FMO DATABASE

FMODB ID: 9Q5G2

Calculation Name: 2CSG-A-Xray549

Preferred Name:

Target Type:

Ligand Name: citric acid | isocitric acid | succinic acid | fe (iii) ion

Ligand 3-letter code: CIT | ICT | SIN | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CSG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQM7

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7767654.224406
FMO2-HF: Nuclear repulsion	7603230.184143
FMO2-HF: Total energy	-164424.040262
FMO2-MP2: Total energy	-164903.683054

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-134.16	-125.534	5.244	-5.27	-8.599	-0.057

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.917

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	5	PHE	0	0.048	0.037	2.401	-1.679	2.612	4.628	-3.249	-5.670	-0.033
4	A	6	THR	0	-0.022	0.007	2.548	-7.133	-3.348	0.609	-1.943	-2.452	-0.024
5	A	7	HIS	0	-0.039	-0.032	4.591	2.976	3.004	-0.001	-0.012	-0.014	0.000
22	A	24	ALA	0	-0.017	-0.012	3.425	0.186	0.369	0.012	-0.052	-0.143	0.000
23	A	25	LEU	0	-0.012	-0.009	4.756	-1.119	-1.020	-0.001	-0.005	-0.092	0.000
26	A	28	GLN	0	-0.068	-0.028	4.158	2.438	2.519	-0.001	-0.006	-0.074	0.000
213	A	215	PRO	0	0.012	-0.003	4.665	0.012	0.070	-0.001	-0.002	-0.055	0.000
216	A	218	GLN	0	-0.065	-0.048	4.789	-1.189	-1.088	-0.001	-0.001	-0.099	0.000
6	A	8	GLU	-1	-0.873	-0.938	7.321	-32.612	-32.612	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.037	-0.010	9.531	2.243	2.243	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.026	0.005	11.815	-1.357	-1.357	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.010	0.004	11.380	0.396	0.396	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.014	-0.005	13.322	1.340	1.340	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.830	-0.915	14.737	-17.366	-17.366	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.005	-0.014	13.578	-1.577	-1.577	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.945	0.990	13.356	13.869	13.869	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.049	-0.023	12.782	-0.396	-0.396	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	0.003	9.376	-1.509	-1.509	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.015	-0.002	8.899	-2.675	-2.675	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.953	0.989	10.686	17.622	17.622	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.050	-0.019	5.626	0.667	0.667	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.007	0.004	6.201	-1.889	-1.889	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.843	0.913	7.165	17.841	17.841	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.026	-0.009	8.475	-0.912	-0.912	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.788	0.860	7.189	20.837	20.837	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.039	-0.017	7.288	1.323	1.323	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.005	0.003	7.962	1.291	1.291	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.009	0.004	11.367	1.488	1.488	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.882	-0.948	13.508	-14.335	-14.335	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.013	-0.015	13.010	0.178	0.178	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.022	0.001	15.682	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.055	0.027	19.425	0.309	0.309	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.050	-0.024	15.629	0.400	0.400	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.025	0.014	18.340	0.247	0.247	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.846	-0.902	19.739	-11.851	-11.851	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.778	0.854	18.008	15.006	15.006	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.002	-0.004	18.143	0.411	0.411	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.004	-0.026	21.890	0.461	0.461	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.011	-0.001	24.595	0.464	0.464	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.025	-0.006	24.319	0.476	0.476	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.007	-0.010	22.436	0.299	0.299	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.005	0.002	26.636	0.359	0.359	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.004	0.007	29.663	0.370	0.370	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.817	0.889	26.410	11.270	11.270	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.013	0.000	29.850	0.250	0.250	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.017	0.000	32.395	0.292	0.292	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.758	-0.845	32.743	-9.152	-9.152	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.028	-0.011	31.024	0.240	0.240	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.002	-0.021	35.468	0.217	0.217	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.889	-0.915	38.077	-7.237	-7.237	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.026	