FMO DATABASE

FMODB ID: 1954Z

Calculation Name: 2EAA-B-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid | acetic acid | calcium ion

Ligand 3-letter code: CIT | ACY | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EAA

Chain ID: B

ChEMBL ID:

UniProt ID: A4PIA0

Base Structure: X-ray

Registration Date: 2025-10-05

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	397
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6837077.714261
FMO2-HF: Nuclear repulsion	6679082.2752
FMO2-HF: Total energy	-157995.439061
FMO2-MP2: Total energy	-158464.481314

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-98.444	-88.998	13.96	-10.36	-13.044	-0.087

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.909

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	15	SER	0	-0.002	0.021	3.822	1.444	2.899	-0.021	-0.598	-0.836	0.000
295	A	307	GLN	0	-0.081	-0.066	2.094	-20.446	-18.667	6.675	-4.093	-4.360	-0.051
306	A	318	GLU	-1	-0.771	-0.905	3.373	-55.909	-54.879	0.008	-0.580	-0.458	-0.004
307	A	319	VAL	0	-0.046	-0.027	2.131	2.146	2.555	2.708	-1.150	-1.967	0.003
308	A	320	GLN	0	0.024	0.007	2.468	-32.552	-29.067	4.563	-3.430	-4.617	-0.039
309	A	321	ARG	1	0.907	0.979	3.034	58.612	59.848	0.028	-0.501	-0.763	0.004
310	A	322	TYR	0	0.050	0.029	5.132	-4.797	-4.745	-0.001	-0.008	-0.043	0.000
4	A	16	ARG	1	0.894	0.932	5.754	37.821	37.821	0.000	0.000	0.000	0.000
5	A	17	GLY	0	0.041	0.021	9.017	0.973	0.973	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.751	-0.862	12.706	-17.826	-17.826	0.000	0.000	0.000	0.000
7	A	19	ASN	0	-0.048	-0.011	9.044	2.312	2.312	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.014	0.002	9.022	-3.042	-3.042	0.000	0.000	0.000	0.000
9	A	21	PRO	0	-0.032	-0.023	9.334	2.073	2.073	0.000	0.000	0.000	0.000
10	A	22	PHE	0	0.021	-0.004	10.004	1.695	1.695	0.000	0.000	0.000	0.000
11	A	23	TYR	0	-0.061	-0.030	13.765	0.772	0.772	0.000	0.000	0.000	0.000
12	A	24	PHE	0	-0.055	-0.053	15.519	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	25	SER	0	0.018	-0.009	18.755	0.870	0.870	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.073	0.025	20.408	0.446	0.446	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.906	-0.936	22.037	-12.841	-12.841	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.904	0.949	18.162	16.187	16.187	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.761	0.874	17.202	16.119	16.119	0.000	0.000	0.000	0.000
18	A	30	PHE	0	0.068	0.052	21.827	0.149	0.149	0.000	0.000	0.000	0.000
19	A	31	HIS	0	-0.001	0.006	25.630	-0.250	-0.250	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.017	-0.013	28.619	0.061	0.061	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.059	-0.028	32.157	0.088	0.088	0.000	0.000	0.000	0.000
22	A	34	PHE	0	0.042	0.011	35.026	0.247	0.247	0.000	0.000	0.000	0.000
23	A	35	THR	0	-0.020	-0.024	36.019	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	36	ASN	0	0.053	0.025	38.119	0.031	0.031	0.000	0.000	0.000	0.000
25	A	37	GLN	0	0.017	0.012	40.509	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	38	TYR	0	-0.005	0.005	42.908	0.008	0.008	0.000	0.000	0.000	0.000
27	A	39	GLY	0	0.052	0.014	39.170	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	40	HIS	0	-0.048	-0.014	32.265	0.015	0.015	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.010	0.011	34.893	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	42	ARG	1	0.816	0.893	26.908	11.285	11.285	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.021	-0.014	28.741	0.065	0.065	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.032	0.030	22.001	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	45	HIS	0	-0.012	-0.012	21.307	0.388	0.388	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.817	0.885	22.721	12.025	12.025	0.000	0.000	0.000	0.000
35	A	47	PHE	0	0.089	0.034	19.886	-0.613	-0.613	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.765	-0.855	18.743	-14.123	-14.123	0.000	0.000	0.000	0.000
