FMO DATABASE

FMODB ID: N67YQ

Calculation Name: 2GI3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol | acetate ion

Ligand 3-letter code: MPD | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GI3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0Z9

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	452
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8590800.762985
FMO2-HF: Nuclear repulsion	8416773.002435
FMO2-HF: Total energy	-174027.76055
FMO2-MP2: Total energy	-174537.087935

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-93.075	-90.317	0.086	-1.249	-1.593	-0.008

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.898

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	2	ILE	0	0.020	0.025	3.580	7.220	8.931	-0.006	-0.768	-0.937	-0.004
4	A	3	ASP	-1	-0.836	-0.944	4.624	-41.656	-41.596	-0.001	-0.009	-0.049	0.000
14	A	13	GLU	-1	-0.870	-0.910	4.315	-48.797	-48.660	-0.001	-0.010	-0.125	0.000
15	A	14	CYS	0	0.013	0.011	5.085	-5.429	-5.487	-0.001	-0.004	0.063	0.000
17	A	16	LYS	1	0.850	0.927	2.758	48.876	49.710	0.096	-0.338	-0.592	-0.004
18	A	17	LEU	0	-0.011	0.020	4.146	-9.901	-9.827	-0.001	-0.120	0.047	0.000
5	A	4	LEU	0	-0.042	-0.026	5.271	3.568	3.568	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.783	-0.875	8.099	-19.646	-19.646	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.038	0.033	10.183	-0.328	-0.328	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.730	0.834	11.432	20.151	20.151	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.835	0.900	9.657	22.055	22.055	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.007	0.024	6.079	-0.623	-0.623	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.031	-0.003	7.926	3.420	3.420	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.012	-0.018	9.036	-2.204	-2.204	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.818	-0.884	8.535	-28.162	-28.162	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.095	-0.050	7.733	1.251	1.251	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.064	-0.055	6.117	2.956	2.956	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.848	-0.914	8.527	-19.281	-19.281	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.788	-0.885	11.214	-26.322	-26.322	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.849	-0.917	7.992	-30.227	-30.227	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.829	0.905	9.831	28.453	28.453	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.868	-0.930	11.136	-17.639	-17.639	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.880	0.938	12.294	25.787	25.787	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.007	0.016	9.795	1.305	1.305	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.015	-0.015	13.952	1.006	1.006	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.009	-0.002	17.674	0.916	0.916	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.036	0.012	12.803	0.918	0.918	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.023	0.001	16.465	0.562	0.562	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.032	0.007	17.605	0.776	0.776	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.950	-0.982	19.329	-14.842	-14.842	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.039	-0.017	17.084	0.326	0.326	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.008	-0.006	19.629	0.552	0.552	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.914	0.946	22.545	13.853	13.853	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.906	0.965	17.772	16.857	16.857	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.026	0.015	19.626	0.364	0.364	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.770	-0.897	23.909	-11.425	-11.425	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.065	-0.030	26.134	0.473	0.473	0.000	0.000	0.000	0.000
40	A	39	HIS	0	-0.030	-0.015	26.481	0.655	0.655	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.007	-0.010	23.948	0.257	0.257	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.867	0.958	27.307	10.333	10.333	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.026	0.033	25.302	0.321	0.321	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.032	-0.018	22.017	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.033	-0.004	27.991	0.330	0.330	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.042	-0.030	29.514	0.223	0.223	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.033	0.010	25.231	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.876	0.933	21.783	14.619	14.619	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.843	-0.910	26.443	-11.333	-11.333	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.055	-0.039	21.848	-0.799	-0.799	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.012	0.002	24.670	0.174	0.174	0.000	0.000	0.000	0.000
