FMO DATABASE

FMODB ID: GVMQ1

Calculation Name: 6DQQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6DQQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QLH0

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	521
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11122012.23554
FMO2-HF: Nuclear repulsion	10919491.017425
FMO2-HF: Total energy	-202521.218114
FMO2-MP2: Total energy	-203126.489108

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:21:VAL)

Summations of interaction energy for fragment #1(A:21:VAL)

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.
-228.924	-228.462	20.615	-11.083	-9.993	-0.128

Interaction energy analysis for fragmet #1(A:21:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.887

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	23	VAL	0	-0.010	0.014	3.173	11.303	13.488	-0.001	-0.890	-1.294	0.000
4	A	24	PRO	0	-0.009	-0.002	4.234	-6.379	-6.269	-0.001	-0.048	-0.061	0.000
216	A	236	GLU	-1	-0.823	-0.900	1.747	-138.235	-140.051	20.618	-10.138	-8.664	-0.128
217	A	237	THR	0	-0.059	-0.010	4.512	0.056	0.039	-0.001	-0.007	0.026	0.000
5	A	25	GLU	-1	-0.884	-0.937	7.001	-28.761	-28.761	0.000	0.000	0.000	0.000
6	A	26	GLY	0	-0.018	-0.007	8.083	2.557	2.557	0.000	0.000	0.000	0.000
7	A	27	THR	0	-0.064	-0.042	8.458	3.247	3.247	0.000	0.000	0.000	0.000
8	A	28	GLN	0	-0.011	0.001	10.115	0.169	0.169	0.000	0.000	0.000	0.000
9	A	29	LEU	0	0.031	0.022	7.099	0.586	0.586	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.863	-0.941	11.706	-16.925	-16.925	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.917	-0.956	13.235	-21.285	-21.285	0.000	0.000	0.000	0.000
12	A	32	LYS	1	0.882	0.955	15.189	15.926	15.926	0.000	0.000	0.000	0.000
13	A	33	GLN	0	-0.027	-0.024	11.171	-0.831	-0.831	0.000	0.000	0.000	0.000
14	A	34	HIS	0	0.042	0.045	14.298	-0.660	-0.660	0.000	0.000	0.000	0.000
15	A	35	ILE	0	-0.001	0.002	16.017	0.119	0.119	0.000	0.000	0.000	0.000
16	A	36	VAL	0	-0.016	-0.004	18.421	0.364	0.364	0.000	0.000	0.000	0.000
17	A	37	ILE	0	0.018	0.006	18.015	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	38	ASN	0	-0.060	-0.044	22.659	0.516	0.516	0.000	0.000	0.000	0.000
19	A	39	ASN	0	0.006	-0.009	24.882	-0.555	-0.555	0.000	0.000	0.000	0.000
20	A	40	GLY	0	-0.053	-0.024	26.036	0.166	0.166	0.000	0.000	0.000	0.000
21	A	41	ALA	0	-0.014	-0.018	29.341	0.469	0.469	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.726	-0.859	29.855	-10.355	-10.355	0.000	0.000	0.000	0.000
23	A	43	PRO	0	-0.034	-0.023	27.749	0.281	0.281	0.000	0.000	0.000	0.000
24	A	44	GLN	0	-0.027	-0.035	30.766	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	45	SER	0	-0.003	-0.008	30.948	0.112	0.112	0.000	0.000	0.000	0.000
26	A	46	PHE	0	0.048	0.017	26.151	-0.294	-0.294	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.734	-0.827	26.547	-10.581	-10.581	0.000	0.000	0.000	0.000
28	A	48	PRO	0	0.043	0.028	25.383	0.249	0.249	0.000	0.000	0.000	0.000
29	A	49	HIS	0	0.003	0.003	27.491	0.392	0.392	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.795	0.899	31.052	9.091	9.091	0.000	0.000	0.000	0.000
31	A	51	THR	0	-0.043	-0.019	29.207	0.107	0.107	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.781	-0.888	30.259	-8.794	-8.794	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.003	0.016	29.634	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.056	0.023	24.258	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	55	PRO	0	0.019	0.017	25.025	-0.492	-0.492	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.726	-0.843	25.888	-10.761	-10.761	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.002	0.006	22.892	-0.516	-0.516	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.024	-0.021	20.899	-0.994	-0.994	0.000	0.000	0.000	0.000
39	A	59	VAL	0	-0.011	0.001	20.654	-0.765	-0.765	0.000	0.000	0.000	0.000
40	A	60	ALA	0	0.022	0.006	21.113	-0.574	-0.574	0.000	0.000	0.000	0.000
41	A	61	TYR	0	-0.015	-0.043	17.393	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	62	GLN	0	-0.040	-0.018	16.163	-2.412	-2.412	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.034	-0.004	16.748	-0.699	-0.699	0.000	0.000	0.000	0.000
44	A	64	LEU	0	-0.050	-0.005	19.043	0.044	0.044	0.000	0.000	0.000	0.000
45	A	65	GLU	-1	-0.793	-0.881	12.517	-23.382	-23.382	0.000	0.000	0.000	0.000
46	A	66	GLY	0	0.082	0.045	17.049	0.655	0.655	0.000	0.000	0.000	0.000
47	A	67	LEU	0	-0.020	0.001	16.973	-0.860	-0.860	0.000	0.000	0.000	0.000
48	A	68	VAL	0	0.000	0.005	14.813	-0.895	-0.895	0.000	0.000	0.000	0.000
49	A	69	THR	0	0.018	0.009	11.866	0.184	0.184	0.000	0.000	0.000	0.000
50	A	70	SER	0	0.039	0.017	12.692	0.327	0.327	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.802	-0.886	8.770	-23.901	-23.901	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.001	-0.008	9.883	1.381	1.381	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.934	-0.952	11.808	-17.532	-17.532	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.029	0.021	13.910	1.010	1.010	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.813	0.902	12.210	19.458	19.458	0.000	0.000	0.000	0.000
