FMO DATABASE

FMODB ID: LG3L9

Calculation Name: 5NH4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | magnesium ion

Ligand 3-letter code: SO4 | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5NH4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P8C9

Base Structure: X-ray

Registration Date: 2025-10-04

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	436
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8005310.520622
FMO2-HF: Nuclear repulsion	7830821.656341
FMO2-HF: Total energy	-174488.864281
FMO2-MP2: Total energy	-174993.20599

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:ALA)

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

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.
-159.236	-156.439	0.312	-1.323	-1.785	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLU	-1	-0.865	-0.918	2.605	-61.952	-59.189	0.313	-1.319	-1.757	-0.008
4	A	5	TYR	0	-0.019	-0.035	5.193	2.035	2.069	-0.001	-0.004	-0.028	0.000
5	A	6	PHE	0	-0.015	-0.005	7.893	2.973	2.973	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.029	0.018	6.594	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.005	-0.010	7.787	-1.406	-1.406	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.006	0.015	9.782	2.272	2.272	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.011	-0.014	7.841	-0.313	-0.313	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.864	0.930	9.807	22.591	22.591	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.012	0.007	11.184	0.826	0.826	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.918	0.958	14.842	18.715	18.715	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.034	0.029	17.635	0.404	0.404	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.838	-0.885	21.113	-14.116	-14.116	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.001	0.013	23.822	0.467	0.467	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.945	0.962	27.034	8.823	8.823	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.885	-0.942	29.988	-9.492	-9.492	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.039	-0.030	24.213	0.075	0.075	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.835	0.890	26.814	10.294	10.294	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.011	0.001	19.264	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.010	0.003	21.124	0.067	0.067	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.004	-0.006	15.738	-0.384	-0.384	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.024	-0.008	17.453	-0.863	-0.863	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.022	0.002	17.742	0.639	0.639	0.000	0.000	0.000	0.000
25	A	26	HIS	1	0.844	0.904	22.168	12.429	12.429	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.018	-0.035	25.725	0.581	0.581	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.043	0.002	19.715	0.474	0.474	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.897	-0.942	22.488	-12.956	-12.956	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.016	-0.005	20.862	0.406	0.406	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.785	-0.880	22.027	-12.802	-12.802	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.894	0.944	24.773	10.533	10.533	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.946	-0.977	28.008	-9.759	-9.759	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.011	-0.015	31.084	0.180	0.180	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.029	-0.001	33.556	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.019	0.023	34.891	0.107	0.107	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.883	0.961	30.589	9.180	9.180	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.884	0.943	25.620	11.461	11.461	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.022	0.010	26.001	-0.119	-0.119	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.839	0.903	21.991	13.040	13.040	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.885	-0.953	24.447	-11.791	-11.791	0.000	0.000	0.000	0.000
41	A	42	TRP	0	-0.037	-0.031	27.146	0.355	0.355	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.053	-0.016	25.493	0.150	0.150	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.822	0.894	24.199	11.088	11.088	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.014	0.008	21.199	0.045	0.045	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.022	0.003	20.557	-0.461	-0.461	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.053	-0.021	15.109	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.073	0.047	19.497	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.024	0.007	14.610	-0.520	-0.520	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.056	-0.034	19.954	-0.663	-0.663	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.010	-0.012	22.159	-0.531	-0.531	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.094	-0.047	16.318	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.012	-0.001	13.949	-0.749	-0.749	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.019	0.001	17.812	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.005	0.016	21.147	0.478	0.478	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.815	-0.892	20.466	-14.796	-14.796	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.001	