52	A	51	SER	0	0.006	-0.004	22.879	-0.904	-0.904	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.017	0.015	16.832	0.163	0.163	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.853	-0.916	20.280	-13.015	-13.015	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.789	0.869	16.547	18.023	18.023	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.845	0.910	18.824	13.084	13.084	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.096	0.053	19.247	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.934	0.963	13.625	20.228	20.228	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.025	-0.008	13.648	-2.053	-2.053	0.000	0.000	0.000	0.000
60	A	59	TRP	0	0.006	0.021	13.195	-0.172	-0.172	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.041	0.014	14.366	-1.692	-1.692	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.017	0.005	11.610	-0.464	-0.464	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.016	0.009	13.511	1.429	1.429	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.013	-0.007	16.391	-0.493	-0.493	0.000	0.000	0.000	0.000
65	A	64	ALA	0	0.021	0.016	19.069	0.647	0.647	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.006	-0.011	22.386	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.862	0.947	25.662	10.368	10.368	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.719	-0.841	28.567	-9.694	-9.694	0.000	0.000	0.000	0.000
69	A	68	ASN	0	0.023	-0.007	31.488	0.061	0.061	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.057	-0.013	28.320	0.191	0.191	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.020	-0.010	31.451	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.010	-0.010	28.319	-0.404	-0.404	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.038	-0.015	30.733	0.273	0.273	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.035	-0.023	30.150	-0.388	-0.388	0.000	0.000	0.000	0.000
75	A	74	MET	0	-0.045	-0.008	26.111	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.904	0.958	31.917	9.168	9.168	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.072	-0.038	33.136	-0.390	-0.390	0.000	0.000	0.000	0.000
78	A	77	THR	0	0.006	-0.029	34.658	0.305	0.305	0.000	0.000	0.000	0.000
79	A	78	CYS	0	-0.021	-0.002	35.391	0.254	0.254	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.007	0.000	34.749	0.106	0.106	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.006	-0.032	36.469	0.216	0.216	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.820	0.875	40.037	7.762	7.762	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.022	-0.001	42.448	0.023	0.023	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.009	0.003	39.453	0.061	0.061	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.831	-0.904	39.210	-7.977	-7.977	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.057	-0.026	38.634	-0.355	-0.355	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.009	0.013	38.384	0.063	0.063	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.831	-0.926	35.380	-9.500	-9.500	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.022	-0.017	34.682	0.198	0.198	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.031	-0.018	36.286	0.127	0.127	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.033	0.000	35.020	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.734	-0.831	29.533	-11.168	-11.168	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.041	0.021	30.336	0.216	0.216	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.058	-0.049	30.144	-0.348	-0.348	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.015	0.006	26.728	-0.307	-0.307	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.016	0.011	25.782	-0.603	-0.603	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.828	0.927	25.837	9.467	9.467	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.961	0.992	25.153	11.133	11.133	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.018	-0.005	19.224	-0.633	-0.633	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.853	0.909	21.280	11.048	11.048	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.946	-0.977	22.597	-11.965	-11.965	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.024	-0.011	19.438	-0.366	-0.366	0.000	0.000	0.000	0.000
103	A	102	GLY	0	0.012	0.003	18.406	-1.125	-1.125	0.000	0.000	0.000	0.000