37	A	49	GLN	0	-0.048	-0.016	19.631	-0.449	-0.449	0.000	0.000	0.000	0.000
38	A	50	ARG	1	0.822	0.940	14.466	19.587	19.587	0.000	0.000	0.000	0.000
39	A	51	SER	0	0.008	-0.010	13.147	-1.620	-1.620	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.865	0.925	15.308	15.954	15.954	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.009	0.019	9.453	0.752	0.752	0.000	0.000	0.000	0.000
42	A	54	ILE	0	0.015	0.010	15.004	0.365	0.365	0.000	0.000	0.000	0.000
43	A	55	GLN	0	0.013	-0.001	18.122	0.067	0.067	0.000	0.000	0.000	0.000
44	A	56	ASN	0	0.016	-0.002	20.763	0.638	0.638	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.006	0.000	20.473	0.452	0.452	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.853	-0.907	23.570	-11.873	-11.873	0.000	0.000	0.000	0.000
47	A	59	ASN	0	-0.034	-0.019	25.238	0.248	0.248	0.000	0.000	0.000	0.000
48	A	60	TYR	0	0.045	0.023	26.034	0.402	0.402	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.781	0.874	26.425	10.897	10.897	0.000	0.000	0.000	0.000
50	A	62	VAL	0	0.054	0.028	25.506	0.198	0.198	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.032	-0.019	28.034	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.789	-0.887	27.702	-11.229	-11.229	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.013	-0.020	31.568	0.127	0.127	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.852	0.933	31.907	9.790	9.790	0.000	0.000	0.000	0.000
55	A	67	SER	0	-0.031	-0.021	36.175	0.021	0.021	0.000	0.000	0.000	0.000
56	A	68	LYS	1	1.011	1.004	39.915	7.332	7.332	0.000	0.000	0.000	0.000
57	A	69	PRO	0	-0.001	0.030	42.630	0.019	0.019	0.000	0.000	0.000	0.000
58	A	70	ASN	0	0.006	0.010	45.555	0.092	0.092	0.000	0.000	0.000	0.000
59	A	71	THR	0	0.005	0.001	43.878	0.043	0.043	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.035	-0.019	46.191	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.042	-0.005	40.179	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	74	LEU	0	0.029	0.002	44.129	0.087	0.087	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.016	-0.006	45.411	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	76	HIS	1	0.859	0.936	40.129	7.662	7.662	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.026	0.041	43.714	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	78	ALA	0	0.055	0.019	38.729	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.812	-0.883	38.734	-8.200	-8.200	0.000	0.000	0.000	0.000
68	A	80	ALA	0	-0.009	-0.022	35.142	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.802	-0.881	36.123	-8.126	-8.126	0.000	0.000	0.000	0.000
70	A	82	PHE	0	0.004	-0.011	34.664	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.003	0.005	32.444	0.206	0.206	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.024	-0.011	33.924	-0.316	-0.316	0.000	0.000	0.000	0.000
73	A	85	VAL	0	0.026	-0.011	32.705	0.151	0.151	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.003	0.004	34.843	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.043	-0.014	29.671	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.071	-0.059	33.710	0.226	0.226	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.120	0.080	36.103	0.095	0.095	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.762	0.836	39.888	6.926	6.926	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.023	0.002	41.620	0.013	0.013	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.017	-0.006	43.647	0.097	0.097	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.020	0.000	41.969	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.009	0.000	45.339	0.191	0.191	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.003	0.008	44.013	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.023	-0.031	47.874	0.167	0.167	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.029	-0.011	49.930	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	98	PRO	0	-0.019	-0.027	51.805	0.058	0.058	0.000	0.000	0.000	0.000