56	A	76	LEU	0	0.005	0.001	12.538	-1.099	-1.099	0.000	0.000	0.000	0.000
57	A	77	GLN	0	0.011	0.010	7.371	-1.228	-1.228	0.000	0.000	0.000	0.000
58	A	78	PRO	0	-0.009	-0.014	9.521	0.724	0.724	0.000	0.000	0.000	0.000
59	A	79	GLY	0	0.014	0.037	10.801	-1.798	-1.798	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.036	0.014	13.157	-0.868	-0.868	0.000	0.000	0.000	0.000
61	A	81	ALA	0	-0.023	-0.011	15.863	0.502	0.502	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.942	-0.989	13.179	-19.422	-19.422	0.000	0.000	0.000	0.000
63	A	83	SER	0	-0.025	-0.015	13.770	-0.499	-0.499	0.000	0.000	0.000	0.000
64	A	84	TRP	0	0.032	0.003	13.753	0.089	0.089	0.000	0.000	0.000	0.000
65	A	85	GLU	-1	-0.867	-0.901	19.690	-12.520	-12.520	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.024	-0.023	22.692	-0.200	-0.200	0.000	0.000	0.000	0.000
67	A	87	THR	0	-0.024	-0.030	26.054	0.017	0.017	0.000	0.000	0.000	0.000
68	A	88	PRO	0	-0.002	-0.007	29.437	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	89	ASP	-1	-0.829	-0.890	30.841	-8.761	-8.761	0.000	0.000	0.000	0.000
70	A	90	PHE	0	-0.006	-0.015	26.742	0.087	0.087	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.905	0.974	30.120	7.967	7.967	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.013	-0.006	29.081	0.018	0.018	0.000	0.000	0.000	0.000
73	A	93	TRP	0	-0.035	-0.020	23.200	-0.365	-0.365	0.000	0.000	0.000	0.000
74	A	94	THR	0	-0.016	-0.001	23.687	0.340	0.340	0.000	0.000	0.000	0.000
75	A	95	PHE	0	0.004	-0.014	19.540	-0.450	-0.450	0.000	0.000	0.000	0.000
76	A	96	HIS	0	-0.041	-0.032	18.788	0.277	0.277	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.022	-0.013	17.883	-0.957	-0.957	0.000	0.000	0.000	0.000
78	A	98	ARG	1	0.859	0.934	10.425	22.993	22.993	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.959	0.971	16.279	14.195	14.195	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.922	-0.948	15.813	-15.981	-15.981	0.000	0.000	0.000	0.000
81	A	101	ALA	0	-0.037	-0.017	15.478	-0.600	-0.600	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.898	0.950	16.855	17.889	17.889	0.000	0.000	0.000	0.000
83	A	103	TRP	0	0.026	0.021	18.328	-0.909	-0.909	0.000	0.000	0.000	0.000
84	A	104	SER	0	0.010	-0.002	20.110	0.093	0.093	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.079	-0.056	21.000	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	106	GLY	0	-0.006	-0.005	22.530	0.355	0.355	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.852	-0.903	23.466	-11.354	-11.354	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.027	-0.014	21.724	-0.607	-0.607	0.000	0.000	0.000	0.000
89	A	109	VAL	0	-0.034	-0.017	19.002	0.416	0.416	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.033	-0.023	21.431	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.012	-0.013	23.985	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	112	HIS	0	-0.018	-0.025	25.498	0.365	0.365	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.750	-0.862	24.728	-11.730	-11.730	0.000	0.000	0.000	0.000
94	A	114	PHE	0	0.008	0.000	19.827	0.018	0.018	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.016	-0.002	25.869	0.286	0.286	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.014	-0.010	29.200	0.320	0.320	0.000	0.000	0.000	0.000
97	A	117	ALA	0	-0.014	-0.006	26.865	0.274	0.274	0.000	0.000	0.000	0.000
98	A	118	TRP	0	0.030	-0.015	23.720	0.368	0.368	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.926	0.962	29.627	9.135	9.135	0.000	0.000	0.000	0.000
100	A	120	ARG	1	0.785	0.862	31.139	9.950	9.950	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.017	0.012	29.043	0.209	0.209	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.010	-0.011	32.453	0.168	0.168	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.880	-0.934	35.417	-7.736	-7.736	0.000	0.000	0.000	0.000
104	A	124	PRO	0	-0.005	-0.003	37.875	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.055	-0.022	40.232	0.072	0.072	0.000	0.000	0.000	0.000
106	A	126	THR	0	-0.075	-0.050	34.007	0.018	0.018	0.000	0.000	0.000	0.000
107	A	127	ALA	0	-0.019	-0.009	37.282	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	128	ALA	0	0.045	0.033	33.510	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	129	PRO	0	-0.037	-0.012	33.535	0.099	0.099	0.000	0.000	0.000	0.000
110	A	130	TYR	0	-0.016	-0.029	28.669	0.168	0.168	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.023	0.027	32.234	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	132	SER	0	0.020	-0.012	34.074	0.068	0.068	0.000	0.000	0.000	0.000
113	A	133	TYR	0	0.012	0.009	24.687	0.140	0.140	0.000	0.000	0.000	0.000
114	A	134	LEU	0	0.037	0.010	28.416	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.053	-0.028	31.711	0.109	0.109	0.000	0.000	0.000	0.000
116	A	136	TYR	0	-0.033	-0.032	30.648	0.149	0.149	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.019	-0.003	26.806	0.008	0.008	0.000	0.000	0.000	0.000
118	A	138	GLN	0	-0.010	0.002	30.451	0.205	0.205	0.000	0.000	0.000	0.000
119	A	139	VAL	0	-0.007	0.014	30.370	0.163	0.163	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.855	-0.930	33.421	-7.656	-7.656	0.000	0.000	0.000	0.000