104	A	103	PHE	0	-0.035	-0.020	15.035	-0.757	-0.757	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.019	-0.008	18.084	1.082	1.082	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.014	-0.001	19.802	-0.341	-0.341	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.013	-0.007	19.278	0.452	0.452	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.040	0.009	22.369	0.448	0.448	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.773	0.903	25.163	10.204	10.204	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.011	0.000	25.559	0.120	0.120	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.019	0.000	27.654	0.549	0.549	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.036	-0.021	30.072	-0.316	-0.316	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.752	-0.887	32.835	-8.759	-8.759	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.810	-0.887	36.312	-7.749	-7.749	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.031	-0.028	38.544	0.090	0.090	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.035	-0.003	35.211	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	116	MET	0	-0.016	0.002	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.036	-0.033	37.702	0.239	0.239	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.010	0.001	35.311	-0.194	-0.194	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.062	-0.060	34.279	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.016	-0.039	31.159	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.830	-0.900	34.162	-8.319	-8.319	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.824	0.915	37.165	7.921	7.921	0.000	0.000	0.000	0.000
124	A	123	SER	0	0.024	0.012	34.905	0.164	0.164	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.001	0.010	37.351	0.115	0.115	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.082	-0.028	35.818	0.174	0.174	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.042	-0.006	31.601	0.141	0.141	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.019	0.019	34.735	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.019	-0.036	28.195	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.856	0.928	29.520	9.713	9.713	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.037	-0.039	26.717	-0.868	-0.868	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.013	-0.020	22.623	0.145	0.145	0.000	0.000	0.000	0.000
133	A	132	TRP	0	-0.009	-0.004	20.873	-0.171	-0.171	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.811	-0.896	25.800	-9.677	-9.677	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.031	0.021	27.197	0.168	0.168	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.851	-0.914	30.595	-8.416	-8.416	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.786	0.889	31.353	9.736	9.736	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.007	0.012	31.689	-0.254	-0.254	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.035	-0.013	27.973	-0.213	-0.213	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.109	0.054	28.753	-0.261	-0.261	0.000	0.000	0.000	0.000
141	A	140	GLY	0	-0.037	-0.014	31.479	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.021	0.015	32.377	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.025	-0.058	27.941	0.065	0.065	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.071	0.029	27.445	-0.464	-0.464	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.027	0.019	26.926	-0.356	-0.356	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.037	-0.044	24.045	-0.385	-0.385	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.008	0.009	22.471	-0.701	-0.701	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.065	0.018	22.255	-0.602	-0.602	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.014	-0.008	21.619	-0.441	-0.441	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.046	-0.012	16.919	-0.799	-0.799	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.006	-0.017	17.474	-1.057	-1.057	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.008	-0.014	18.740	-0.443	-0.443	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.000	0.015	15.973	-0.326	-0.326	0.000	0.000	0.000	0.000
154	A	153	MET	0	-0.044	-0.013	16.055	-0.496	-0.496	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.032	-0.004	16.644	0.046	0.046	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.004	0.003	11.751	-0.323	-0.323	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.009	-0.002	14.220	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.021	0.005	17.196	0.434	0.434	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.005	0.012	21.014	0.005	0.005	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.035	0.009	24.242	0.205	0.205	0.000	0.000	0.000	0.000