87	A	99	ASP	-1	-0.898	-0.941	54.593	-5.639	-5.639	0.000	0.000	0.000	0.000
88	A	100	SER	0	-0.028	-0.005	54.894	0.052	0.052	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.929	0.954	52.411	5.695	5.695	0.000	0.000	0.000	0.000
90	A	102	ASP	-1	-0.877	-0.915	49.773	-6.094	-6.094	0.000	0.000	0.000	0.000
91	A	103	SER	0	-0.024	-0.025	49.545	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	104	TYR	0	-0.006	-0.010	46.215	0.052	0.052	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.010	-0.006	46.192	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.068	-0.025	40.183	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.764	-0.858	42.160	-7.110	-7.110	0.000	0.000	0.000	0.000
96	A	108	GLN	0	0.084	0.039	35.240	0.001	0.001	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.019	-0.007	35.321	0.046	0.046	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.066	-0.040	36.367	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	111	ALA	0	-0.012	-0.003	35.748	-0.190	-0.190	0.000	0.000	0.000	0.000
100	A	112	GLN	0	0.001	-0.012	37.640	0.221	0.221	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.804	0.908	37.366	7.983	7.983	0.000	0.000	0.000	0.000
102	A	114	ILE	0	-0.033	-0.017	39.090	0.246	0.246	0.000	0.000	0.000	0.000
103	A	115	PRO	0	0.038	0.026	39.890	-0.194	-0.194	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.029	0.031	39.576	0.085	0.085	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.031	-0.013	41.256	0.156	0.156	0.000	0.000	0.000	0.000
106	A	118	THR	0	-0.044	-0.033	43.885	0.227	0.227	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.010	-0.010	44.532	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	120	PHE	0	-0.026	-0.018	39.776	0.002	0.002	0.000	0.000	0.000	0.000
109	A	121	PHE	0	0.000	0.001	45.480	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.024	-0.010	39.732	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.047	0.015	44.368	0.009	0.009	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.007	0.007	42.796	0.004	0.004	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.029	-0.018	44.851	0.129	0.129	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.818	-0.906	45.007	-6.855	-6.855	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.916	-0.964	46.976	-6.258	-6.258	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.097	-0.052	46.199	0.069	0.069	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.904	-0.945	40.792	-7.926	-7.926	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.015	-0.015	38.436	0.193	0.193	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.039	0.000	38.628	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.780	0.859	29.700	10.150	10.150	0.000	0.000	0.000	0.000
121	A	133	ILE	0	-0.014	-0.007	34.977	0.039	0.039	0.000	0.000	0.000	0.000
122	A	134	ILE	0	0.015	0.017	27.440	-0.201	-0.201	0.000	0.000	0.000	0.000
123	A	135	LYS	1	0.913	0.956	31.823	9.148	9.148	0.000	0.000	0.000	0.000
124	A	136	LEU	0	-0.005	0.019	27.646	-0.358	-0.358	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.012	-0.005	30.508	0.399	0.399	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.034	0.018	30.830	-0.436	-0.436	0.000	0.000	0.000	0.000
127	A	139	PRO	0	-0.077	-0.032	31.592	0.354	0.354	0.000	0.000	0.000	0.000
128	A	140	VAL	0	0.016	0.016	34.446	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	141	ASN	0	-0.059	-0.041	37.466	0.131	0.131	0.000	0.000	0.000	0.000
130	A	142	ASN	0	-0.030	-0.031	32.513	-0.277	-0.277	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.064	0.041	30.076	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	144	HIS	0	-0.051	-0.043	27.384	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.870	0.928	29.429	9.470	9.470	0.000	0.000	0.000	0.000
134	A	146	PHE	0	0.045	0.042	32.229	0.060	0.060	0.000	0.000	0.000	0.000