121	A	141	ASN	0	-0.019	-0.037	36.320	0.043	0.043	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.028	0.029	34.683	0.089	0.089	0.000	0.000	0.000	0.000
123	A	143	GLN	0	0.009	-0.002	36.683	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.849	-0.925	39.481	-6.984	-6.984	0.000	0.000	0.000	0.000
125	A	145	ILE	0	-0.075	-0.020	37.399	0.127	0.127	0.000	0.000	0.000	0.000
126	A	146	ILE	0	0.009	0.016	36.220	0.099	0.099	0.000	0.000	0.000	0.000
127	A	147	ASP	-1	-0.851	-0.908	40.387	-7.006	-7.006	0.000	0.000	0.000	0.000
128	A	148	GLY	0	-0.017	-0.008	43.297	0.193	0.193	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.775	0.885	44.818	6.924	6.924	0.000	0.000	0.000	0.000
130	A	150	LYS	1	0.818	0.906	42.335	7.234	7.234	0.000	0.000	0.000	0.000
131	A	151	LYS	1	0.956	0.969	42.003	7.067	7.067	0.000	0.000	0.000	0.000
132	A	152	PRO	0	0.081	0.032	37.087	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	153	ALA	0	-0.078	-0.053	36.835	-0.195	-0.195	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.856	-0.931	37.600	-7.285	-7.285	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.005	0.026	31.882	0.034	0.034	0.000	0.000	0.000	0.000
136	A	156	GLY	0	0.029	0.030	34.312	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	157	VAL	0	-0.107	-0.068	29.042	-0.254	-0.254	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.869	-0.916	29.974	-9.026	-9.026	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.021	0.008	28.257	-0.400	-0.400	0.000	0.000	0.000	0.000
140	A	160	LYS	1	0.940	0.978	28.575	10.192	10.192	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.815	-0.896	25.745	-11.195	-11.195	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.850	-0.916	25.820	-10.878	-10.878	0.000	0.000	0.000	0.000
143	A	163	TYR	0	-0.038	-0.023	20.614	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.050	-0.023	22.230	-0.664	-0.664	0.000	0.000	0.000	0.000
145	A	165	PHE	0	0.029	0.003	23.448	0.464	0.464	0.000	0.000	0.000	0.000
146	A	166	VAL	0	-0.049	-0.027	24.842	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	167	VAL	0	0.015	0.012	26.204	0.246	0.246	0.000	0.000	0.000	0.000
148	A	168	HIS	1	0.812	0.879	28.796	9.232	9.232	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.037	0.029	31.018	0.161	0.161	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.021	-0.025	32.838	0.168	0.168	0.000	0.000	0.000	0.000
151	A	171	ASN	0	-0.032	-0.021	35.141	0.328	0.328	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.003	0.011	32.639	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.003	-0.005	28.174	0.055	0.055	0.000	0.000	0.000	0.000
154	A	174	PRO	0	-0.003	-0.005	27.515	-0.360	-0.360	0.000	0.000	0.000	0.000
155	A	175	TYR	0	0.066	0.028	24.621	-0.349	-0.349	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.033	0.026	24.120	-0.426	-0.426	0.000	0.000	0.000	0.000
157	A	177	VAL	0	0.023	0.009	18.455	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	178	SER	0	-0.021	-0.012	20.112	-0.415	-0.415	0.000	0.000	0.000	0.000
159	A	179	LEU	0	0.011	0.025	21.177	-0.267	-0.267	0.000	0.000	0.000	0.000
160	A	180	THR	0	-0.052	-0.049	20.145	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	181	THR	0	-0.020	-0.006	17.221	-0.350	-0.350	0.000	0.000	0.000	0.000
162	A	182	HIS	0	0.016	0.052	19.465	-0.421	-0.421	0.000	0.000	0.000	0.000
163	A	183	GLN	0	0.033	0.001	22.523	-0.207	-0.207	0.000	0.000	0.000	0.000
164	A	184	SER	0	-0.015	-0.033	23.605	0.105	0.105	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.044	-0.021	23.677	0.312	0.312	0.000	0.000	0.000	0.000
166	A	186	LEU	0	-0.018	0.012	19.803	-0.414	-0.414	0.000	0.000	0.000	0.000
167	A	187	PRO	0	-0.026	0.007	20.666	0.653	0.653	0.000	0.000	0.000	0.000
168	A	188	LEU	0	-0.003	-0.024	23.715	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	189	PRO	0	0.020	0.022	24.811	0.158	0.158	0.000	0.000	0.000	0.000
170	A	190	GLN	0	-0.002	-0.016	26.482	0.159	0.159	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.886	0.932	27.707	11.345	11.345	0.000	0.000	0.000	0.000
172	A	192	VAL	0	-0.028	-0.005	28.037	0.305	0.305	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.006	-0.006	29.291	0.331	0.331	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.869	-0.928	32.129	-8.816	-8.816	0.000	0.000	0.000	0.000
175	A	195	LYS	1	0.880	0.955	34.207	8.904	8.904	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.040	-0.024	32.366	0.248	0.248	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.043	0.033	35.732	0.178	0.178	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.805	-0.925	34.314	-9.009	-9.009	0.000	0.000	0.000	0.000
179	A	199	ALA	0	-0.051	-0.020	34.199	-0.187	-0.187	0.000	0.000	0.000	0.000
180	A	200	TRP	0	-0.030	-0.026	25.942	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.007	0.019	29.092	-0.314	-0.314	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.844	0.928	30.124	8.784	8.784	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.956	0.968	27.787	10.377	10.377	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.928	-0.964	28.530	-9.403	-9.403	0.000	0.000	0.000	0.000