0.000	37.514	0.185	0.185	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.860	0.928	35.785	8.684	8.684	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.042	-0.012	41.284	0.182	0.182	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.080	-0.048	42.610	0.254	0.254	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.018	0.006	44.566	0.154	0.154	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.045	-0.025	41.541	0.080	0.080	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.063	-0.021	40.503	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.026	-0.001	34.708	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.026	-0.023	33.342	-0.299	-0.299	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.033	0.031	34.511	0.230	0.230	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.014	-0.020	37.593	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.014	0.000	37.070	0.078	0.078	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.020	0.009	40.985	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.029	0.007	41.628	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.004	0.007	44.277	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.882	-0.951	43.280	-6.815	-6.815	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.062	-0.028	38.104	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.026	-0.014	42.152	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.049	-0.022	44.749	0.133	0.133	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.012	0.008	42.049	0.031	0.031	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.035	-0.016	42.593	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.021	-0.004	37.944	0.019	0.019	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.047	0.030	40.117	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.856	-0.941	36.814	-8.489	-8.489	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.025	-0.013	35.970	-0.253	-0.253	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.039	0.019	36.603	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.886	0.931	31.789	9.227	9.227	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.011	-0.011	32.059	-0.351	-0.351	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.912	-0.954	31.968	-8.592	-8.592	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.006	-0.006	30.848	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.841	0.926	26.231	11.043	11.043	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.816	0.892	27.590	9.243	9.243	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.862	0.919	29.150	9.209	9.209	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.003	0.013	27.457	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	87	CYS	0	-0.050	-0.021	28.210	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.041	0.010	31.324	0.141	0.141	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.007	0.000	34.845	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.029	-0.004	36.827	0.103	0.103	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.769	0.861	40.158	7.088	7.088	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.028	0.006	43.742	0.055	0.055	0.000	0.000	0.000	0.000
91	A	93	HIS	1	0.732	0.845	38.749	8.028	8.028	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.035	0.011	41.477	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.041	0.015	46.434	0.041	0.041	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.905	0.928	49.836	6.195	6.195	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.939	-0.962	51.062	-5.742	-5.742	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.012	0.010	47.241	0.057	0.057	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.015	0.015	46.939	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.011	-0.002	48.207	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.017	0.017	51.033	0.029	0.029	0.000	0.000	0.000	0.000
100	A	102	TRP	0	-0.026	-0.020	44.462	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.762	-0.858	47.723	-6.876	-6.876	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.016	-0.005	48.672	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.033	-0.017	49.246	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	MET	0	-0.030	-0.004	43.820	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.033	-0.019	47.711	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.846	-0.936	50.236	-5.905	-5.905	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.050	-0.058	43.454	0.041	0.041	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.019	-0.014	44.468	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.897	-0.936	48.483	-5.900	-5.900	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.839	0.919	52.238	5.873	5.873	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.056	-0.042	48.292	0.112	0.112	0.000	0.000	0.000	0.000