135	A	147	GLN	0	-0.044	-0.030	35.647	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.846	-0.936	37.868	-8.218	-8.218	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.036	-0.020	40.205	0.099	0.099	0.000	0.000	0.000	0.000
138	A	150	PHE	0	0.023	-0.012	40.813	0.078	0.078	0.000	0.000	0.000	0.000
139	A	151	LEU	0	0.006	0.006	45.838	0.078	0.078	0.000	0.000	0.000	0.000
140	A	152	SER	0	-0.004	0.010	48.009	0.122	0.122	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.005	-0.007	49.713	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.076	-0.050	47.495	0.021	0.021	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.822	-0.905	49.093	-6.290	-6.290	0.000	0.000	0.000	0.000
144	A	156	ALA	0	-0.052	-0.012	43.779	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	157	GLN	0	-0.050	-0.026	44.587	-0.127	-0.127	0.000	0.000	0.000	0.000
146	A	158	GLN	0	0.038	0.031	46.615	0.242	0.242	0.000	0.000	0.000	0.000
147	A	159	SER	0	0.012	0.009	48.238	-0.117	-0.117	0.000	0.000	0.000	0.000
148	A	160	TYR	0	0.012	-0.006	47.300	0.040	0.040	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.012	0.005	49.587	0.057	0.057	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.887	0.944	51.889	5.936	5.936	0.000	0.000	0.000	0.000
151	A	163	GLY	0	-0.030	0.000	51.508	0.027	0.027	0.000	0.000	0.000	0.000
152	A	164	PHE	0	-0.029	0.001	52.287	0.043	0.043	0.000	0.000	0.000	0.000
153	A	165	SER	0	-0.001	-0.012	55.839	0.047	0.047	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.929	0.961	58.900	5.174	5.174	0.000	0.000	0.000	0.000
155	A	167	ASN	0	0.076	0.034	62.072	0.055	0.055	0.000	0.000	0.000	0.000
156	A	168	ILE	0	0.002	0.018	58.639	0.043	0.043	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.013	0.011	57.143	0.005	0.005	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.859	-0.942	61.101	-4.855	-4.855	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.022	-0.016	64.340	0.050	0.050	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.076	-0.046	60.717	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.069	-0.051	58.061	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.954	-0.952	64.061	-4.564	-4.564	0.000	0.000	0.000	0.000
163	A	175	SER	0	-0.022	-0.025	66.013	0.042	0.042	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.823	-0.914	66.829	-4.760	-4.760	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.014	-0.027	59.414	-0.080	-0.080	0.000	0.000	0.000	0.000
166	A	178	LYS	1	0.910	0.960	63.551	4.512	4.512	0.000	0.000	0.000	0.000
167	A	179	GLU	-1	-0.838	-0.896	64.870	-4.829	-4.829	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.025	0.016	60.114	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	181	ASN	0	-0.011	-0.012	58.875	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	182	ARG	1	0.867	0.927	60.043	4.803	4.803	0.000	0.000	0.000	0.000
171	A	183	VAL	0	-0.025	-0.007	61.019	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.012	-0.002	56.963	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	185	PHE	0	-0.075	-0.030	55.469	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	186	GLY	0	0.135	0.071	55.600	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	187	GLU	-1	-0.821	-0.876	56.572	-5.334	-5.334	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.803	-0.892	52.641	-6.177	-6.177	0.000	0.000	0.000	0.000
177	A	189	ARG	1	0.644	0.776	55.782	5.240	5.240	0.000	0.000	0.000	0.000
178	A	190	GLN	0	-0.045	-0.025	58.739	0.106	0.106	0.000	0.000	0.000	0.000
179	A	191	GLN	0	-0.015	0.009	55.074	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	192	GLN	0	-0.011	-0.008	51.683	0.151	0.151	0.000	0.000	0.000	0.000
181	A	193	GLN	0	-0.142	-0.086	56.867	0.060	0.060	0.000	0.000	0.000	0.000
182	A	194	GLY	0	-0.049	-0.043	60.090	0.018	0.018	0.000	0.000	0.000	0.000
183	A	195	GLU	-1	-0.871	-0.911	59.576	-5.307	-5.307	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.773	-0.876	54.437	-5.848	-5.848	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.039	-0.026	57.567	0.014	0.014	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.708	0.830	51.940	6.060	6.060	0.000	0.000	0.000	0.000