-0.002	23.736	0.231	0.231	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.018	-0.008	26.687	0.294	0.294	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.814	-0.912	29.842	-9.324	-9.324	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.033	-0.027	33.126	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.042	-0.017	36.164	0.298	0.298	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.022	-0.006	34.550	0.112	0.112	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.024	0.017	31.824	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.002	0.005	27.302	0.018	0.018	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.064	-0.052	26.567	0.083	0.083	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.834	0.923	21.363	13.037	13.037	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.010	0.002	21.136	0.587	0.587	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.005	0.003	16.210	-0.527	-0.527	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.043	0.019	13.085	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.085	-0.054	12.189	-1.462	-1.462	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.052	-0.059	13.838	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.937	-0.944	16.410	-17.553	-17.553	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.025	0.006	16.870	-1.048	-1.048	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.056	-0.035	19.254	0.512	0.512	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.817	-0.898	19.924	-13.845	-13.845	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.022	0.000	19.988	-0.584	-0.584	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.003	-0.005	18.523	-0.317	-0.317	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.864	-0.935	14.886	-20.493	-20.493	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.007	0.010	15.075	-1.147	-1.147	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.001	-0.002	15.912	-0.571	-0.571	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.850	0.927	12.761	17.827	17.827	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.030	-0.016	11.053	-2.012	-2.012	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.827	0.915	11.335	13.924	13.924	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.013	-0.002	11.818	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.860	-0.908	7.323	-29.527	-29.527	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.019	0.008	8.249	-1.987	-1.987	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.018	0.004	10.039	0.061	0.061	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.033	-0.005	9.592	0.604	0.604	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.746	-0.850	5.945	-38.293	-38.293	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.003	-0.007	8.021	0.658	0.658	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.001	0.016	11.590	1.090	1.090	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.013	0.010	7.021	1.292	1.292	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.716	0.851	5.884	38.479	38.479	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.030	0.008	10.929	1.195	1.195	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.053	-0.027	14.109	0.912	0.912	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.044	-0.024	15.597	1.148	1.148	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.008	-0.002	16.093	-0.796	-0.796	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.027	-0.040	18.244	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.010	-0.029	17.344	-0.473	-0.473	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.020	0.013	19.437	0.498	0.498	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.005	-0.010	20.800	-0.401	-0.401	0.000	0.000	0.000	0.000
101	A	102	HIS	1	0.869	0.907	23.162	11.662	11.662	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.723	-0.827	24.338	-10.850	-10.850	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.020	-0.020	24.268	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.781	-0.866	21.867	-12.389	-12.389	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.023	0.004	18.721	-0.749	-0.749	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	-0.004	19.658	-0.670	-0.670	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.034	0.021	22.170	0.625	0.625	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.818	-0.929	25.391	-9.658	-9.658	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.008	0.019	28.410	0.147	0.147	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.074	-0.049	29.681	0.306	0.306	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.013	-0.007	32.738	0.344	0.344	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.022	0.002	32.690	-0.225	-0.225	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.890	-0.934	32.351	-9.106	-9.106	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.858	-0.908	28.719	-10.499	-10.499	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.041	-0.040	28.167	-0.352	-0.352	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.884	-0.939	27.601	-9.599	-9.599	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.084	-0.056	27.386	-0.342	-0.342	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.022	