112	A	114	HIS	1	0.848	0.941	49.294	5.983	5.983	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.027	0.004	42.167	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.911	-0.963	46.723	-6.527	-6.527	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.924	-0.962	48.333	-6.115	-6.115	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.038	-0.018	45.331	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.061	-0.023	38.172	-0.243	-0.243	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.960	0.966	40.858	7.679	7.679	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.023	0.016	38.634	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.004	-0.029	35.219	0.152	0.152	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.009	0.019	35.121	0.021	0.021	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.768	-0.878	29.110	-11.419	-11.419	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.054	-0.042	29.597	0.052	0.052	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.081	0.056	23.134	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.035	0.009	26.302	-0.360	-0.360	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.044	-0.025	28.288	0.230	0.230	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.014	-0.008	23.235	0.322	0.322	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.001	0.014	26.655	0.016	0.016	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.021	-0.001	29.693	0.165	0.165	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.064	-0.024	32.908	0.370	0.370	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.050	0.020	31.661	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.918	0.953	33.271	8.863	8.863	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.001	0.021	34.627	0.220	0.220	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.841	-0.913	37.587	-7.609	-7.609	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.015	0.006	39.825	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.005	-0.008	34.505	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.067	0.000	36.461	0.156	0.156	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.036	0.020	38.026	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.019	-0.018	33.418	-0.255	-0.255	0.000	0.000	0.000	0.000
140	A	142	TRP	0	0.004	-0.026	35.610	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.064	0.024	40.918	0.216	0.216	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.005	-0.020	43.314	-0.083	-0.083	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.021	0.023	45.129	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.031	-0.001	38.497	0.077	0.077	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.010	0.016	38.535	-0.294	-0.294	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.002	0.008	41.230	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.019	0.014	41.154	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.792	0.889	35.646	8.601	8.601	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.003	0.001	38.116	-0.287	-0.287	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.031	-0.014	40.215	0.117	0.117	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.926	-0.957	40.952	-7.293	-7.293	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.806	-0.925	41.575	-7.319	-7.319	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.029	0.027	36.988	-0.237	-0.237	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.019	0.007	37.051	-0.263	-0.263	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.006	0.006	37.082	-0.252	-0.252	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.003	0.004	36.976	-0.145	-0.145	0.000	0.000	0.000	0.000
157	A	159	GLN	0	-0.017	-0.026	33.154	-0.150	-0.150	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.037	-0.017	32.623	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.008	-0.014	33.218	-0.273	-0.273	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.003	0.001	30.890	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	163	ASN	0	0.007	-0.004	28.632	-0.718	-0.718	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.834	0.907	28.581	8.833	8.833	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.056	0.003	29.080	0.114	0.114	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.015	-0.012	20.295	-0.206	-0.206	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.031	-0.007	21.546	0.499	0.499	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.002	-0.013	22.868	-0.578	-0.578	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.903	-0.936	23.451	-12.474	-12.474	0.000	0.000	0.000	0.000
168	A	170	HIS	0	0.036	0.010	16.647	0.441	0.441	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.865	-0.916	16.630	-17.508	-17.508	0.000	0.000	0.000	0.000
170	A	172	GLY	0	-0.006	-0.015	19.702	0.075	0.075	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.830	0.910	21.591	12.964	12.964	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.884	0.925	23.913	11.237	11.237	0.000	0.000	0.000	0.000