187	A	199	GLU	-1	-0.893	-0.941	50.301	-6.113	-6.113	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.893	-0.944	46.488	-6.908	-6.908	0.000	0.000	0.000	0.000
189	A	201	GLY	0	-0.016	-0.039	45.264	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.020	-0.004	41.850	0.082	0.082	0.000	0.000	0.000	0.000
191	A	203	ILE	0	-0.040	-0.007	39.538	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	204	VAL	0	0.067	0.041	44.207	0.016	0.016	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.909	-0.966	47.025	-6.714	-6.714	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.044	-0.011	49.056	0.144	0.144	0.000	0.000	0.000	0.000
195	A	207	LYS	1	1.001	0.989	52.056	5.451	5.451	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.907	0.922	50.421	6.263	6.263	0.000	0.000	0.000	0.000
197	A	209	GLU	-1	-0.948	-0.972	55.172	-5.391	-5.391	0.000	0.000	0.000	0.000
198	A	210	GLN	0	0.043	0.020	54.656	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	211	ILE	0	0.008	0.025	49.640	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.035	-0.035	53.142	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.843	-0.919	55.882	-5.346	-5.346	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.018	-0.011	51.142	0.013	0.013	0.000	0.000	0.000	0.000
203	A	215	MET	0	-0.024	-0.009	50.874	-0.129	-0.129	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.767	0.900	53.427	5.381	5.381	0.000	0.000	0.000	0.000
205	A	217	HIS	0	-0.008	-0.012	55.481	0.041	0.041	0.000	0.000	0.000	0.000
206	A	218	ALA	0	-0.016	0.005	50.215	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.904	0.950	50.273	6.146	6.146	0.000	0.000	0.000	0.000
208	A	220	SER	0	0.024	0.003	48.840	-0.173	-0.173	0.000	0.000	0.000	0.000
209	A	221	SER	0	-0.006	0.001	44.907	0.031	0.031	0.000	0.000	0.000	0.000
210	A	222	SER	0	-0.092	-0.066	47.197	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	223	ARG	1	1.010	0.987	45.259	6.712	6.712	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.889	0.958	47.018	5.877	5.877	0.000	0.000	0.000	0.000
213	A	225	GLU	-1	-0.859	-0.898	50.263	-5.937	-5.937	0.000	0.000	0.000	0.000
214	A	226	LEU	0	-0.014	-0.015	49.702	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.003	0.006	45.159	0.083	0.083	0.000	0.000	0.000	0.000
216	A	228	SER	0	0.017	-0.007	48.158	0.047	0.047	0.000	0.000	0.000	0.000
217	A	229	GLN	0	-0.064	-0.041	44.110	-0.272	-0.272	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.874	-0.933	43.506	-6.829	-6.829	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.819	-0.873	44.920	-6.428	-6.428	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.014	0.012	42.322	-0.151	-0.151	0.000	0.000	0.000	0.000
221	A	233	PHE	0	-0.019	-0.008	36.512	0.119	0.119	0.000	0.000	0.000	0.000
222	A	234	ASN	0	0.031	-0.012	38.184	-0.348	-0.348	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.034	0.022	32.023	0.145	0.145	0.000	0.000	0.000	0.000
224	A	236	ARG	1	0.858	0.939	33.594	9.070	9.070	0.000	0.000	0.000	0.000
225	A	237	ASN	0	-0.034	-0.012	37.486	0.117	0.117	0.000	0.000	0.000	0.000
226	A	238	SER	0	-0.061	-0.029	36.909	0.131	0.131	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.928	0.943	36.968	8.321	8.321	0.000	0.000	0.000	0.000
228	A	240	PRO	0	-0.011	0.002	33.650	-0.098	-0.098	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.020	-0.002	29.200	0.260	0.260	0.000	0.000	0.000	0.000
230	A	242	TYR	0	0.012	0.009	26.424	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.038	-0.007	31.400	0.013	0.013	0.000	0.000	0.000	0.000
232	A	244	ASN	0	-0.063	-0.029	29.263	0.156	0.156	0.000	0.000	0.000	0.000
233	A	245	LYS	1	0.956	0.987	32.667	9.371	9.371	0.000	0.000	0.000	0.000
234	A	246	PHE	0	0.029	0.011	27.930	0.130	0.130	0.000	0.000	0.000	0.000
235	A	247	GLY	0	0.099	0.048	28.557	-0.253	-0.253	0.000	0.000	0.000	0.000