185	A	205	ASN	0	-0.056	-0.035	30.474	0.003	0.003	0.000	0.000	0.000	0.000
186	A	206	TYR	0	-0.036	-0.005	23.195	-0.295	-0.295	0.000	0.000	0.000	0.000
187	A	207	VAL	0	-0.046	-0.020	23.820	-0.356	-0.356	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.052	0.011	21.092	0.310	0.310	0.000	0.000	0.000	0.000
189	A	209	ASN	0	0.021	-0.006	18.149	0.090	0.090	0.000	0.000	0.000	0.000
190	A	210	GLY	0	-0.002	0.016	15.237	-0.986	-0.986	0.000	0.000	0.000	0.000
191	A	211	ALA	0	0.030	0.007	11.826	0.211	0.211	0.000	0.000	0.000	0.000
192	A	212	TYR	0	-0.058	-0.051	12.141	-0.580	-0.580	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.912	0.957	16.811	15.294	15.294	0.000	0.000	0.000	0.000
194	A	214	LEU	0	0.016	0.004	20.474	-0.141	-0.141	0.000	0.000	0.000	0.000
195	A	215	ALA	0	0.041	0.040	22.495	0.393	0.393	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.042	-0.055	24.321	0.844	0.844	0.000	0.000	0.000	0.000
197	A	217	HIS	0	-0.046	-0.027	26.598	-0.427	-0.427	0.000	0.000	0.000	0.000
198	A	218	ILE	0	-0.044	-0.005	29.303	0.267	0.267	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.024	0.016	32.144	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	220	ASN	0	-0.037	-0.029	33.568	0.084	0.084	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.971	-0.971	32.017	-9.380	-9.380	0.000	0.000	0.000	0.000
202	A	222	LYS	1	0.843	0.892	27.369	10.881	10.881	0.000	0.000	0.000	0.000
203	A	223	ILE	0	-0.007	0.005	24.143	0.327	0.327	0.000	0.000	0.000	0.000
204	A	224	GLU	-1	-0.824	-0.867	23.369	-13.014	-13.014	0.000	0.000	0.000	0.000
205	A	225	PHE	0	-0.006	-0.012	18.805	0.216	0.216	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.903	-0.961	18.246	-14.701	-14.701	0.000	0.000	0.000	0.000
207	A	227	ARG	1	0.850	0.892	9.413	28.302	28.302	0.000	0.000	0.000	0.000
208	A	228	ASN	0	-0.018	-0.017	14.964	1.829	1.829	0.000	0.000	0.000	0.000
209	A	229	PRO	0	0.004	-0.009	14.272	-0.904	-0.904	0.000	0.000	0.000	0.000
210	A	230	LEU	0	-0.073	-0.022	15.133	-0.299	-0.299	0.000	0.000	0.000	0.000
211	A	231	TYR	0	-0.073	-0.039	9.412	-0.670	-0.670	0.000	0.000	0.000	0.000
212	A	232	TRP	0	-0.046	-0.048	8.077	-1.997	-1.997	0.000	0.000	0.000	0.000
213	A	233	ASN	0	0.027	0.013	5.057	-2.954	-2.954	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.841	-0.910	7.803	-29.704	-29.704	0.000	0.000	0.000	0.000
215	A	235	LYS	1	0.939	0.951	7.125	27.103	27.103	0.000	0.000	0.000	0.000
218	A	238	VAL	0	-0.028	-0.008	5.684	1.105	1.105	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.030	0.002	8.144	2.654	2.654	0.000	0.000	0.000	0.000
220	A	240	ASN	0	0.025	0.026	11.887	-1.174	-1.174	0.000	0.000	0.000	0.000
221	A	241	SER	0	-0.013	-0.035	14.062	0.762	0.762	0.000	0.000	0.000	0.000
222	A	242	ALA	0	0.003	-0.001	17.015	-0.597	-0.597	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.049	-0.035	19.035	0.489	0.489	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.025	-0.009	19.597	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	245	LEU	0	0.004	-0.008	24.207	0.553	0.553	0.000	0.000	0.000	0.000
226	A	246	ALA	0	0.030	0.024	27.719	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.041	-0.023	29.813	0.470	0.470	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.820	-0.910	31.540	-8.781	-8.781	0.000	0.000	0.000	0.000
229	A	249	ASN	0	-0.003	-0.011	33.988	0.123	0.123	0.000	0.000	0.000	0.000
230	A	250	PRO	0	0.062	0.026	31.958	-0.083	-0.083	0.000	0.000	0.000	0.000
231	A	251	SER	0	-0.010	-0.018	32.725	-0.230	-0.230	0.000	0.000	0.000	0.000
232	A	252	THR	0	-0.016	-0.006	34.420	0.075	0.075	0.000	0.000	0.000	0.000
233	A	253	ASP	-1	-0.743	-0.863	28.285	-11.587	-11.587	0.000	0.000	0.000	0.000
234	A	254	VAL	0	0.038	0.009	30.002	-0.224	-0.224	0.000	0.000	0.000	0.000
235	A	255	ALA	0	-0.032	-0.011	31.277	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	256	ARG	1	0.964	0.983	29.931	10.315	10.315	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.001	-0.032	23.761	-0.162	-0.162	0.000	0.000	0.000	0.000
238	A	258	ARG	1	0.802	0.876	28.192	9.551	9.551	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.030	-0.004	30.760	0.095	0.095	0.000	0.000	0.000	0.000
240	A	260	GLY	0	-0.015	0.003	27.146	0.014	0.014	0.000	0.000	0.000	0.000
241	A	261	ASP	-1	-0.929	-0.958	26.473	-10.911	-10.911	0.000	0.000	0.000	0.000
242	A	262	LEU	0	-0.099	-0.060	24.590	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	263	ASP	-1	-0.772	-0.879	20.149	-14.920	-14.920	0.000	0.000	0.000	0.000
244	A	264	MET	0	-0.015	-0.009	17.204	-0.659	-0.659	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.020	0.004	22.160	0.203	0.203	0.000	0.000	0.000	0.000
246	A	266	SER	0	0.038	0.023	23.689	-0.589	-0.589	0.000	0.000	0.000	0.000
247	A	267	TYR	0	-0.016	0.003	24.426	0.153	0.153	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.029	0.000	26.113	0.378	0.378	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.011	0.012	27.596	0.027	0.027	0.000	0.000	0.000	0.000
250	A	270	PRO	0	0.018	0.011	31.270	0.227	0.227	0.000	0.000	0.000	0.000
251	A	271	PRO	0	0.010	0.016	34.967	-0.099	-0.099	0.000	0.000	0.000	0.000
252	A	272	GLU	-1	-0.811	-0.905	36.549	-8.245	-8.245	0.000	0.000	0.000	0.000