-0.003	24.056	-0.654	-0.654	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.006	0.001	22.836	-0.615	-0.615	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.943	0.965	22.954	9.912	9.912	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.002	0.007	21.206	-0.394	-0.394	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.000	-0.001	17.544	-0.783	-0.783	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.009	0.006	18.203	-0.653	-0.653	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.002	0.000	19.538	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.055	-0.042	9.860	0.138	0.138	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.014	0.002	14.788	-0.928	-0.928	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.838	0.909	15.924	12.108	12.108	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.924	-0.955	13.406	-18.057	-18.057	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.902	0.951	7.125	29.155	29.155	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.000	0.010	12.657	-0.399	-0.399	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.873	0.949	15.452	15.990	15.990	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.934	-0.971	9.250	-26.883	-26.883	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.058	-0.048	9.746	-0.484	-0.484	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.041	-0.009	12.467	0.368	0.368	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.046	-0.017	12.291	0.993	0.993	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.933	0.970	16.175	13.044	13.044	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.011	0.021	19.433	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.007	-0.002	21.581	0.459	0.459	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.017	-0.017	24.304	0.435	0.435	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.002	0.003	24.846	-0.372	-0.372	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.018	-0.035	26.399	0.425	0.425	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.031	0.016	28.170	-0.341	-0.341	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.003	-0.008	28.514	0.516	0.516	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.012	-0.005	30.896	0.074	0.074	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.056	0.013	29.817	0.264	0.264	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.005	0.012	32.250	0.147	0.147	0.000	0.000	0.000	0.000
147	A	148	HIS	0	0.026	0.015	33.323	0.314	0.314	0.000	0.000	0.000	0.000
148	A	149	LYS	1	1.004	0.989	34.843	8.032	8.032	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.843	0.925	33.954	8.878	8.878	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.012	-0.013	34.660	0.222	0.222	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.073	-0.029	39.498	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.047	-0.018	41.435	0.067	0.067	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.107	0.063	41.969	0.148	0.148	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.056	-0.036	38.492	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.056	-0.076	40.469	0.147	0.147	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.030	-0.055	42.478	0.167	0.167	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.051	-0.011	42.968	0.281	0.281	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.004	-0.012	45.537	0.074	0.074	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.901	-0.939	46.618	-6.488	-6.488	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.028	0.001	46.017	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.866	-0.936	44.989	-6.777	-6.777	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.090	-0.044	40.768	-0.248	-0.248	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.001	0.018	40.912	-0.228	-0.228	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.002	0.003	41.082	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.842	0.909	33.463	8.534	8.534	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.029	0.016	36.743	-0.294	-0.294	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.013	0.000	36.066	-0.266	-0.266	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.024	-0.003	34.374	-0.167	-0.167	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.023	0.026	30.786	0.072	0.072	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.005	-0.002	31.722	-0.275	-0.275	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.871	0.929	32.847	8.689	8.689	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.062	-0.057	29.456	-0.380	-0.380	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.020	0.017	27.993	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.003	0.018	28.345	-0.249	-0.249	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.799	-0.858	29.545	-9.411	-9.411	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.013	-0.011	24.693	-0.224	-0.224	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.061	0.027	24.691	-0.454	-0.454	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.064	-0.034	25.849	-0.228	-0.228	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.871	-0.919	23.596	-12.068	-12.068	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.057	