236	A	248	ARG	1	0.795	0.885	29.612	9.275	9.275	0.000	0.000	0.000	0.000
237	A	249	TRP	0	0.014	-0.006	23.045	-0.264	-0.264	0.000	0.000	0.000	0.000
238	A	250	TYR	0	-0.031	-0.008	30.152	0.249	0.249	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.762	-0.841	27.919	-11.347	-11.347	0.000	0.000	0.000	0.000
240	A	252	MET	0	-0.052	-0.004	32.096	0.306	0.306	0.000	0.000	0.000	0.000
241	A	253	THR	0	0.022	-0.022	31.181	-0.198	-0.198	0.000	0.000	0.000	0.000
242	A	254	PRO	0	0.065	0.046	32.173	0.297	0.297	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.822	-0.904	33.243	-9.082	-9.082	0.000	0.000	0.000	0.000
244	A	256	LYS	1	0.862	0.934	34.544	9.084	9.084	0.000	0.000	0.000	0.000
245	A	257	ASN	0	0.057	0.023	37.698	0.099	0.099	0.000	0.000	0.000	0.000
246	A	258	PRO	0	0.025	0.021	38.352	-0.190	-0.190	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.029	0.005	38.865	-0.228	-0.228	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.002	0.005	33.743	-0.163	-0.163	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.860	0.930	34.583	8.096	8.096	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.905	-0.950	36.277	-8.107	-8.107	0.000	0.000	0.000	0.000
251	A	263	LEU	0	-0.016	-0.004	32.789	-0.093	-0.093	0.000	0.000	0.000	0.000
252	A	264	ASP	-1	-0.802	-0.888	30.215	-10.494	-10.494	0.000	0.000	0.000	0.000
253	A	265	VAL	0	-0.010	-0.012	29.188	-0.469	-0.469	0.000	0.000	0.000	0.000
254	A	266	PHE	0	-0.048	-0.021	24.623	0.297	0.297	0.000	0.000	0.000	0.000
255	A	267	ILE	0	-0.023	-0.002	29.169	-0.273	-0.273	0.000	0.000	0.000	0.000
256	A	268	SER	0	-0.012	-0.038	26.985	0.181	0.181	0.000	0.000	0.000	0.000
257	A	269	SER	0	-0.035	-0.014	28.962	0.005	0.005	0.000	0.000	0.000	0.000
258	A	270	VAL	0	-0.007	-0.004	25.653	0.272	0.272	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.730	-0.830	28.526	-9.623	-9.623	0.000	0.000	0.000	0.000
260	A	272	MET	0	-0.056	-0.028	22.733	-0.127	-0.127	0.000	0.000	0.000	0.000
261	A	273	LYS	1	0.851	0.946	28.300	10.181	10.181	0.000	0.000	0.000	0.000
262	A	274	GLU	-1	-0.907	-0.952	27.525	-11.282	-11.282	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.024	0.011	25.538	0.328	0.328	0.000	0.000	0.000	0.000
264	A	276	ALA	0	-0.051	-0.012	25.695	0.000	0.000	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.013	-0.002	18.669	-0.582	-0.582	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.041	-0.021	20.804	0.646	0.646	0.000	0.000	0.000	0.000
267	A	279	LEU	0	0.004	-0.010	19.741	-0.850	-0.850	0.000	0.000	0.000	0.000
268	A	280	PRO	0	0.009	0.004	15.626	0.011	0.011	0.000	0.000	0.000	0.000
269	A	281	HIS	0	-0.033	-0.021	17.434	1.016	1.016	0.000	0.000	0.000	0.000
270	A	282	TYR	0	0.058	0.042	16.792	-0.827	-0.827	0.000	0.000	0.000	0.000
271	A	283	ASN	0	0.039	0.013	18.506	1.468	1.468	0.000	0.000	0.000	0.000
272	A	284	SER	0	0.035	0.013	20.297	-0.470	-0.470	0.000	0.000	0.000	0.000
273	A	285	LYS	1	0.823	0.905	21.901	10.636	10.636	0.000	0.000	0.000	0.000
274	A	286	ALA	0	-0.012	0.011	23.224	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	287	ILE	0	-0.026	-0.009	19.283	-0.729	-0.729	0.000	0.000	0.000	0.000
276	A	288	VAL	0	-0.025	-0.014	20.140	0.703	0.703	0.000	0.000	0.000	0.000
277	A	289	ILE	0	0.004	0.015	20.201	-0.864	-0.864	0.000	0.000	0.000	0.000
278	A	290	MET	0	-0.038	-0.021	20.157	0.427	0.427	0.000	0.000	0.000	0.000
279	A	291	VAL	0	0.039	0.006	22.528	-0.422	-0.422	0.000	0.000	0.000	0.000
280	A	292	ILE	0	-0.013	-0.001	22.090	0.242	0.242	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.052	-0.029	25.501	0.304	0.304	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.827	-0.908	28.910	-9.346	-9.346	0.000	0.000	0.000	0.000
283	A	295	GLY	0	0.053	0.027	27.748	-0.116	-0.116	0.000	0.000	0.000	0.000
284	A	296	GLU	-1	-0.888	-0.960	23.142	-12.336	-12.336	0.000	0.000	0.000	0.000
285	A	297	ALA	0	-0.047	-0.024	20.904	0.178	0.178	0.000	0.000	0.000	0.000
286	A	298	LYS	1	0.860	0.934	16.253	16.936	16.936	0.000	0.000	0.000	0.000