173	A	175	TRP	0	0.058	0.057	15.266	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.018	-0.010	21.888	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.008	-0.007	24.912	0.391	0.391	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.012	-0.007	28.475	0.038	0.038	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.762	-0.862	30.023	-9.152	-9.152	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.054	-0.025	32.047	0.375	0.375	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.007	-0.005	30.552	-0.457	-0.457	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.020	-0.001	27.625	0.312	0.312	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.018	-0.010	31.371	0.099	0.099	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.025	-0.039	26.349	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.036	-0.020	31.378	0.171	0.171	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.805	-0.902	30.549	-10.544	-10.544	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.897	0.947	30.257	10.491	10.491	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.001	-0.007	35.818	0.029	0.029	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.894	0.960	37.108	8.129	8.129	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.854	0.916	39.766	7.011	7.011	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.830	0.920	40.226	7.662	7.662	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.079	0.046	45.205	0.047	0.047	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.007	0.006	48.866	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.009	0.010	51.277	0.054	0.054	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.062	-0.039	44.715	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.018	0.008	46.149	0.024	0.024	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.029	-0.036	41.087	-0.137	-0.137	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.928	0.953	37.783	8.284	8.284	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.027	0.033	37.875	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.088	-0.048	31.107	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.056	0.019	31.323	0.038	0.038	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.007	0.010	28.358	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.014	-0.028	25.201	-0.235	-0.235	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.006	0.005	21.306	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.791	-0.886	22.798	-12.291	-12.291	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.002	0.007	20.184	-0.333	-0.333	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.069	0.051	17.170	-1.000	-1.000	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.012	-0.009	17.283	0.305	0.305	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.031	0.011	12.848	-0.621	-0.621	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.785	-0.905	11.839	-21.434	-21.434	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.791	0.879	11.400	15.569	15.569	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.007	-0.009	9.697	-0.629	-0.629	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.004	-0.004	7.302	-4.278	-4.278	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.023	0.033	6.992	-5.396	-5.396	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.042	0.030	6.383	0.808	0.808	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.005	-0.027	9.883	2.129	2.129	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.042	-0.012	7.301	-0.873	-0.873	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.019	0.000	9.415	1.690	1.690	0.000	0.000	0.000	0.000
219	A	221	PHE	0	-0.029	-0.015	10.655	2.048	2.048	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.053	0.041	8.588	0.036	0.036	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.031	-0.025	9.593	-0.213	-0.213	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.040	-0.017	12.011	1.248	1.248	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.016	-0.025	7.221	0.535	0.535	0.000	0.000	0.000	0.000
224	A	226	ASN	0	0.037	0.020	8.501	-0.639	-0.639	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.049	0.034	10.183	1.192	1.192	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.072	-0.022	13.609	0.754	0.754	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.068	0.023	15.652	0.170	0.170	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.800	-0.872	16.784	-14.226	-14.226	0.000	0.000	0.000	0.000
229	A	231	GLN	0	-0.064	-0.045	16.768	0.284	0.284	0.000	0.000	0.000	0.000
230	A	232	TYR	0	-0.006	0.001	15.619	-0.404	-0.404	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.834	-0.919	17.410	-12.754	-12.754	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.023	-0.016	19.166	-0.506	-0.506	0.000	0.000	0.000	0.000
