0.000
489	A	490	GLY	-1	-0.925	-0.948	71.929	-4.170	-4.170	0.000	0.000	0.000	0.000

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