287	A	299	ILE	0	-0.014	-0.001	14.455	0.553	0.553	0.000	0.000	0.000	0.000
288	A	300	GLU	-1	-0.911	-0.955	11.536	-27.277	-27.277	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.010	0.014	10.872	1.293	1.293	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.055	-0.035	7.550	-3.803	-3.803	0.000	0.000	0.000	0.000
291	A	303	GLY	0	0.060	0.029	7.170	2.959	2.959	0.000	0.000	0.000	0.000
292	A	304	LEU	0	-0.028	-0.027	6.896	-2.351	-2.351	0.000	0.000	0.000	0.000
293	A	305	SER	0	-0.073	-0.023	5.723	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	306	ASP	-1	-0.802	-0.896	5.530	-39.800	-39.800	0.000	0.000	0.000	0.000
296	A	308	GLN	0	0.031	0.043	6.249	0.618	0.618	0.000	0.000	0.000	0.000
297	A	309	GLN	0	-0.044	-0.007	5.329	5.503	5.503	0.000	0.000	0.000	0.000
298	A	310	GLN	0	-0.021	-0.040	8.025	1.337	1.337	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.782	0.883	6.941	24.608	24.608	0.000	0.000	0.000	0.000
300	A	312	GLN	0	0.003	-0.005	7.093	3.754	3.754	0.000	0.000	0.000	0.000
301	A	313	GLN	0	-0.089	-0.043	8.648	3.181	3.181	0.000	0.000	0.000	0.000
302	A	314	GLU	-1	-0.875	-0.913	11.353	-19.856	-19.856	0.000	0.000	0.000	0.000
303	A	315	GLU	-1	-0.851	-0.931	9.590	-21.218	-21.218	0.000	0.000	0.000	0.000
304	A	316	SER	0	-0.064	-0.023	12.265	1.256	1.256	0.000	0.000	0.000	0.000
305	A	317	LEU	0	0.001	0.004	9.118	0.161	0.161	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.867	0.929	8.079	33.217	33.217	0.000	0.000	0.000	0.000
312	A	324	ALA	0	-0.015	-0.014	10.512	-0.574	-0.574	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.889	-0.923	13.731	-18.047	-18.047	0.000	0.000	0.000	0.000
314	A	326	LEU	0	-0.053	-0.019	17.118	-0.132	-0.132	0.000	0.000	0.000	0.000
315	A	327	SER	0	0.040	0.009	20.059	0.417	0.417	0.000	0.000	0.000	0.000
316	A	328	GLU	-1	-0.814	-0.919	23.687	-10.306	-10.306	0.000	0.000	0.000	0.000
317	A	329	ASP	-1	-0.811	-0.892	26.294	-10.640	-10.640	0.000	0.000	0.000	0.000
318	A	330	ASP	-1	-0.788	-0.856	20.878	-15.012	-15.012	0.000	0.000	0.000	0.000
319	A	331	VAL	0	-0.019	-0.015	20.977	0.213	0.213	0.000	0.000	0.000	0.000
320	A	332	PHE	0	-0.021	-0.025	13.010	-1.123	-1.123	0.000	0.000	0.000	0.000
321	A	333	VAL	0	-0.030	-0.007	16.961	0.897	0.897	0.000	0.000	0.000	0.000
322	A	334	ILE	0	0.001	-0.003	15.640	-1.414	-1.414	0.000	0.000	0.000	0.000
323	A	335	PRO	0	-0.002	-0.001	13.569	1.183	1.183	0.000	0.000	0.000	0.000
324	A	336	ALA	0	0.034	0.027	16.594	-0.082	-0.082	0.000	0.000	0.000	0.000
325	A	337	ALA	0	-0.020	-0.028	16.817	-0.754	-0.754	0.000	0.000	0.000	0.000
326	A	338	TYR	0	-0.051	-0.038	10.613	-0.424	-0.424	0.000	0.000	0.000	0.000
327	A	339	PRO	0	-0.047	-0.020	11.880	0.853	0.853	0.000	0.000	0.000	0.000
328	A	340	VAL	0	0.008	-0.005	12.600	-1.784	-1.784	0.000	0.000	0.000	0.000
329	A	341	ALA	0	-0.008	0.006	14.652	1.157	1.157	0.000	0.000	0.000	0.000
330	A	342	ILE	0	0.016	0.001	15.973	-0.870	-0.870	0.000	0.000	0.000	0.000
331	A	343	ASN	0	0.004	-0.004	18.615	1.244	1.244	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.028	0.023	20.383	-0.390	-0.390	0.000	0.000	0.000	0.000
333	A	345	THR	0	-0.012	-0.030	21.099	-0.044	-0.044	0.000	0.000	0.000	0.000
334	A	346	SER	0	0.064	0.037	24.118	0.156	0.156	0.000	0.000	0.000	0.000
335	A	347	ASN	0	-0.014	-0.017	27.398	-0.301	-0.301	0.000	0.000	0.000	0.000
336	A	348	LEU	0	0.011	0.030	23.737	-0.095	-0.095	0.000	0.000	0.000	0.000
337	A	349	ASN	0	-0.021	-0.018	28.162	0.255	0.255	0.000	0.000	0.000	0.000
338	A	350	PHE	0	0.024	0.011	23.192	-0.277	-0.277	0.000	0.000	0.000	0.000
339	A	351	PHE	0	0.036	0.007	26.667	0.424	0.424	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.001	-0.007	24.389	-0.577	-0.577	0.000	0.000	0.000	0.000
341	A	353	PHE	0	0.050	0.028	25.767	0.530	0.530	0.000	0.000	0.000	0.000
342	A	354	GLY	0	0.010	0.004	24.686	-0.620	-0.620	0.000	0.000	0.000	0.000
343	A	355	ILE	0	0.035	0.012	24.728	0.540	0.540	0.000	0.000	0.000	0.000