233	A	235	TRP	0	-0.046	-0.011	20.493	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	236	ASN	0	0.018	0.016	18.423	0.395	0.395	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.008	-0.014	19.068	-0.494	-0.494	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.011	0.011	15.791	-0.284	-0.284	0.000	0.000	0.000	0.000
237	A	239	HIS	0	0.025	0.010	12.536	-0.950	-0.950	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.825	0.901	14.625	16.346	16.346	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.060	-0.044	17.081	0.670	0.670	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.844	-0.917	12.877	-20.507	-20.507	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.062	-0.024	13.175	-1.349	-1.349	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.888	-0.945	13.757	-15.152	-15.152	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.828	-0.919	14.454	-16.675	-16.675	0.000	0.000	0.000	0.000
244	A	246	TYR	0	-0.022	-0.037	10.267	1.101	1.101	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.033	-0.026	16.851	0.833	0.833	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.031	-0.014	20.444	-0.317	-0.317	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.869	-0.944	22.858	-10.918	-10.918	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.016	-0.001	26.361	0.159	0.159	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.051	-0.015	24.973	0.264	0.264	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.060	-0.057	25.996	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.832	0.932	19.425	15.183	15.183	0.000	0.000	0.000	0.000
252	A	254	CYS	0	-0.099	-0.051	21.873	0.686	0.686	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.097	-0.075	20.873	-0.735	-0.735	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.007	-0.020	21.957	0.164	0.164	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.041	-0.013	20.313	-0.525	-0.525	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.966	0.972	22.074	12.868	12.868	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.017	-0.012	23.892	-0.358	-0.358	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.012	-0.009	25.505	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.030	-0.020	25.994	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.082	0.020	29.010	0.124	0.124	0.000	0.000	0.000	0.000
261	A	263	TRP	0	0.002	-0.004	32.768	0.036	0.036	0.000	0.000	0.000	0.000
262	A	264	THR	0	-0.018	-0.006	36.227	0.100	0.100	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.004	0.001	39.901	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.007	-0.016	42.612	0.114	0.114	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.013	-0.007	45.394	0.142	0.142	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.815	-0.888	45.876	-6.525	-6.525	0.000	0.000	0.000	0.000
267	A	269	MET	0	-0.080	-0.013	42.236	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.055	0.016	45.300	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.062	0.018	45.372	-0.151	-0.151	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.024	0.008	44.279	0.124	0.124	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.005	0.018	44.663	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.046	0.013	41.379	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.005	0.003	39.815	-0.149	-0.149	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.033	0.001	32.691	-0.133	-0.133	0.000	0.000	0.000	0.000
275	A	277	HIS	0	-0.029	-0.026	34.003	0.302	0.302	0.000	0.000	0.000	0.000
276	A	278	VAL	0	0.019	0.005	29.709	-0.293	-0.293	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.032	0.025	26.995	0.305	0.305	0.000	0.000	0.000	0.000
278	A	280	PRO	0	-0.024	-0.005	28.040	-0.352	-0.352	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.003	-0.017	24.890	0.200	0.200	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.017	0.016	23.686	-0.387	-0.387	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.785	-0.887	20.921	-12.576	-12.576	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.020	-0.004	20.316	-0.594	-0.594	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.002	0.011	16.392	-0.412	-0.412	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.045	0.022	15.971	-0.901	-0.901	0.000	0.000	0.000	0.000
285	A	287	TYR	0	0.022	0.005	16.600	-0.492	-0.492	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.030	-0.025	17.309	-0.063	-0.063	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.009	-0.013	12.542	-0.213	-0.213	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.038	0.019	13.231	-1.096	-1.096	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.816	0.903	15.380	13.796	13.796	0.000	0.000	0.000	0.000