-0.023	19.535	-0.461	-0.461	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.021	0.000	22.399	-0.375	-0.375	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.046	-0.019	25.014	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.805	-0.865	25.019	-11.202	-11.202	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.054	-0.056	27.774	0.792	0.792	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.006	0.008	28.647	-0.371	-0.371	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.037	0.027	29.783	0.331	0.331	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.001	0.007	31.749	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.022	0.040	32.576	0.016	0.016	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.056	0.021	34.788	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.003	0.004	35.947	0.181	0.181	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.827	0.889	36.495	8.221	8.221	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.752	-0.804	39.364	-7.374	-7.374	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.031	0.003	41.806	0.028	0.028	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.001	0.022	44.692	0.031	0.031	0.000	0.000	0.000	0.000
195	A	196	MET	0	0.021	0.011	43.982	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.016	-0.020	47.492	0.097	0.097	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.052	0.033	51.299	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.032	-0.025	53.444	0.050	0.050	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.042	-0.022	50.684	0.088	0.088	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.014	0.013	49.882	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.862	-0.933	52.249	-5.607	-5.607	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.041	0.003	50.667	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.806	0.898	50.985	5.467	5.467	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.978	0.994	51.895	5.622	5.622	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.797	-0.878	47.590	-6.532	-6.532	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.907	0.962	47.140	6.133	6.133	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.804	-0.877	47.695	-5.828	-5.828	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.008	0.004	46.742	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	210	MET	0	0.020	0.018	42.155	-0.133	-0.133	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.025	0.014	43.494	-0.157	-0.157	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.017	-0.005	45.137	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.025	-0.004	39.019	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.007	-0.003	38.976	-0.161	-0.161	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.023	-0.017	40.877	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.022	-0.011	42.359	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.013	-0.002	37.109	-0.122	-0.122	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.811	0.886	37.714	6.906	6.906	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.805	-0.896	39.159	-7.100	-7.100	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.101	-0.084	34.160	0.058	0.058	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.056	0.026	34.607	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.763	0.867	35.604	8.005	8.005	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.088	-0.051	38.074	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.900	0.958	33.702	8.262	8.262	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.012	0.015	33.652	-0.265	-0.265	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.009	0.018	30.032	-0.191	-0.191	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.857	0.908	32.520	9.239	9.239	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.061	0.053	31.568	0.058	0.058	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.029	-0.023	32.434	0.414	0.414	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.005	-0.001	32.981	-0.296	-0.296	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.045	-0.016	30.891	0.149	0.149	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.039	0.023	34.803	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	233	GLU	0	-0.021	-0.029	31.075	-0.103	-0.103	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.023	-0.012	35.712	0.010	0.010	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.739	0.866	35.329	8.312	8.312	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.041	0.038	39.255	0.100	0.100	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.058	-0.028	41.165	0.225	0.225	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.788	-0.861	36.898	-8.666	-8.666	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.001	-0.019	36.399	-0.191	-0.191	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.001	-0.009	39.185	0.142	0.142	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.938	0.972	42.462	6.317	6.317	0.000	0.000	0.000	0.000