253	A	273	GLN	0	-0.015	-0.014	35.034	-0.086	-0.086	0.000	0.000	0.000	0.000
254	A	274	PHE	0	0.029	0.037	29.178	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	275	ALA	0	0.027	0.003	32.728	-0.232	-0.232	0.000	0.000	0.000	0.000
256	A	276	LYS	1	0.827	0.890	34.671	8.336	8.336	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.031	0.009	30.430	-0.091	-0.091	0.000	0.000	0.000	0.000
258	A	278	LYS	1	0.942	0.970	29.296	9.620	9.620	0.000	0.000	0.000	0.000
259	A	279	LYS	1	0.913	0.973	30.677	8.277	8.277	0.000	0.000	0.000	0.000
260	A	280	GLU	-1	-0.811	-0.884	32.399	-8.903	-8.903	0.000	0.000	0.000	0.000
261	A	281	LEU	0	-0.007	0.015	27.539	0.025	0.025	0.000	0.000	0.000	0.000
262	A	282	LEU	0	-0.003	-0.005	26.949	-0.262	-0.262	0.000	0.000	0.000	0.000
263	A	283	GLY	0	0.018	0.010	23.204	-0.314	-0.314	0.000	0.000	0.000	0.000
264	A	284	GLU	-1	-0.809	-0.873	21.864	-13.109	-13.109	0.000	0.000	0.000	0.000
265	A	285	VAL	0	-0.073	-0.037	23.509	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	286	TYR	0	0.009	0.015	16.746	0.100	0.100	0.000	0.000	0.000	0.000
267	A	287	VAL	0	-0.041	-0.048	22.989	0.517	0.517	0.000	0.000	0.000	0.000
268	A	288	THR	0	0.028	0.036	20.292	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	289	ARG	1	0.820	0.902	22.668	10.652	10.652	0.000	0.000	0.000	0.000
270	A	290	THR	0	0.022	0.007	22.649	-0.090	-0.090	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.030	0.000	23.417	0.528	0.528	0.000	0.000	0.000	0.000
272	A	292	GLY	0	0.062	0.040	26.291	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	293	THR	0	-0.064	-0.054	28.867	0.092	0.092	0.000	0.000	0.000	0.000
274	A	294	TYR	0	0.018	0.019	32.701	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	295	SER	0	-0.029	-0.038	35.038	0.173	0.173	0.000	0.000	0.000	0.000
276	A	296	TYR	0	0.011	0.009	38.540	-0.065	-0.065	0.000	0.000	0.000	0.000
277	A	297	GLU	-1	-0.712	-0.813	39.618	-7.754	-7.754	0.000	0.000	0.000	0.000
278	A	298	LEU	0	0.003	0.001	42.117	0.115	0.115	0.000	0.000	0.000	0.000
279	A	299	ASN	0	-0.005	0.002	45.513	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	300	ASN	0	-0.034	-0.045	45.709	0.235	0.235	0.000	0.000	0.000	0.000
281	A	301	LYS	1	0.931	0.972	48.433	6.487	6.487	0.000	0.000	0.000	0.000
282	A	302	LYS	1	0.855	0.936	50.515	6.208	6.208	0.000	0.000	0.000	0.000
283	A	303	ALA	0	0.024	0.039	52.388	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	304	PRO	0	-0.044	-0.029	54.119	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	305	PHE	0	0.032	-0.015	49.916	0.013	0.013	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.809	-0.896	51.043	-5.766	-5.766	0.000	0.000	0.000	0.000
287	A	307	ASN	0	0.003	0.000	53.153	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	308	VAL	0	0.059	0.027	51.346	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	309	ASN	0	0.027	0.011	52.892	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	310	ILE	0	-0.006	0.007	53.007	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	311	ARG	1	0.800	0.896	48.033	6.178	6.178	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.951	0.993	49.427	5.626	5.626	0.000	0.000	0.000	0.000
293	A	313	ALA	0	0.021	0.015	51.210	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	314	LEU	0	-0.007	0.014	48.566	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	315	ASN	0	0.000	-0.020	45.376	-0.218	-0.218	0.000	0.000	0.000	0.000
296	A	316	LEU	0	-0.008	0.016	47.758	-0.102	-0.102	0.000	0.000	0.000	0.000
297	A	317	SER	0	0.001	-0.016	50.080	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	318	LEU	0	-0.015	0.017	43.386	0.000	0.000	0.000	0.000	0.000	0.000
299	A	319	ASP	-1	-0.820	-0.936	45.643	-6.803	-6.803	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.784	0.873	40.841	6.994	6.994	0.000	0.000	0.000	0.000
301	A	321	ASN	0	-0.015	-0.014	41.181	-0.119	-0.119	0.000	0.000	0.000	0.000
302	A	322	VAL	0	-0.020	-0.004	42.340	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	323	ILE	0	0.021	0.004	38.714	-0.097	-0.097	0.000	0.000	0.000	0.000
304	A	324	THR	0	-0.002	-0.039	36.711	-0.111	-0.111	0.000	0.000	0.000	0.000
305	A	325	ASP	-1	-0.829	-0.883	37.714	-7.896	-7.896	0.000	0.000	0.000	0.000
306	A	326	LYS	1	0.840	0.925	40.135	7.026	7.026	0.000	0.000	0.000	0.000
307	A	327	VAL	0	-0.043	-0.005	39.824	0.029	0.029	0.000	0.000	0.000	0.000
308	A	328	LEU	0	-0.030	-0.010	34.907	-0.127	-0.127	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.008	-0.001	36.121	-0.116	-0.116	0.000	0.000	0.000	0.000
310	A	330	GLN	0	-0.055	-0.047	31.030	-0.178	-0.178	0.000	0.000	0.000	0.000
311	A	331	GLY	0	0.016	0.011	30.831	-0.317	-0.317	0.000	0.000	0.000	0.000
312	A	332	GLN	0	0.000	0.006	31.634	0.008	0.008	0.000	0.000	0.000	0.000
313	A	333	THR	0	0.036	0.021	32.531	0.104	0.104	0.000	0.000	0.000	0.000
314	A	334	PRO	0	-0.021	-0.009	34.899	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	335	THR	0	-0.034	-0.002	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	336	TYR	0	-0.028	-0.031	38.520	0.152	0.152	0.000	0.000	0.000	0.000
317	A	337	VAL	0	-0.016	0.001	37.121	0.190	0.190	0.000	0.000	0.000	0.000