290	A	292	PRO	0	-0.003	-0.011	14.761	0.469	0.469	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.013	-0.008	10.257	-0.550	-0.550	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.014	0.022	14.429	-0.146	-0.146	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.896	-0.958	17.499	-14.231	-14.231	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.835	-0.889	19.606	-12.874	-12.874	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.061	-0.025	18.166	0.373	0.373	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.026	0.018	18.769	-0.680	-0.680	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.807	-0.880	14.550	-19.351	-19.351	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.903	-0.973	14.621	-17.296	-17.296	0.000	0.000	0.000	0.000
299	A	301	GLU	-1	-0.938	-0.966	16.380	-13.696	-13.696	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.004	-0.009	12.511	-0.450	-0.450	0.000	0.000	0.000	0.000
301	A	303	CYS	0	-0.007	0.005	16.787	0.167	0.167	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.035	0.027	20.433	0.520	0.520	0.000	0.000	0.000	0.000
303	A	305	VAL	0	-0.055	-0.024	16.668	0.410	0.410	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.005	0.000	18.854	-0.306	-0.306	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.001	-0.014	17.311	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.024	0.025	19.362	0.713	0.713	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.818	0.909	21.411	13.020	13.020	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.004	0.022	21.559	-0.691	-0.691	0.000	0.000	0.000	0.000
309	A	311	LEU	0	0.025	0.022	17.694	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	312	PRO	0	-0.030	-0.010	21.374	0.447	0.447	0.000	0.000	0.000	0.000
311	A	313	ILE	0	-0.016	-0.029	22.165	-0.436	-0.436	0.000	0.000	0.000	0.000
312	A	314	SER	0	0.013	0.001	25.372	0.442	0.442	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.855	-0.952	27.525	-10.021	-10.021	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.042	-0.008	26.893	0.161	0.161	0.000	0.000	0.000	0.000
315	A	317	TRP	0	0.026	0.005	22.918	-0.227	-0.227	0.000	0.000	0.000	0.000
316	A	318	HIS	0	0.056	0.016	20.802	0.136	0.136	0.000	0.000	0.000	0.000
317	A	319	PRO	0	0.035	0.031	25.544	0.257	0.257	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.030	-0.013	25.910	0.312	0.312	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.001	-0.006	22.823	0.124	0.124	0.000	0.000	0.000	0.000
320	A	322	MET	0	-0.014	0.000	27.558	0.096	0.096	0.000	0.000	0.000	0.000
321	A	323	ALA	0	-0.018	-0.011	30.466	0.306	0.306	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.002	0.003	29.402	0.254	0.254	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.028	-0.001	30.352	0.059	0.059	0.000	0.000	0.000	0.000
324	A	326	THR	0	-0.051	-0.028	32.713	0.412	0.412	0.000	0.000	0.000	0.000
325	A	327	SER	0	0.013	-0.008	35.018	-0.206	-0.206	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.042	-0.003	36.517	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	329	PRO	0	0.038	0.025	38.525	0.138	0.138	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.003	-0.014	42.042	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	331	LEU	0	-0.030	-0.005	40.129	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.841	-0.913	44.679	-6.594	-6.594	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.029	-0.018	45.921	-0.157	-0.157	0.000	0.000	0.000	0.000
332	A	334	GLY	0	0.030	0.000	45.417	0.134	0.134	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.730	-0.842	42.258	-7.275	-7.275	0.000	0.000	0.000	0.000
334	A	336	SER	0	-0.032	-0.004	38.035	-0.115	-0.115	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.021	0.005	35.716	0.040	0.040	0.000	0.000	0.000	0.000
336	A	338	TRP	0	0.008	-0.011	32.159	-0.233	-0.233	0.000	0.000	0.000	0.000
337	A	339	TRP	0	-0.019	-0.023	26.881	0.447	0.447	0.000	0.000	0.000	0.000
338	A	340	HIS	0	0.034	0.013	20.801	0.095	0.095	0.000	0.000	0.000	0.000
339	A	341	CYS	0	-0.046	-0.022	20.627	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.750	-0.841	18.692	-16.888	-16.888	0.000	0.000	0.000	0.000
341	A	343	VAL	0	-0.037	-0.004	21.454	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	344	ILE	0	0.017	0.007	23.387	0.094	0.094	0.000	0.000	0.000	0.000
343	A	345	HIS	1	0.849	0.916	25.891	11.742	11.742	0.000	0.000	0.000	0.000
344	A	346	SER	0	0.028	0.017	29.062	-0.242	-0.242	0.000	0.000	0.000	0.000
345	A	347	VAL	0	-0.059	-0.030	31.956	0.141	0.141	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.023	0.028	35.628	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	349	PRO	0	-0.004	-0.002	38.311	0.051	0.051	0.000	0.000	0.000	0.000
348	A	350	VAL	0	-0.011	-0.020	40.821	0.077	0.077	0.000	0.000	0.000	0.000
349	A	351	GLU	-1	-0.927	-0.959	44.524	-6.680	-6.680	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.039	-0.018	47.863	0.096	0.096	0.000	0.000	0.000	0.000
351	A	353	GLN	0	-0.003	0.001	45.065	-0.120	-0.120	0.000	0.000	0.000	0.000
352	A	354	GLN	0	-0.022	-0.013	48.739	0.136	0.136	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.032	0.009	49.252	-0.105	-0.105	0.000	0.000	0.000	0.000