241	A	242	HIS	0	-0.034	-0.021	45.475	0.119	0.119	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.013	0.012	37.785	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.031	-0.068	43.237	0.139	0.139	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.903	-0.940	40.169	-7.464	-7.464	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.019	-0.018	41.396	-0.147	-0.147	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.758	-0.853	41.913	-6.911	-6.911	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.011	-0.043	40.450	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.906	-0.955	42.236	-6.455	-6.455	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.062	-0.042	45.254	0.156	0.156	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.005	0.000	41.528	0.067	0.067	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.003	-0.013	42.846	0.043	0.043	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.004	0.001	45.026	0.090	0.090	0.000	0.000	0.000	0.000
253	A	254	PHE	0	-0.014	-0.014	43.337	0.129	0.129	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.020	0.006	40.961	0.045	0.045	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.902	0.957	45.465	6.568	6.568	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.041	-0.010	48.636	0.099	0.099	0.000	0.000	0.000	0.000
257	A	258	HIS	0	-0.040	-0.028	47.252	0.182	0.182	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.068	-0.029	48.240	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.028	0.014	42.777	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.852	-0.941	42.916	-6.765	-6.765	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.841	0.918	43.587	6.498	6.498	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.810	-0.880	39.772	-7.567	-7.567	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.027	-0.024	37.943	-0.273	-0.273	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.839	0.930	36.608	7.920	7.920	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.021	0.012	37.058	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.047	-0.047	29.806	-0.170	-0.170	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.013	-0.005	33.739	0.107	0.107	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.786	-0.890	31.441	-9.816	-9.816	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.020	0.004	32.584	0.309	0.309	0.000	0.000	0.000	0.000
270	A	271	ASN	0	0.014	0.004	33.450	0.072	0.072	0.000	0.000	0.000	0.000
271	A	272	HIS	1	0.863	0.930	33.080	9.273	9.273	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.013	0.018	37.294	0.230	0.230	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.020	0.006	38.239	0.195	0.195	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.027	-0.001	37.812	0.235	0.235	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.041	-0.009	41.363	0.177	0.177	0.000	0.000	0.000	0.000
276	A	277	GLY	0	-0.026	0.002	43.558	0.179	0.179	0.000	0.000	0.000	0.000
277	A	278	HIS	1	0.739	0.848	42.779	7.046	7.046	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.048	0.013	41.364	-0.113	-0.113	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.025	-0.004	33.106	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.784	-0.909	38.832	-7.644	-7.644	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.031	0.011	40.752	0.107	0.107	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.738	-0.862	39.536	-7.361	-7.361	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.046	-0.022	35.641	0.013	0.013	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.004	0.014	39.777	0.028	0.028	0.000	0.000	0.000	0.000
285	A	286	CYS	0	0.019	0.011	43.281	0.110	0.110	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.014	-0.011	39.816	0.062	0.062	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.066	-0.024	39.982	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.840	-0.905	42.206	-6.659	-6.659	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.053	-0.017	44.374	0.141	0.141	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.002	0.009	42.966	0.037	0.037	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.082	-0.034	40.634	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.064	0.042	35.523	-0.129	-0.129	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.002	-0.010	34.830	0.011	0.011	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.061	-0.027	29.525	-0.347	-0.347	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.017	0.005	29.631	0.324	0.324	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.753	-0.834	28.495	-10.862	-10.862	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.014	-0.012	27.484	0.332	0.332	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.051	-0.057	27.592	-0.214	-0.214	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.924	0.948	29.737	9.877	9.877	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.070	0.044	32.593	-0.188	-0.188	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.922	-0.962	35.411	-8.338	-8.338	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.043	-0.058	37.371	0.151	0.151	0.000	0.000	0.000	0.000