161	A	160	SER	0	0.002	0.011	27.483	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.714	-0.861	30.364	-10.105	-10.105	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.045	-0.007	32.377	0.045	0.045	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.032	0.001	35.530	0.232	0.232	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.070	0.017	32.745	0.090	0.090	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.037	0.007	31.322	-0.301	-0.301	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.056	0.014	25.799	-0.196	-0.196	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.751	0.840	27.087	9.731	9.731	0.000	0.000	0.000	0.000
169	A	168	GLN	0	0.060	0.031	27.744	-0.606	-0.606	0.000	0.000	0.000	0.000
170	A	169	PRO	0	0.020	0.013	27.580	-0.154	-0.154	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.015	-0.006	23.535	-0.312	-0.312	0.000	0.000	0.000	0.000
172	A	171	SER	0	0.003	-0.003	24.331	-0.352	-0.352	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.024	-0.003	26.295	-0.171	-0.171	0.000	0.000	0.000	0.000
174	A	173	CYS	0	-0.030	0.013	23.509	0.084	0.084	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.010	0.014	22.567	-0.533	-0.533	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.034	-0.018	18.583	-0.887	-0.887	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.004	0.003	18.764	0.800	0.800	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.009	-0.004	20.966	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	178	TYR	0	-0.060	-0.056	23.534	0.361	0.361	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.846	0.924	25.354	9.883	9.883	0.000	0.000	0.000	0.000
181	A	180	PRO	0	0.051	0.019	27.843	0.079	0.079	0.000	0.000	0.000	0.000
182	A	181	THR	0	-0.039	-0.045	29.487	0.481	0.481	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.070	-0.051	32.767	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.100	0.043	34.810	0.230	0.230	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.055	-0.015	29.459	0.041	0.041	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.009	0.000	28.009	-0.275	-0.275	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.032	-0.034	30.976	0.353	0.353	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.746	0.843	32.137	8.431	8.431	0.000	0.000	0.000	0.000
189	A	188	TYR	0	0.013	0.017	34.723	0.185	0.185	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.052	0.009	33.891	-0.301	-0.301	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.069	-0.026	32.232	-0.309	-0.309	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.004	0.000	34.842	0.262	0.262	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.031	-0.022	36.603	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	193	PHE	0	0.071	0.033	38.459	0.119	0.119	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.060	0.028	40.266	0.185	0.185	0.000	0.000	0.000	0.000
196	A	195	SER	0	0.067	0.049	39.928	-0.297	-0.297	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.078	-0.059	40.107	-0.240	-0.240	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.052	-0.017	38.880	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	198	ASP	-1	-0.786	-0.869	34.955	-9.276	-9.276	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.044	-0.024	31.215	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.032	0.018	27.277	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.025	0.010	26.481	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.046	-0.012	20.850	0.019	0.019	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.004	-0.010	21.109	0.368	0.368	0.000	0.000	0.000	0.000
205	A	204	THR	0	-0.044	-0.045	16.395	-0.141	-0.141	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.863	0.933	12.442	23.983	23.983	0.000	0.000	0.000	0.000
207	A	206	THR	0	0.046	0.041	12.224	0.263	0.263	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.022	-0.013	15.369	0.725	0.725	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.781	0.844	12.541	23.580	23.580	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.773	-0.900	12.403	-24.777	-24.777	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.009	-0.007	15.228	0.781	0.781	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.022	0.008	18.473	0.738	0.738	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.047	-0.028	13.308	0.505	0.505	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.018	0.002	17.601	0.602	0.602	0.000	0.000	0.000	0.000