354	A	356	TRP	0	0.015	0.009	47.652	-0.049	-0.049	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.033	0.026	43.892	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.028	-0.051	42.356	-0.319	-0.319	0.000	0.000	0.000	0.000
357	A	359	VAL	0	-0.027	-0.008	37.520	0.027	0.027	0.000	0.000	0.000	0.000
358	A	360	MET	0	0.009	0.024	38.949	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	361	TYR	0	-0.017	-0.008	33.214	-0.071	-0.071	0.000	0.000	0.000	0.000
360	A	362	ILE	0	-0.028	-0.025	34.051	0.040	0.040	0.000	0.000	0.000	0.000
361	A	363	PRO	0	-0.018	0.012	29.048	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.013	0.017	29.745	0.347	0.347	0.000	0.000	0.000	0.000
363	A	365	ALA	0	0.040	0.006	26.934	-0.468	-0.468	0.000	0.000	0.000	0.000
364	A	366	PRO	0	0.010	0.032	25.309	0.344	0.344	0.000	0.000	0.000	0.000
365	A	367	MET	0	-0.014	0.010	26.703	-0.462	-0.462	0.000	0.000	0.000	0.000
366	A	368	CYS	0	0.009	0.004	21.822	0.063	0.063	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.906	-0.948	21.341	-13.901	-13.901	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.903	0.965	18.126	16.985	16.985	0.000	0.000	0.000	0.000
369	A	371	ASN	0	0.006	-0.028	22.132	-0.053	-0.053	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.015	-0.003	25.230	0.511	0.511	0.000	0.000	0.000	0.000
371	A	373	ALA	0	-0.016	-0.006	23.963	0.451	0.451	0.000	0.000	0.000	0.000
372	A	374	TYR	0	0.006	0.011	25.328	0.281	0.281	0.000	0.000	0.000	0.000
373	A	375	ALA	0	0.030	0.012	27.039	0.417	0.417	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.902	0.949	29.810	10.498	10.498	0.000	0.000	0.000	0.000
375	A	377	LYS	1	0.933	0.970	25.059	12.599	12.599	0.000	0.000	0.000	0.000
376	A	378	VAL	0	0.006	0.011	30.466	0.302	0.302	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.845	0.924	32.907	8.556	8.556	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.040	0.019	34.506	0.252	0.252	0.000	0.000	0.000	0.000
379	A	381	ALA	0	0.002	0.007	34.019	0.215	0.215	0.000	0.000	0.000	0.000
380	A	382	LEU	0	-0.002	-0.001	36.091	0.217	0.217	0.000	0.000	0.000	0.000
381	A	383	GLU	-1	-0.923	-0.952	38.705	-7.738	-7.738	0.000	0.000	0.000	0.000
382	A	384	THR	0	-0.039	-0.034	38.332	0.172	0.172	0.000	0.000	0.000	0.000
383	A	385	GLY	0	0.025	0.016	40.074	0.198	0.198	0.000	0.000	0.000	0.000
384	A	386	ALA	0	-0.025	-0.009	36.460	0.016	0.016	0.000	0.000	0.000	0.000
385	A	387	SER	0	-0.013	-0.040	33.869	0.036	0.036	0.000	0.000	0.000	0.000
386	A	388	PRO	0	-0.057	-0.021	31.360	-0.172	-0.172	0.000	0.000	0.000	0.000
387	A	389	GLY	0	0.013	-0.002	28.705	-0.107	-0.107	0.000	0.000	0.000	0.000
388	A	390	ASP	-1	-0.737	-0.794	24.768	-13.190	-13.190	0.000	0.000	0.000	0.000
389	A	391	PHE	0	-0.055	-0.032	26.950	-0.225	-0.225	0.000	0.000	0.000	0.000
390	A	392	PRO	0	0.010	0.012	29.812	0.057	0.057	0.000	0.000	0.000	0.000
391	A	393	ARG	1	0.900	0.964	31.732	9.618	9.618	0.000	0.000	0.000	0.000
392	A	394	GLU	-1	-0.876	-0.966	34.092	-8.647	-8.647	0.000	0.000	0.000	0.000
393	A	395	ASP	-1	-0.819	-0.897	36.475	-8.604	-8.604	0.000	0.000	0.000	0.000
394	A	396	TYR	0	-0.026	0.010	38.871	0.254	0.254	0.000	0.000	0.000	0.000
395	A	397	GLU	-1	-0.678	-0.810	40.101	-7.780	-7.780	0.000	0.000	0.000	0.000
396	A	398	THR	0	-0.054	-0.015	40.399	0.191	0.191	0.000	0.000	0.000	0.000
397	A	399	THR	0	-0.040	-0.026	42.935	0.131	0.131	0.000	0.000	0.000	0.000
398	A	400	TRP	0	-0.030	-0.001	44.936	0.094	0.094	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.881	-0.938	47.537	-6.200	-6.200	0.000	0.000	0.000	0.000
400	A	402	GLY	0	-0.014	-0.007	49.362	-0.055	-0.055	0.000	0.000	0.000	0.000
401	A	403	ARG	1	0.822	0.926	42.461	7.273	7.273	0.000	0.000	0.000	0.000
402	A	404	PHE	0	-0.017	-0.015	42.116	0.105	0.105	0.000	0.000	0.000	0.000
403	A	405	THR	0	-0.019	-0.042	43.717	-0.115	-0.115	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.034	0.002	40.479	-0.043	-0.043	0.000	0.000	0.000	0.000
405	A	407	ARG	1	0.890	0.940	43.460	6.290	6.290	0.000	0.000	0.000	0.000
406	A	408	ASP	-1	-0.812	-0.870	45.535	-6.694	-6.694	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.074	-0.015	39.777	-0.056	-0.056	0.000	0.000	0.000	0.000
408	A	410	ASN	0	-0.008	-0.005	42.502	0.264	0.264	0.000	0.000	0.000	0.000
409	A	411	ILE	0	0.004	-0.012	42.450	-0.133	-0.133	0.000	0.000	0.000	0.000
410	A	412	HIS	0	0.031	0.007	39.444	-0.169	-0.169	0.000	0.000	0.000	0.000
411	A	413	GLY	0	0.068	0.022	38.214	-0.242	-0.242	0.000	0.000	0.000	0.000
412	A	414	LYS	1	0.925	0.972	37.932	7.147	7.147	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.988	0.991	36.574	8.050	8.050	0.000	0.000	0.000	0.000
414	A	416	ALA	0	-0.014	0.009	33.974	-0.285	-0.285	0.000	0.000	0.000	0.000
415	A	417	LEU	0	0.000	-0.011	33.166	-0.311	-0.311	0.000	0.000	0.000	0.000
416	A	418	GLY	0	-0.047	-0.014	33.137	-0.217	-0.217	0.000	0.000	0.000	0.000
417	A	419	ILE	-1	-0.956	-0.984	34.136	-8.314	-8.314	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:3:THR)