303	A	304	GLN	0	-0.090	-0.043	40.161	0.356	0.356	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.058	-0.024	37.496	0.254	0.254	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.019	0.021	39.611	-0.110	-0.110	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.060	-0.042	35.805	0.193	0.193	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.720	-0.873	33.092	-8.977	-8.977	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.079	-0.049	33.116	-0.178	-0.178	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.711	-0.833	28.429	-10.545	-10.545	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.031	-0.001	28.175	-0.343	-0.343	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.063	0.013	22.070	0.060	0.060	0.000	0.000	0.000	0.000
312	A	313	PRO	0	-0.023	0.019	26.617	0.319	0.319	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.011	-0.028	28.543	-0.272	-0.272	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.822	-0.900	30.897	-8.294	-8.294	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.022	-0.040	31.458	0.017	0.017	0.000	0.000	0.000	0.000
316	A	317	TYR	0	0.018	0.024	35.573	0.087	0.087	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.849	-0.892	36.693	-8.148	-8.148	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.003	-0.017	31.188	0.006	0.006	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.002	-0.001	35.302	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	321	GLN	0	0.001	-0.015	37.174	0.223	0.223	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.003	0.005	35.784	0.071	0.071	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.031	-0.019	29.939	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	324	MET	0	-0.039	-0.006	36.069	0.024	0.024	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.839	-0.902	39.661	-7.059	-7.059	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.001	0.003	33.244	0.032	0.032	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.047	-0.033	35.699	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.712	0.840	37.909	7.088	7.088	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.019	0.008	39.259	0.159	0.159	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.036	-0.002	38.016	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	331	GLY	0	-0.040	-0.034	33.945	-0.245	-0.245	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.007	-0.001	30.034	0.139	0.139	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.010	0.001	31.864	-0.090	-0.090	0.000	0.000	0.000	0.000
333	A	334	THR	0	0.014	0.003	29.955	-0.119	-0.119	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.038	0.038	28.597	-0.391	-0.391	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.001	-0.014	26.778	-0.139	-0.139	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.025	-0.015	25.816	0.445	0.445	0.000	0.000	0.000	0.000
337	A	338	ASN	0	-0.020	-0.025	23.834	-1.101	-1.101	0.000	0.000	0.000	0.000
338	A	339	PHE	0	-0.016	-0.002	21.728	0.329	0.329	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.781	-0.877	23.921	-11.325	-11.325	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.035	-0.023	25.038	0.454	0.454	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.819	0.902	23.868	9.788	9.788	0.000	0.000	0.000	0.000
342	A	343	THR	0	-0.005	-0.004	21.097	0.420	0.420	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.775	0.871	23.599	10.881	10.881	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.867	0.933	25.502	9.563	9.563	0.000	0.000	0.000	0.000
345	A	346	ASN	0	0.050	0.025	26.868	-0.323	-0.323	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.023	0.011	23.314	0.071	0.071	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.013	-0.023	22.345	-0.228	-0.228	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.858	-0.896	19.069	-15.370	-15.370	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.027	-0.036	13.006	0.016	0.016	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.906	-0.960	15.771	-17.044	-17.044	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.805	-0.911	16.723	-13.536	-13.536	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.037	-0.015	15.993	0.614	0.614	0.000	0.000	0.000	0.000
353	A	354	ILE	0	-0.020	0.005	12.842	0.242	0.242	0.000	0.000	0.000	0.000
354	A	355	ILE	0	0.054	0.024	16.634	0.606	0.606	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.029	-0.004	19.933	0.613	0.613	0.000	0.000	0.000	0.000
356	A	357	HIS	1	0.880	0.929	18.251	15.820	15.820	0.000	0.000	0.000	0.000
357	A	358	VAL	0	0.022	0.011	17.773	0.354	0.354	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.026	-0.009	20.387	0.648	0.648	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.032	0.016	23.691	0.428	0.428	0.000	0.000	0.000	0.000
360	A	361	MET	0	-0.060	-0.023	18.439	0.127	0.127	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.726	-0.866	23.605	-11.805	-11.805	0.000	0.000	0.000	0.000
362	A	363	ALA	0	-0.026	-0.005	25.267	0.461	0.461	0.000	0.000	0.000	0.000
363	A	364	MET	0	0.018	0.030	26.879	0.518	0.518	0.000	0.000	0.000	0.000
364	A	365	ALA	0	0.010	0.010	25.993	0.272	0.272	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.798	0.888	28.098	9.502	9.502	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.017	0.018	30.812	0.318	0.318	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.012	0.012	29.371	0.297	0.297	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.825	-0.897	31.186	-9.482	-9.482	0.000	0.000	0.000	0.000
369	A	370	ASN	0	-0.019	-0.028	33.382	0.206	0.206	0.000	0.000	0.000	0.000