215	A	214	MET	0	-0.039	0.009	19.875	0.907	0.907	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.796	-0.879	20.455	-12.822	-12.822	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.065	-0.006	19.621	0.292	0.292	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.005	-0.026	22.749	0.635	0.635	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.062	-0.030	25.504	0.690	0.690	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.011	-0.011	27.864	-0.129	-0.129	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.710	0.814	30.716	8.379	8.379	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.712	-0.824	33.382	-9.470	-9.470	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.825	-0.880	35.466	-8.031	-8.031	0.000	0.000	0.000	0.000
224	A	223	ASN	0	-0.068	-0.041	36.919	0.394	0.394	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.737	-0.822	36.481	-8.591	-8.591	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.027	0.019	38.260	-0.135	-0.135	0.000	0.000	0.000	0.000
227	A	226	THR	0	-0.076	-0.057	38.533	0.017	0.017	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.015	0.002	34.387	-0.118	-0.118	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.034	-0.018	34.297	0.240	0.240	0.000	0.000	0.000	0.000
230	A	229	ASN	0	0.028	0.003	34.637	-0.351	-0.351	0.000	0.000	0.000	0.000
231	A	230	ARG	1	0.884	0.961	33.363	8.815	8.815	0.000	0.000	0.000	0.000
232	A	231	LYS	1	0.876	0.920	24.804	12.303	12.303	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.008	-0.009	27.599	0.313	0.313	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.829	-0.868	23.332	-13.922	-13.922	0.000	0.000	0.000	0.000
235	A	234	PHE	0	-0.008	-0.033	22.275	0.438	0.438	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.005	-0.011	16.135	-0.424	-0.424	0.000	0.000	0.000	0.000
237	A	236	SER	0	-0.058	-0.054	19.254	-0.880	-0.880	0.000	0.000	0.000	0.000
238	A	237	GLU	-1	-0.895	-0.936	20.742	-12.183	-12.183	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.069	-0.028	17.498	0.105	0.105	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.744	-0.873	16.004	-19.861	-19.861	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.918	-0.953	19.462	-12.751	-12.751	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.012	0.000	22.575	0.560	0.560	0.000	0.000	0.000	0.000
243	A	242	VAL	0	0.041	-0.010	24.164	0.225	0.225	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.003	0.016	27.747	0.525	0.525	0.000	0.000	0.000	0.000
245	A	244	GLY	0	-0.011	-0.009	29.774	0.004	0.004	0.000	0.000	0.000	0.000
246	A	245	MET	0	-0.070	-0.001	28.091	0.178	0.178	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.923	0.973	32.973	7.944	7.944	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.018	-0.014	29.519	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.015	0.014	35.251	0.216	0.216	0.000	0.000	0.000	0.000
250	A	249	VAL	0	0.032	0.011	35.903	-0.221	-0.221	0.000	0.000	0.000	0.000
251	A	250	PRO	0	-0.014	-0.017	38.071	0.257	0.257	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.827	-0.911	40.981	-7.267	-7.267	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.871	-0.947	42.742	-6.962	-6.962	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.064	-0.015	36.958	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.029	-0.049	38.309	0.021	0.021	0.000	0.000	0.000	0.000
256	A	255	GLU	-1	-0.877	-0.906	43.127	-6.638	-6.638	0.000	0.000	0.000	0.000
257	A	256	HIS	1	0.793	0.868	42.683	7.375	7.375	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.883	-0.918	43.005	-7.113	-7.113	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.055	-0.023	36.913	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.758	-0.825	34.588	-9.266	-9.266	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.914	-0.951	37.018	-8.143	-8.143	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.077	0.029	34.142	-0.102	-0.102	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.030	-0.021	32.249	-0.348	-0.348	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.015	-0.014	33.205	-0.120	-0.120	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.879	-0.926	34.007	-9.175	-9.175	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.766	0.855	28.596	10.132	10.132	0.000	0.000	0.000	0.000
267	A	266	PHE	0	0.013	0.010	30.014	-0.300	-0.300	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.833	-0.909	32.081	-8.736	-8.736	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.817	-0.868	29.517	-10.614	-10.614	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.022	0.000	28.110	-0.275	-0.275	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.020	-0.011	29.069	-0.132	-0.132	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.956	0.966	31.910	8.866	8.866	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.072	-0.021	23.834	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.000	-0.007	27.183	-0.157	-0.157	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.912	-0.957	29.378	-8.931	-8.931	0.000	0.000	0.000	0.000