318	A	338	PHE	0	-0.009	-0.003	34.409	-0.158	-0.158	0.000	0.000	0.000	0.000
319	A	339	THR	0	0.002	-0.009	32.402	-0.341	-0.341	0.000	0.000	0.000	0.000
320	A	340	PRO	0	-0.039	-0.009	29.619	0.184	0.184	0.000	0.000	0.000	0.000
321	A	341	THR	0	-0.014	-0.013	31.505	-0.223	-0.223	0.000	0.000	0.000	0.000
322	A	342	TYR	0	-0.065	-0.048	26.846	0.205	0.205	0.000	0.000	0.000	0.000
323	A	343	ILE	0	-0.012	0.017	26.533	-0.403	-0.403	0.000	0.000	0.000	0.000
324	A	344	GLU	-1	-0.900	-0.945	24.697	-11.091	-11.091	0.000	0.000	0.000	0.000
325	A	345	GLU	-1	-0.780	-0.878	27.794	-9.472	-9.472	0.000	0.000	0.000	0.000
326	A	346	GLY	0	0.050	0.013	30.981	0.290	0.290	0.000	0.000	0.000	0.000
327	A	347	HIS	0	-0.035	-0.012	32.497	0.043	0.043	0.000	0.000	0.000	0.000
328	A	348	LEU	0	-0.029	-0.013	34.116	0.230	0.230	0.000	0.000	0.000	0.000
329	A	349	ILE	0	0.001	0.014	34.770	0.281	0.281	0.000	0.000	0.000	0.000
330	A	350	GLN	0	-0.054	-0.032	38.191	0.056	0.056	0.000	0.000	0.000	0.000
331	A	351	GLN	0	0.062	0.028	37.625	0.200	0.200	0.000	0.000	0.000	0.000
332	A	352	PRO	0	0.058	0.030	41.905	0.170	0.170	0.000	0.000	0.000	0.000
333	A	353	ALA	0	0.005	0.009	45.471	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	354	TYR	0	0.102	0.048	45.413	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.080	-0.056	44.147	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	356	LYS	1	0.859	0.928	43.583	6.810	6.810	0.000	0.000	0.000	0.000
337	A	357	GLU	-1	-0.909	-0.939	48.264	-5.817	-5.817	0.000	0.000	0.000	0.000
338	A	358	PRO	0	-0.009	-0.016	50.627	-0.097	-0.097	0.000	0.000	0.000	0.000
339	A	359	MET	0	0.014	0.006	49.532	0.028	0.028	0.000	0.000	0.000	0.000
340	A	360	ALA	0	-0.037	-0.016	52.465	0.053	0.053	0.000	0.000	0.000	0.000
341	A	361	GLN	0	0.009	0.008	55.360	0.068	0.068	0.000	0.000	0.000	0.000
342	A	362	ARG	1	0.906	0.953	46.835	6.456	6.456	0.000	0.000	0.000	0.000
343	A	363	ASN	0	0.012	-0.011	53.370	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	364	GLU	-1	-0.900	-0.930	55.676	-4.989	-4.989	0.000	0.000	0.000	0.000
345	A	365	GLU	-1	-0.893	-0.951	55.495	-5.527	-5.527	0.000	0.000	0.000	0.000
346	A	366	ALA	0	-0.020	-0.018	54.165	0.022	0.022	0.000	0.000	0.000	0.000
347	A	367	ILE	0	-0.063	-0.026	56.163	0.019	0.019	0.000	0.000	0.000	0.000
348	A	368	LYS	1	0.906	0.957	59.500	5.027	5.027	0.000	0.000	0.000	0.000
349	A	369	LEU	0	0.027	0.015	55.469	0.026	0.026	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.064	-0.029	55.925	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	371	GLU	-1	-0.941	-0.978	59.713	-4.849	-4.849	0.000	0.000	0.000	0.000
352	A	372	GLU	-1	-0.955	-0.986	61.686	-5.003	-5.003	0.000	0.000	0.000	0.000
353	A	373	ALA	0	-0.064	-0.026	59.950	0.018	0.018	0.000	0.000	0.000	0.000
354	A	374	GLY	0	-0.002	0.008	61.912	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	375	TYR	0	-0.042	-0.020	58.591	0.003	0.003	0.000	0.000	0.000	0.000
356	A	376	SER	0	0.023	-0.013	62.530	0.063	0.063	0.000	0.000	0.000	0.000
357	A	377	LYS	1	0.940	0.958	62.886	4.947	4.947	0.000	0.000	0.000	0.000
358	A	378	ALA	0	-0.035	-0.005	63.983	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	379	ASN	0	-0.051	-0.019	63.606	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	380	PRO	0	0.013	0.024	58.849	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	381	LEU	0	0.032	0.005	53.914	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	382	LYS	1	0.846	0.923	55.627	5.300	5.300	0.000	0.000	0.000	0.000
363	A	383	PHE	0	0.027	0.006	48.366	0.007	0.007	0.000	0.000	0.000	0.000
364	A	384	SER	0	-0.021	-0.012	49.087	0.021	0.021	0.000	0.000	0.000	0.000
365	A	385	ILE	0	-0.021	-0.012	43.695	-0.059	-0.059	0.000	0.000	0.000	0.000
366	A	386	LEU	0	0.037	0.028	41.999	-0.026	-0.026	0.000	0.000	0.000	0.000
367	A	387	TYR	0	-0.062	-0.042	39.518	-0.170	-0.170	0.000	0.000	0.000	0.000
368	A	388	ASN	0	0.083	0.055	34.353	0.141	0.141	0.000	0.000	0.000	0.000
369	A	389	THR	0	0.010	0.001	38.014	0.087	0.087	0.000	0.000	0.000	0.000
370	A	390	ASN	0	0.083	0.038	33.411	-0.124	-0.124	0.000	0.000	0.000	0.000
371	A	391	GLU	-1	-0.821	-0.903	37.150	-7.353	-7.353	0.000	0.000	0.000	0.000
372	A	392	ASN	0	-0.031	-0.027	33.953	0.342	0.342	0.000	0.000	0.000	0.000
373	A	393	HIS	0	-0.016	-0.007	34.030	0.017	0.017	0.000	0.000	0.000	0.000
374	A	394	LYS	1	0.870	0.940	38.529	7.433	7.433	0.000	0.000	0.000	0.000
375	A	395	LYS	1	0.827	0.904	38.553	8.280	8.280	0.000	0.000	0.000	0.000
376	A	396	VAL	0	0.009	0.002	38.162	0.168	0.168	0.000	0.000	0.000	0.000
377	A	397	ALA	0	0.037	0.024	41.482	0.157	0.157	0.000	0.000	0.000	0.000
378	A	398	ILE	0	-0.029	-0.016	43.925	0.199	0.199	0.000	0.000	0.000	0.000
379	A	399	ALA	0	-0.007	-0.001	44.124	0.174	0.174	0.000	0.000	0.000	0.000
380	A	400	ALA	0	0.025	0.012	44.509	0.135	0.135	0.000	0.000	0.000	0.000
381	A	401	ALA	0	0.027	0.014	46.504	0.145	0.145	0.000	0.000	0.000	0.000
382	A	402	SER	0	-0.073	-0.029	49.322	0.208	0.208	0.000	0.000	0.000	0.000
383	A	403	MET	0	-0.018	0.000	45.117	0.146	0.146	0.000	0.000	0.000	0.000
384	A	404	TRP	0	0.039	0.005	45.658	0.085	0.085	0.000	0.000	0.000	0.000