370	A	371	ALA	0	0.049	0.036	36.056	0.284	0.284	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.014	-0.003	36.070	0.241	0.241	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.797	0.906	34.640	8.941	8.941	0.000	0.000	0.000	0.000
373	A	374	LEU	0	0.030	0.026	39.628	0.225	0.225	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.023	-0.007	40.049	0.243	0.243	0.000	0.000	0.000	0.000
375	A	376	GLN	0	-0.078	-0.042	38.582	0.113	0.113	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.917	-0.961	40.921	-7.453	-7.453	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.033	-0.013	45.118	0.217	0.217	0.000	0.000	0.000	0.000
378	A	379	PRO	0	-0.017	-0.024	46.928	0.035	0.035	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.078	0.038	45.983	0.130	0.130	0.000	0.000	0.000	0.000
380	A	381	THR	0	0.045	0.006	45.969	0.095	0.095	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.829	0.920	48.670	5.831	5.831	0.000	0.000	0.000	0.000
382	A	383	MET	0	-0.003	-0.002	51.967	0.101	0.101	0.000	0.000	0.000	0.000
383	A	384	LYS	1	0.921	0.967	46.812	6.756	6.756	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.902	0.949	52.246	5.741	5.741	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.829	-0.923	54.203	-5.518	-5.518	0.000	0.000	0.000	0.000
386	A	387	ARG	1	0.901	0.957	54.928	5.773	5.773	0.000	0.000	0.000	0.000
387	A	388	TYR	0	0.019	0.005	54.099	0.022	0.022	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.038	0.022	58.167	0.046	0.046	0.000	0.000	0.000	0.000
389	A	390	SER	0	-0.071	-0.037	60.277	0.055	0.055	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.031	-0.016	59.515	0.088	0.088	0.000	0.000	0.000	0.000
391	A	392	ASP	-1	-0.805	-0.883	57.753	-5.523	-5.523	0.000	0.000	0.000	0.000
392	A	393	SER	0	-0.075	-0.042	60.591	0.060	0.060	0.000	0.000	0.000	0.000
393	A	394	GLY	0	0.025	0.008	64.387	0.015	0.015	0.000	0.000	0.000	0.000
394	A	395	ILE	0	0.035	0.007	67.032	-0.033	-0.033	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.039	0.025	64.718	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.815	0.915	59.879	5.155	5.155	0.000	0.000	0.000	0.000
397	A	398	ASP	-1	-0.845	-0.931	63.507	-4.729	-4.729	0.000	0.000	0.000	0.000
398	A	399	PHE	0	-0.066	-0.026	62.743	0.018	0.018	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.906	-0.959	58.638	-5.432	-5.432	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.856	-0.914	60.893	-5.176	-5.176	0.000	0.000	0.000	0.000
401	A	402	GLY	0	-0.010	-0.002	62.654	0.026	0.026	0.000	0.000	0.000	0.000
402	A	403	LYS	1	0.767	0.878	64.787	4.893	4.893	0.000	0.000	0.000	0.000
403	A	404	LEU	0	-0.064	-0.020	68.092	0.091	0.091	0.000	0.000	0.000	0.000
404	A	405	THR	0	-0.005	-0.030	69.453	-0.042	-0.042	0.000	0.000	0.000	0.000
405	A	406	LEU	0	0.028	0.005	70.379	-0.013	-0.013	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-0.829	-0.910	72.352	-4.216	-4.216	0.000	0.000	0.000	0.000
407	A	408	GLN	0	0.019	0.020	73.146	0.004	0.004	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.022	0.015	69.125	0.006	0.006	0.000	0.000	0.000	0.000
409	A	410	TYR	0	-0.013	0.010	72.220	0.031	0.031	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.899	-0.969	74.991	-3.955	-3.955	0.000	0.000	0.000	0.000
411	A	412	TYR	0	-0.060	-0.025	70.531	0.013	0.013	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.022	0.000	73.786	0.013	0.013	0.000	0.000	0.000	0.000
413	A	414	LYS	1	0.873	0.936	74.348	3.947	3.947	0.000	0.000	0.000	0.000
414	A	415	LYS	1	0.922	0.959	77.861	4.076	4.076	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.059	-0.016	72.884	0.020	0.020	0.000	0.000	0.000	0.000
416	A	417	GLY	0	-0.004	0.008	76.092	0.004	0.004	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.913	-0.963	72.466	-4.427	-4.427	0.000	0.000	0.000	0.000
418	A	419	PRO	0	-0.020	-0.005	68.605	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	420	LYS	1	0.956	0.976	66.713	4.744	4.744	0.000	0.000	0.000	0.000
420	A	421	GLN	0	0.038	0.019	65.735	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	422	THR	0	-0.024	-0.013	61.131	0.005	0.005	0.000	0.000	0.000	0.000
422	A	423	SER	0	-0.017	-0.008	59.908	-0.077	-0.077	0.000	0.000	0.000	0.000
423	A	424	GLY	0	0.033	0.003	57.186	-0.031	-0.031	0.000	0.000	0.000	0.000
424	A	425	LYS	1	0.912	0.951	55.368	5.384	5.384	0.000	0.000	0.000	0.000
425	A	426	GLN	0	0.023	0.018	50.662	0.031	0.031	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.825	-0.919	51.261	-5.827	-5.827	0.000	0.000	0.000	0.000
427	A	428	LEU	0	-0.080	-0.035	51.250	-0.057	-0.057	0.000	0.000	0.000	0.000
428	A	429	TYR	0	-0.025	-0.025	48.992	-0.066	-0.066	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.830	-0.902	46.850	-6.532	-6.532	0.000	0.000	0.000	0.000
430	A	431	ALA	0	-0.004	-0.008	46.232	-0.152	-0.152	0.000	0.000	0.000	0.000
431	A	432	ILE	0	-0.053	-0.035	45.622	-0.092	-0.092	0.000	0.000	0.000	0.000
432	A	433	VAL	0	0.026	0.007	41.312	-0.155	-0.155	0.000	0.000	0.000	0.000
433	A	434	ALA	0	-0.011	-0.008	41.955	-0.178	-0.178	0.000	0.000	0.000	0.000
434	A	435	MET	0	-0.104	-0.041	42.734	-0.049	-0.049	0.000	0.000	0.000	0.000
435	A	436	TYR	0	-0.039	-0.024	40.330	0.047	0.047	0.000	0.000	0.000	0.000
436	A	437	GLN	-1	-0.833	-0.873	35.990	-8.735	-8.735	0.000	0.000	0.000	0.000

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