276	A	275	ARG	1	0.895	0.951	26.828	11.175	11.175	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.067	-0.018	24.015	-0.190	-0.190	0.000	0.000	0.000	0.000
278	A	277	GLY	0	0.022	0.011	27.863	-0.115	-0.115	0.000	0.000	0.000	0.000
279	A	278	ALA	0	-0.020	0.010	30.545	0.198	0.198	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.830	0.896	32.316	8.099	8.099	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.032	0.018	34.041	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.823	-0.885	36.622	-7.490	-7.490	0.000	0.000	0.000	0.000
283	A	282	ARG	1	0.903	0.952	39.532	7.535	7.535	0.000	0.000	0.000	0.000
284	A	283	VAL	0	-0.001	0.003	41.000	0.156	0.156	0.000	0.000	0.000	0.000
285	A	284	LYS	1	0.802	0.892	43.677	6.737	6.737	0.000	0.000	0.000	0.000
286	A	285	ILE	0	0.037	0.012	41.314	0.025	0.025	0.000	0.000	0.000	0.000
287	A	286	PRO	0	-0.026	-0.010	45.904	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	287	HIS	0	-0.055	-0.062	48.349	0.191	0.191	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.029	0.022	41.071	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	289	LYS	1	1.012	1.027	44.562	6.197	6.197	0.000	0.000	0.000	0.000
291	A	290	TYR	0	-0.020	-0.007	46.694	0.046	0.046	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.010	-0.014	42.411	0.016	0.016	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.059	0.030	42.374	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	293	ALA	0	0.021	0.008	44.496	0.015	0.015	0.000	0.000	0.000	0.000
295	A	294	THR	0	-0.059	-0.050	45.939	0.100	0.100	0.000	0.000	0.000	0.000
296	A	295	TYR	0	0.028	0.007	39.147	0.031	0.031	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.021	-0.023	41.600	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	297	VAL	0	-0.034	-0.001	46.339	0.149	0.149	0.000	0.000	0.000	0.000
299	A	298	ILE	0	-0.032	-0.033	44.759	0.035	0.035	0.000	0.000	0.000	0.000
300	A	299	ALA	0	0.050	0.026	42.230	0.015	0.015	0.000	0.000	0.000	0.000
301	A	300	PRO	0	-0.013	-0.005	44.137	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.000	0.019	46.792	0.092	0.092	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.824	-0.874	43.723	-7.334	-7.334	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.028	0.015	44.225	0.027	0.027	0.000	0.000	0.000	0.000
305	A	304	SER	0	-0.095	-0.054	45.852	0.068	0.068	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.111	-0.057	48.581	0.220	0.220	0.000	0.000	0.000	0.000
307	A	306	ASN	-1	-0.929	-0.945	43.720	-7.063	-7.063	0.000	0.000	0.000	0.000
308	A	331	THR	0	0.034	0.000	68.131	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	332	ARG	1	0.965	0.966	60.641	5.209	5.209	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.004	0.024	68.097	0.027	0.027	0.000	0.000	0.000	0.000
311	A	334	VAL	0	0.020	0.006	63.000	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	335	GLY	0	0.036	0.010	63.874	0.010	0.010	0.000	0.000	0.000	0.000
313	A	336	PHE	0	0.029	0.020	64.056	-0.075	-0.075	0.000	0.000	0.000	0.000
314	A	337	GLY	0	0.048	0.014	62.750	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	338	GLU	-1	-0.896	-0.948	57.594	-5.753	-5.753	0.000	0.000	0.000	0.000
316	A	339	GLU	-1	-0.874	-0.939	60.621	-5.153	-5.153	0.000	0.000	0.000	0.000
317	A	340	VAL	0	-0.001	-0.005	62.593	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	341	ARG	1	0.945	0.984	55.261	5.631	5.631	0.000	0.000	0.000	0.000
319	A	342	ARG	1	0.928	0.964	57.392	5.433	5.433	0.000	0.000	0.000	0.000
320	A	343	ARG	1	0.929	0.970	59.656	5.041	5.041	0.000	0.000	0.000	0.000
321	A	344	ILE	0	0.026	0.017	58.217	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	345	MET	0	0.007	0.023	53.965	-0.077	-0.077	0.000	0.000	0.000	0.000
323	A	346	ILE	0	0.022	0.002	56.701	-0.043	-0.043	0.000	0.000	0.000	0.000
324	A	347	GLY	0	-0.014	0.006	58.726	0.007	0.007	0.000	0.000	0.000	0.000
325	A	348	THR	0	0.001	-0.020	54.878	0.008	0.008	0.000	0.000	0.000	0.000
326	A	349	PHE	0	0.007	0.022	51.911	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	350	THR	0	0.000	-0.015	55.683	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	351	LEU	0	-0.027	-0.014	58.787	0.022	0.022	0.000	0.000	0.000	0.000
329	A	352	SER	0	-0.022	-0.024	53.272	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	353	ALA	0	0.017	0.015	54.952	-0.058	-0.058	0.000	0.000	0.000	0.000