385	A	405	LYS	1	0.904	0.975	51.891	5.789	5.789	0.000	0.000	0.000	0.000
386	A	406	ALA	0	-0.022	-0.014	53.868	0.131	0.131	0.000	0.000	0.000	0.000
387	A	407	ASN	0	-0.045	-0.032	50.871	0.179	0.179	0.000	0.000	0.000	0.000
388	A	408	THR	0	-0.005	-0.022	54.719	0.116	0.116	0.000	0.000	0.000	0.000
389	A	409	LYS	1	0.930	0.965	57.293	5.312	5.312	0.000	0.000	0.000	0.000
390	A	410	GLY	0	-0.039	-0.026	58.525	0.108	0.108	0.000	0.000	0.000	0.000
391	A	411	LEU	0	0.021	0.018	59.244	0.049	0.049	0.000	0.000	0.000	0.000
392	A	412	ILE	0	0.004	0.017	52.983	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	413	ASP	-1	-0.900	-0.953	55.700	-5.555	-5.555	0.000	0.000	0.000	0.000
394	A	414	VAL	0	-0.001	0.019	49.264	0.004	0.004	0.000	0.000	0.000	0.000
395	A	415	LYS	1	0.961	0.976	51.274	5.892	5.892	0.000	0.000	0.000	0.000
396	A	416	LEU	0	-0.046	-0.023	45.290	-0.094	-0.094	0.000	0.000	0.000	0.000
397	A	417	GLU	-1	-0.885	-0.925	46.021	-6.633	-6.633	0.000	0.000	0.000	0.000
398	A	418	ASN	0	-0.080	-0.038	41.704	0.023	0.023	0.000	0.000	0.000	0.000
399	A	419	GLN	0	0.019	-0.009	41.594	-0.027	-0.027	0.000	0.000	0.000	0.000
400	A	420	GLU	-1	-0.878	-0.949	37.472	-8.558	-8.558	0.000	0.000	0.000	0.000
401	A	421	TRP	0	-0.066	-0.050	30.928	0.232	0.232	0.000	0.000	0.000	0.000
402	A	422	LYS	1	0.926	0.975	34.431	9.169	9.169	0.000	0.000	0.000	0.000
403	A	423	THR	0	0.049	0.024	37.054	0.023	0.023	0.000	0.000	0.000	0.000
404	A	424	TYR	0	-0.027	-0.035	35.301	0.098	0.098	0.000	0.000	0.000	0.000
405	A	425	ILE	0	0.003	0.019	34.098	0.151	0.151	0.000	0.000	0.000	0.000
406	A	426	ASP	-1	-0.873	-0.939	37.779	-7.946	-7.946	0.000	0.000	0.000	0.000
407	A	427	SER	0	-0.084	-0.064	40.589	0.254	0.254	0.000	0.000	0.000	0.000
408	A	428	ARG	1	0.837	0.911	35.821	8.411	8.411	0.000	0.000	0.000	0.000
409	A	429	ARG	1	0.782	0.848	36.156	8.507	8.507	0.000	0.000	0.000	0.000
410	A	430	ALA	0	-0.049	-0.021	41.113	0.119	0.119	0.000	0.000	0.000	0.000
411	A	431	GLY	0	0.001	0.006	44.201	0.184	0.184	0.000	0.000	0.000	0.000
412	A	432	ARG	1	0.860	0.935	44.331	7.144	7.144	0.000	0.000	0.000	0.000
413	A	433	TYR	0	-0.015	-0.040	43.819	-0.049	-0.049	0.000	0.000	0.000	0.000
414	A	434	ASP	-1	-0.841	-0.891	47.072	-6.089	-6.089	0.000	0.000	0.000	0.000
415	A	435	VAL	0	0.012	-0.002	44.853	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	436	ALA	0	0.020	0.015	41.357	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	437	ARG	1	0.856	0.939	33.802	8.786	8.786	0.000	0.000	0.000	0.000
418	A	438	ALA	0	0.009	0.018	36.520	-0.100	-0.100	0.000	0.000	0.000	0.000
419	A	439	GLY	0	-0.039	-0.027	32.748	0.055	0.055	0.000	0.000	0.000	0.000
420	A	440	TRP	0	-0.002	0.001	30.801	0.015	0.015	0.000	0.000	0.000	0.000
421	A	441	HIS	0	0.047	0.003	25.586	0.015	0.015	0.000	0.000	0.000	0.000
422	A	442	ALA	0	-0.015	-0.006	24.633	0.110	0.110	0.000	0.000	0.000	0.000
423	A	443	ASP	-1	-0.776	-0.855	24.108	-11.409	-11.409	0.000	0.000	0.000	0.000
424	A	444	TYR	0	-0.006	-0.041	22.620	-0.529	-0.529	0.000	0.000	0.000	0.000
425	A	445	ASN	0	0.016	0.007	19.774	0.641	0.641	0.000	0.000	0.000	0.000
426	A	446	GLN	0	0.048	0.025	23.783	0.048	0.048	0.000	0.000	0.000	0.000
427	A	447	ALA	0	0.041	0.011	27.175	0.078	0.078	0.000	0.000	0.000	0.000
428	A	448	THR	0	-0.026	-0.011	30.412	0.124	0.124	0.000	0.000	0.000	0.000
429	A	449	THR	0	-0.014	0.025	27.216	0.098	0.098	0.000	0.000	0.000	0.000
430	A	450	PHE	0	0.001	-0.001	28.583	0.057	0.057	0.000	0.000	0.000	0.000
431	A	451	GLY	0	0.047	0.013	32.647	0.215	0.215	0.000	0.000	0.000	0.000
432	A	452	ASN	0	0.054	0.008	32.218	0.488	0.488	0.000	0.000	0.000	0.000
433	A	453	TYR	0	-0.059	-0.024	33.970	0.073	0.073	0.000	0.000	0.000	0.000
434	A	454	PHE	0	-0.011	-0.030	35.853	0.181	0.181	0.000	0.000	0.000	0.000
435	A	455	LEU	0	0.032	0.037	37.255	0.213	0.213	0.000	0.000	0.000	0.000
436	A	456	SER	0	-0.045	-0.071	40.563	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	457	ASN	0	-0.088	-0.041	40.612	0.056	0.056	0.000	0.000	0.000	0.000
438	A	458	SER	0	-0.005	0.026	37.113	-0.148	-0.148	0.000	0.000	0.000	0.000
439	A	459	SER	0	-0.025	-0.019	35.641	0.119	0.119	0.000	0.000	0.000	0.000
440	A	460	ASN	0	0.043	0.031	32.591	-0.056	-0.056	0.000	0.000	0.000	0.000
441	A	461	ASN	0	0.004	0.010	36.407	0.064	0.064	0.000	0.000	0.000	0.000
442	A	462	THR	0	-0.007	-0.048	38.637	0.179	0.179	0.000	0.000	0.000	0.000
443	A	463	ALA	0	-0.017	0.025	41.040	0.193	0.193	0.000	0.000	0.000	0.000
444	A	464	LYS	1	0.851	0.930	43.015	7.348	7.348	0.000	0.000	0.000	0.000
445	A	465	TYR	0	-0.041	-0.035	42.960	0.141	0.141	0.000	0.000	0.000	0.000
446	A	466	ALA	0	0.031	0.003	44.623	-0.109	-0.109	0.000	0.000	0.000	0.000
447	A	467	ASN	0	0.010	0.000	46.099	0.195	0.195	0.000	0.000	0.000	0.000
448	A	468	PRO	0	0.054	0.024	46.307	-0.125	-0.125	0.000	0.000	0.000	0.000
449	A	469	GLU	-1	-0.837	-0.903	47.470	-6.183	-6.183	0.000	0.000	0.000	0.000
450	A	470	TYR	0	-0.048	-0.030	38.126	-0.062	-0.062	0.000	0.000	0.000	0.000
451	A	471	ASP	-1	-0.769	-0.863	42.400	-7.182	-7.182	0.000	0.000	0.000	0.000
452	A	472	LYS	1	0.781	0.872	42.602	6.148	6.148	0.000	0.000	0.000	0.000
453	A	473	ALA	0	-0.001	0.009	42.752	-0.073	-0.073	0.000	0.000	0.000	0.000