331	A	354	ALA	0	0.054	0.033	56.024	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	355	TYR	0	-0.043	-0.020	53.488	0.001	0.001	0.000	0.000	0.000	0.000
333	A	356	TYR	0	0.037	-0.003	50.271	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	357	GLU	-1	-0.909	-0.951	54.356	-5.479	-5.479	0.000	0.000	0.000	0.000
335	A	358	ALA	0	-0.028	0.001	57.378	0.024	0.024	0.000	0.000	0.000	0.000
336	A	359	TYR	0	-0.010	-0.017	54.798	0.062	0.062	0.000	0.000	0.000	0.000
337	A	360	PHE	0	0.087	0.058	48.242	-0.065	-0.065	0.000	0.000	0.000	0.000
338	A	361	ASN	0	0.035	0.003	52.087	-0.171	-0.171	0.000	0.000	0.000	0.000
339	A	362	LYS	1	0.762	0.887	54.418	5.552	5.552	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.084	0.048	49.445	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	364	MET	0	0.023	0.006	46.264	-0.147	-0.147	0.000	0.000	0.000	0.000
342	A	365	LYS	1	0.825	0.914	49.854	5.791	5.791	0.000	0.000	0.000	0.000
343	A	366	VAL	0	0.037	0.022	48.635	-0.041	-0.041	0.000	0.000	0.000	0.000
344	A	367	ARG	1	0.839	0.892	41.268	7.533	7.533	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.929	0.990	45.599	6.313	6.313	0.000	0.000	0.000	0.000
346	A	369	LYS	1	0.895	0.954	47.017	6.383	6.383	0.000	0.000	0.000	0.000
347	A	370	ILE	0	0.023	0.005	43.085	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	371	SER	0	-0.026	-0.039	42.738	-0.225	-0.225	0.000	0.000	0.000	0.000
349	A	372	ASP	-1	-0.950	-0.971	43.397	-6.894	-6.894	0.000	0.000	0.000	0.000
350	A	373	GLU	-1	-0.704	-0.832	45.273	-6.724	-6.724	0.000	0.000	0.000	0.000
351	A	374	LEU	0	-0.012	-0.006	39.218	-0.109	-0.109	0.000	0.000	0.000	0.000
352	A	375	ASN	0	-0.035	-0.024	40.672	-0.371	-0.371	0.000	0.000	0.000	0.000
353	A	376	GLU	-1	-0.929	-0.966	42.131	-6.789	-6.789	0.000	0.000	0.000	0.000
354	A	377	VAL	0	0.014	0.023	39.606	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	378	LEU	0	-0.023	-0.020	35.745	-0.106	-0.106	0.000	0.000	0.000	0.000
356	A	379	SER	0	-0.111	-0.064	38.723	-0.102	-0.102	0.000	0.000	0.000	0.000
357	A	380	GLN	0	-0.062	-0.030	41.112	0.073	0.073	0.000	0.000	0.000	0.000
358	A	381	TYR	0	-0.064	-0.057	37.175	0.019	0.019	0.000	0.000	0.000	0.000
359	A	382	ASP	-1	-0.834	-0.897	32.224	-9.646	-9.646	0.000	0.000	0.000	0.000
360	A	383	ALA	0	-0.022	-0.027	31.547	-0.245	-0.245	0.000	0.000	0.000	0.000
361	A	384	ILE	0	-0.027	-0.003	33.632	0.235	0.235	0.000	0.000	0.000	0.000
362	A	385	LEU	0	-0.009	-0.002	30.473	-0.343	-0.343	0.000	0.000	0.000	0.000
363	A	386	THR	0	0.006	-0.026	32.507	0.337	0.337	0.000	0.000	0.000	0.000
364	A	387	PRO	0	0.077	0.055	31.764	-0.410	-0.410	0.000	0.000	0.000	0.000
365	A	388	THR	0	-0.038	-0.031	28.038	0.247	0.247	0.000	0.000	0.000	0.000
366	A	389	SER	0	-0.008	-0.021	31.275	0.265	0.265	0.000	0.000	0.000	0.000
367	A	390	PRO	0	-0.012	0.002	33.688	-0.071	-0.071	0.000	0.000	0.000	0.000
368	A	391	VAL	0	0.003	0.003	35.317	0.169	0.169	0.000	0.000	0.000	0.000
369	A	392	THR	0	0.001	0.000	30.862	-0.284	-0.284	0.000	0.000	0.000	0.000
370	A	393	ALA	0	0.004	0.002	30.498	0.238	0.238	0.000	0.000	0.000	0.000
371	A	394	PHE	0	0.063	0.035	32.513	0.063	0.063	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.852	0.895	34.852	8.245	8.245	0.000	0.000	0.000	0.000
373	A	396	ILE	0	-0.032	-0.018	33.301	0.195	0.195	0.000	0.000	0.000	0.000
374	A	397	GLY	0	-0.075	-0.047	37.363	0.155	0.155	0.000	0.000	0.000	0.000
375	A	398	GLU	-1	-0.881	-0.928	38.966	-8.018	-8.018	0.000	0.000	0.000	0.000
376	A	399	ILE	0	0.012	0.005	39.565	0.248	0.248	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.888	0.944	42.243	7.485	7.485	0.000	0.000	0.000	0.000
378	A	401	ASP	-1	-0.785	-0.863	45.564	-6.638	-6.638	0.000	0.000	0.000	0.000
379	A	402	PRO	0	-0.005	-0.016	45.394	-0.161	-0.161	0.000	0.000	0.000	0.000
380	A	403	LEU	0	-0.024	0.001	45.645	-0.110	-0.110	0.000	0.000	0.000	0.000
381	A	404	THR	0	0.004	-0.037	42.159	-0.141	-0.141	0.000	0.000	0.000	0.000
382	A	405	TYR	0	-0.026	-0.007	38.534	-0.183	-0.183	0.000	0.000	0.000	0.000
383	A	406	TYR	0	-0.016	-0.010	40.673	-0.220	-0.220	0.000	0.000	0.000	0.000
384	A	407	LEU	0	0.007	0.003	42.044	-0.046	-0.046	0.000	0.000	0.000	0.000
385	A	408	MET	0	-0.016	0.017	36.638	-0.174	-0.174	0.000	0.000	0.000	0.000
386	A	409	ASP	-1	-0.847	-0.916	35.748	-9.078	-9.078	0.000	0.000	0.000	0.000
387	A	410	ILE	0	-0.054	-0.026	37.254	0.003	0.003	0.000	0.000	0.000	0.000
388	A	411	PHE	0	0.028	0.009	35.166	0.150	0.150	0.000	0.000	0.000	0.000
389	A	412	THR	0	-0.025	0.007	32.182	-0.157	-0.157	0.000	0.000	0.000	0.000
390	A	413	ILE	0	0.034	0.028	34.937	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	414	PRO	0	0.019	-0.003	37.558	0.067	0.067	0.000	0.000	0.000	0.000