454	A	474	MET	0	0.019	0.016	35.432	-0.159	-0.159	0.000	0.000	0.000	0.000
455	A	475	ALA	0	-0.025	0.001	38.614	-0.191	-0.191	0.000	0.000	0.000	0.000
456	A	476	GLU	-1	-0.843	-0.907	40.147	-6.850	-6.850	0.000	0.000	0.000	0.000
457	A	477	SER	0	-0.057	-0.033	35.986	-0.120	-0.120	0.000	0.000	0.000	0.000
458	A	478	TYR	0	-0.007	-0.009	33.251	-0.237	-0.237	0.000	0.000	0.000	0.000
459	A	479	ALA	0	-0.019	-0.006	37.245	0.011	0.011	0.000	0.000	0.000	0.000
460	A	480	ALA	0	-0.042	-0.004	37.103	0.106	0.106	0.000	0.000	0.000	0.000
461	A	481	THR	0	0.011	-0.005	36.265	-0.122	-0.122	0.000	0.000	0.000	0.000
462	A	482	ASP	-1	-0.910	-0.952	33.583	-8.276	-8.276	0.000	0.000	0.000	0.000
463	A	483	ALA	0	0.055	0.012	30.943	0.069	0.069	0.000	0.000	0.000	0.000
464	A	484	GLU	-1	-0.827	-0.901	32.955	-7.934	-7.934	0.000	0.000	0.000	0.000
465	A	485	GLY	0	-0.018	-0.023	36.263	0.184	0.184	0.000	0.000	0.000	0.000
466	A	486	ARG	1	0.840	0.893	30.511	9.327	9.327	0.000	0.000	0.000	0.000
467	A	487	ALA	0	0.039	0.021	34.487	0.087	0.087	0.000	0.000	0.000	0.000
468	A	488	LYS	1	0.791	0.897	36.021	7.577	7.577	0.000	0.000	0.000	0.000
469	A	489	ALA	0	0.011	0.025	38.444	0.144	0.144	0.000	0.000	0.000	0.000
470	A	490	TYR	0	0.049	0.008	32.901	0.004	0.004	0.000	0.000	0.000	0.000
471	A	491	ALA	0	-0.029	-0.008	37.777	0.070	0.070	0.000	0.000	0.000	0.000
472	A	492	LYS	1	0.820	0.889	39.876	6.795	6.795	0.000	0.000	0.000	0.000
473	A	493	ALA	0	0.035	0.018	39.607	0.147	0.147	0.000	0.000	0.000	0.000
474	A	494	GLU	-1	-0.767	-0.877	37.492	-7.913	-7.913	0.000	0.000	0.000	0.000
475	A	495	GLU	-1	-0.950	-0.980	40.912	-6.303	-6.303	0.000	0.000	0.000	0.000
476	A	496	ILE	0	0.022	0.009	44.360	0.129	0.129	0.000	0.000	0.000	0.000
477	A	497	LEU	0	0.002	0.012	40.261	0.127	0.127	0.000	0.000	0.000	0.000
478	A	498	GLY	0	-0.011	-0.010	44.236	0.043	0.043	0.000	0.000	0.000	0.000
479	A	499	LYS	1	0.819	0.922	45.399	6.338	6.338	0.000	0.000	0.000	0.000
480	A	500	ASP	-1	-0.775	-0.845	47.085	-6.249	-6.249	0.000	0.000	0.000	0.000
481	A	501	TYR	0	-0.012	-0.018	46.567	0.094	0.094	0.000	0.000	0.000	0.000
482	A	502	GLY	0	0.050	0.036	44.802	0.016	0.016	0.000	0.000	0.000	0.000
483	A	503	ILE	0	-0.007	0.000	39.100	-0.039	-0.039	0.000	0.000	0.000	0.000
484	A	504	VAL	0	0.013	0.019	43.030	0.121	0.121	0.000	0.000	0.000	0.000
485	A	505	PRO	0	0.001	0.022	38.558	-0.154	-0.154	0.000	0.000	0.000	0.000
486	A	506	ILE	0	-0.024	-0.005	38.291	0.187	0.187	0.000	0.000	0.000	0.000
487	A	507	PHE	0	0.038	-0.010	32.726	0.067	0.067	0.000	0.000	0.000	0.000
488	A	508	ASN	0	0.002	0.007	31.171	0.030	0.030	0.000	0.000	0.000	0.000
489	A	509	TYR	0	0.018	-0.015	28.304	0.240	0.240	0.000	0.000	0.000	0.000
490	A	510	VAL	0	-0.041	-0.001	27.174	-0.089	-0.089	0.000	0.000	0.000	0.000
491	A	511	ASN	0	0.018	0.008	23.619	0.756	0.756	0.000	0.000	0.000	0.000
492	A	512	PRO	0	-0.068	-0.035	24.530	-0.437	-0.437	0.000	0.000	0.000	0.000
493	A	513	ARG	1	0.842	0.905	21.198	14.049	14.049	0.000	0.000	0.000	0.000
494	A	514	LEU	0	-0.057	-0.024	24.684	0.222	0.222	0.000	0.000	0.000	0.000
495	A	515	VAL	0	0.003	-0.005	18.103	-0.183	-0.183	0.000	0.000	0.000	0.000
496	A	516	LYS	1	0.893	0.971	20.207	12.794	12.794	0.000	0.000	0.000	0.000
497	A	517	PRO	0	0.018	0.011	19.239	-0.895	-0.895	0.000	0.000	0.000	0.000
498	A	518	TYR	0	0.014	-0.022	16.939	-0.557	-0.557	0.000	0.000	0.000	0.000
499	A	519	VAL	0	-0.006	0.001	15.255	-1.453	-1.453	0.000	0.000	0.000	0.000
500	A	520	LYS	1	0.857	0.941	11.524	20.382	20.382	0.000	0.000	0.000	0.000
501	A	521	GLY	0	0.077	0.035	10.021	-0.808	-0.808	0.000	0.000	0.000	0.000
502	A	522	TYR	0	-0.051	-0.061	10.870	0.460	0.460	0.000	0.000	0.000	0.000
503	A	523	SER	0	-0.007	-0.032	13.446	0.698	0.698	0.000	0.000	0.000	0.000
504	A	524	GLY	0	-0.022	0.001	15.172	0.592	0.592	0.000	0.000	0.000	0.000
505	A	525	LYS	1	0.906	0.933	16.176	16.694	16.694	0.000	0.000	0.000	0.000
506	A	526	ASP	-1	-0.781	-0.875	15.869	-15.880	-15.880	0.000	0.000	0.000	0.000
507	A	527	PRO	0	-0.014	-0.014	17.594	0.597	0.597	0.000	0.000	0.000	0.000
508	A	528	GLN	0	-0.005	-0.001	19.624	0.465	0.465	0.000	0.000	0.000	0.000
509	A	529	ASP	-1	-0.804	-0.862	19.097	-13.892	-13.892	0.000	0.000	0.000	0.000
510	A	530	HIS	0	0.039	0.020	16.436	0.104	0.104	0.000	0.000	0.000	0.000
511	A	531	ILE	0	-0.035	-0.030	15.695	-0.767	-0.767	0.000	0.000	0.000	0.000
512	A	532	TYR	0	0.017	0.024	12.404	0.213	0.213	0.000	0.000	0.000	0.000
513	A	533	LEU	0	0.008	-0.010	12.660	-1.480	-1.480	0.000	0.000	0.000	0.000
514	A	534	ARG	1	0.855	0.921	8.977	24.617	24.617	0.000	0.000	0.000	0.000
515	A	535	ASN	0	-0.041	-0.017	8.050	-5.986	-5.986	0.000	0.000	0.000	0.000
516	A	536	LEU	0	-0.050	-0.017	9.133	-0.387	-0.387	0.000	0.000	0.000	0.000
517	A	537	TYR	0	0.039	-0.001	8.061	-2.016	-2.016	0.000	0.000	0.000	0.000
518	A	538	ILE	0	-0.018	-0.002	10.659	1.764	1.764	0.000	0.000	0.000	0.000
519	A	539	ILE	0	-0.017	-0.013	11.449	-1.661	-1.661	0.000	0.000	0.000	0.000
520	A	540	LYS	1	0.888	0.934	13.676	18.698	18.698	0.000	0.000	0.000	0.000
521	A	541	HIS	-1	-0.937	-0.961	16.362	-15.538	-15.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:VAL)