392	A	415	ALA	0	0.010	0.013	33.972	0.102	0.102	0.000	0.000	0.000	0.000
393	A	416	ASN	0	-0.059	-0.023	34.505	-0.137	-0.137	0.000	0.000	0.000	0.000
394	A	417	LEU	0	-0.024	-0.008	37.414	0.159	0.159	0.000	0.000	0.000	0.000
395	A	418	ALA	0	0.047	0.033	39.413	0.146	0.146	0.000	0.000	0.000	0.000
396	A	419	GLY	0	-0.007	-0.007	37.086	-0.049	-0.049	0.000	0.000	0.000	0.000
397	A	420	LEU	0	-0.003	0.006	34.861	-0.157	-0.157	0.000	0.000	0.000	0.000
398	A	421	PRO	0	-0.044	0.013	29.717	-0.075	-0.075	0.000	0.000	0.000	0.000
399	A	422	ALA	0	0.026	-0.006	29.837	0.180	0.180	0.000	0.000	0.000	0.000
400	A	423	ILE	0	-0.031	-0.007	21.994	-0.227	-0.227	0.000	0.000	0.000	0.000
401	A	424	SER	0	0.025	0.026	25.511	0.558	0.558	0.000	0.000	0.000	0.000
402	A	425	VAL	0	0.004	-0.014	20.819	-0.639	-0.639	0.000	0.000	0.000	0.000
403	A	426	PRO	0	-0.013	0.003	20.467	0.570	0.570	0.000	0.000	0.000	0.000
404	A	427	PHE	0	-0.004	-0.005	22.488	-0.557	-0.557	0.000	0.000	0.000	0.000
405	A	428	GLY	0	0.070	0.025	23.519	0.499	0.499	0.000	0.000	0.000	0.000
406	A	429	PHE	0	-0.017	-0.018	22.198	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	430	SER	0	-0.013	-0.032	27.735	0.342	0.342	0.000	0.000	0.000	0.000
408	A	431	ASN	0	-0.022	-0.023	31.240	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	432	ASN	0	-0.045	-0.027	28.999	-0.133	-0.133	0.000	0.000	0.000	0.000
410	A	433	LEU	0	0.012	0.019	27.859	-0.429	-0.429	0.000	0.000	0.000	0.000
411	A	434	PRO	0	-0.001	0.004	24.260	0.099	0.099	0.000	0.000	0.000	0.000
412	A	435	VAL	0	0.006	0.017	26.344	0.483	0.483	0.000	0.000	0.000	0.000
413	A	436	GLY	0	0.001	0.012	26.187	-0.552	-0.552	0.000	0.000	0.000	0.000
414	A	437	VAL	0	-0.006	0.001	26.557	0.568	0.568	0.000	0.000	0.000	0.000
415	A	438	GLN	0	-0.011	-0.029	27.053	-0.553	-0.553	0.000	0.000	0.000	0.000
416	A	439	VAL	0	-0.013	0.000	27.023	0.291	0.291	0.000	0.000	0.000	0.000
417	A	440	ILE	0	0.001	-0.007	29.565	-0.179	-0.179	0.000	0.000	0.000	0.000
418	A	441	GLY	0	0.054	0.027	31.910	0.117	0.117	0.000	0.000	0.000	0.000
419	A	442	ARG	1	1.004	0.998	32.785	8.790	8.790	0.000	0.000	0.000	0.000
420	A	443	ARG	1	0.835	0.901	33.813	8.391	8.391	0.000	0.000	0.000	0.000
421	A	444	PHE	0	-0.046	-0.048	32.218	0.218	0.218	0.000	0.000	0.000	0.000
422	A	445	ALA	0	-0.004	0.019	31.057	-0.144	-0.144	0.000	0.000	0.000	0.000
423	A	446	ASP	-1	-0.683	-0.811	27.130	-11.062	-11.062	0.000	0.000	0.000	0.000
424	A	447	GLY	0	0.085	0.050	24.686	-0.366	-0.366	0.000	0.000	0.000	0.000
425	A	448	LYS	1	0.853	0.916	24.875	9.632	9.632	0.000	0.000	0.000	0.000
426	A	449	VAL	0	-0.024	-0.006	26.622	-0.132	-0.132	0.000	0.000	0.000	0.000
427	A	450	PHE	0	0.041	0.008	21.257	-0.261	-0.261	0.000	0.000	0.000	0.000
428	A	451	ARG	1	0.815	0.906	22.279	11.802	11.802	0.000	0.000	0.000	0.000
429	A	452	ILE	0	-0.018	-0.006	23.234	-0.226	-0.226	0.000	0.000	0.000	0.000
430	A	453	ALA	0	0.010	0.004	22.959	-0.130	-0.130	0.000	0.000	0.000	0.000
431	A	454	ARG	1	0.812	0.889	13.854	19.928	19.928	0.000	0.000	0.000	0.000
432	A	455	ALA	0	-0.015	-0.006	19.706	-0.606	-0.606	0.000	0.000	0.000	0.000
433	A	456	ILE	0	0.011	0.013	22.201	0.019	0.019	0.000	0.000	0.000	0.000
434	A	457	GLU	-1	-0.760	-0.871	16.359	-19.512	-19.512	0.000	0.000	0.000	0.000
435	A	458	LYS	1	0.856	0.929	16.640	17.066	17.066	0.000	0.000	0.000	0.000
436	A	459	ASN	0	-0.064	-0.042	18.042	-0.537	-0.537	0.000	0.000	0.000	0.000
437	A	460	SER	0	0.035	0.026	20.650	0.725	0.725	0.000	0.000	0.000	0.000
438	A	461	PRO	0	-0.059	-0.026	20.867	-0.582	-0.582	0.000	0.000	0.000	0.000
439	A	462	TYR	0	-0.073	-0.055	22.106	-0.023	-0.023	0.000	0.000	0.000	0.000
440	A	463	ASN	0	-0.038	-0.026	17.135	0.038	0.038	0.000	0.000	0.000	0.000
441	A	464	GLU	-1	-0.901	-0.940	14.321	-19.476	-19.476	0.000	0.000	0.000	0.000
442	A	465	ASN	0	-0.078	-0.054	11.129	-1.060	-1.060	0.000	0.000	0.000	0.000
443	A	466	GLY	0	-0.011	0.009	12.498	-1.266	-1.266	0.000	0.000	0.000	0.000
444	A	467	MET	0	-0.020	-0.014	11.389	-0.803	-0.803	0.000	0.000	0.000	0.000
445	A	468	PHE	0	0.002	0.013	14.593	0.653	0.653	0.000	0.000	0.000	0.000
446	A	469	PRO	0	0.017	0.001	16.060	-1.034	-1.034	0.000	0.000	0.000	0.000
447	A	470	LEU	0	0.025	0.019	13.379	0.633	0.633	0.000	0.000	0.000	0.000
448	A	471	PRO	0	-0.009	0.008	17.122	-0.338	-0.338	0.000	0.000	0.000	0.000
449	A	472	GLU	-1	-0.850	-0.908	16.668	-18.982	-18.982	0.000	0.000	0.000	0.000
450	A	473	VAL	0	0.000	0.008	20.260	0.626	0.626	0.000	0.000	0.000	0.000
451	A	474	LYS	1	0.848	0.923	21.393	13.633	13.633	0.000	0.000	0.000	0.000
452	A	475	ALA	-1	-0.829	-0.896	23.499	-11.564	-11.564	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)