344	A	356	ASN	0	-0.002	-0.003	24.358	-0.093	-0.093	0.000	0.000	0.000	0.000
345	A	357	ALA	0	-0.022	0.008	26.717	-0.233	-0.233	0.000	0.000	0.000	0.000
346	A	358	GLU	-1	-0.933	-0.981	28.516	-8.917	-8.917	0.000	0.000	0.000	0.000
347	A	359	ASN	0	-0.043	-0.039	29.920	-0.169	-0.169	0.000	0.000	0.000	0.000
348	A	360	ASN	0	0.010	0.013	24.234	-0.545	-0.545	0.000	0.000	0.000	0.000
349	A	361	GLN	0	-0.040	-0.020	25.717	0.215	0.215	0.000	0.000	0.000	0.000
350	A	362	ARG	1	0.785	0.876	22.503	11.317	11.317	0.000	0.000	0.000	0.000
351	A	363	ASN	0	-0.018	0.001	21.471	0.585	0.585	0.000	0.000	0.000	0.000
352	A	364	PHE	0	0.023	-0.012	20.818	-0.684	-0.684	0.000	0.000	0.000	0.000
353	A	365	LEU	0	0.003	-0.005	16.106	0.191	0.191	0.000	0.000	0.000	0.000
354	A	366	ALA	0	0.005	0.003	20.129	-0.159	-0.159	0.000	0.000	0.000	0.000
355	A	367	GLY	0	0.014	0.004	22.254	0.190	0.190	0.000	0.000	0.000	0.000
356	A	368	GLY	0	0.031	0.017	25.847	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	369	LYS	1	0.835	0.910	28.155	10.146	10.146	0.000	0.000	0.000	0.000
358	A	370	ASP	-1	-0.806	-0.886	27.008	-10.589	-10.589	0.000	0.000	0.000	0.000
359	A	371	ASN	0	0.005	0.013	23.497	-0.791	-0.791	0.000	0.000	0.000	0.000
360	A	372	VAL	0	0.077	0.043	21.407	0.311	0.311	0.000	0.000	0.000	0.000
361	A	373	MET	0	0.001	-0.009	19.975	-0.086	-0.086	0.000	0.000	0.000	0.000
362	A	374	SER	0	-0.120	-0.065	23.605	0.334	0.334	0.000	0.000	0.000	0.000
363	A	375	GLU	-1	-0.926	-0.955	26.804	-9.649	-9.649	0.000	0.000	0.000	0.000
364	A	376	ILE	0	-0.063	-0.019	22.598	0.072	0.072	0.000	0.000	0.000	0.000
365	A	377	PRO	0	0.008	0.007	27.142	0.049	0.049	0.000	0.000	0.000	0.000
366	A	378	THR	0	0.010	-0.020	28.270	-0.272	-0.272	0.000	0.000	0.000	0.000
367	A	379	GLU	-1	-0.897	-0.968	28.473	-9.780	-9.780	0.000	0.000	0.000	0.000
368	A	380	VAL	0	0.007	0.004	24.860	-0.184	-0.184	0.000	0.000	0.000	0.000
369	A	381	LEU	0	-0.042	-0.014	23.618	-0.626	-0.626	0.000	0.000	0.000	0.000
370	A	382	GLU	-1	-0.880	-0.949	23.762	-10.983	-10.983	0.000	0.000	0.000	0.000
371	A	383	VAL	0	-0.016	-0.002	24.254	-0.091	-0.091	0.000	0.000	0.000	0.000
372	A	384	SER	0	-0.049	-0.020	20.380	-0.488	-0.488	0.000	0.000	0.000	0.000
373	A	385	PHE	0	-0.046	-0.027	17.393	-0.975	-0.975	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.014	0.005	18.026	0.495	0.495	0.000	0.000	0.000	0.000
375	A	387	ALA	0	-0.075	-0.027	20.960	0.556	0.556	0.000	0.000	0.000	0.000
376	A	388	SER	0	0.075	0.035	23.909	-0.110	-0.110	0.000	0.000	0.000	0.000
377	A	389	GLY	0	0.064	0.030	26.745	-0.210	-0.210	0.000	0.000	0.000	0.000
378	A	390	LYS	1	0.950	0.971	27.918	9.080	9.080	0.000	0.000	0.000	0.000
379	A	391	LYS	1	0.886	0.928	25.958	11.439	11.439	0.000	0.000	0.000	0.000
380	A	392	VAL	0	0.026	0.026	22.738	-0.203	-0.203	0.000	0.000	0.000	0.000
381	A	393	GLU	-1	-0.798	-0.880	25.100	-10.097	-10.097	0.000	0.000	0.000	0.000
382	A	394	LYS	0	-0.045	-0.011	28.075	0.027	0.027	0.000	0.000	0.000	0.000
383	A	395	LEU	0	-0.044	-0.025	20.934	0.127	0.127	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.016	0.012	23.686	-0.083	-0.083	0.000	0.000	0.000	0.000
385	A	397	LYS	1	0.929	0.960	25.536	9.657	9.657	0.000	0.000	0.000	0.000
386	A	398	LYS	1	0.861	0.936	26.294	11.317	11.317	0.000	0.000	0.000	0.000
387	A	399	GLN	0	0.016	0.019	24.952	0.511	0.511	0.000	0.000	0.000	0.000
388	A	400	SER	0	0.054	0.021	27.499	0.011	0.011	0.000	0.000	0.000	0.000
389	A	401	GLU	-1	-0.924	-0.950	27.942	-9.796	-9.796	0.000	0.000	0.000	0.000
390	A	402	SER	0	-0.005	-0.027	27.497	-0.264	-0.264	0.000	0.000	0.000	0.000
391	A	403	HIS	1	0.794	0.895	25.008	11.214	11.214	0.000	0.000	0.000	0.000
392	A	404	PHE	0	0.024	0.011	24.194	-0.515	-0.515	0.000	0.000	0.000	0.000
393	A	405	VAL	0	-0.020	-0.009	23.524	0.505	0.505	0.000	0.000	0.000	0.000
394	A	406	ASP	-1	-0.835	-0.919	25.764	-11.723	-11.723	0.000	0.000	0.000	0.000
395	A	407	ALA	0	-0.018	-0.022	21.994	-0.383	-0.383	0.000	0.000	0.000	0.000
396	A	408	GLN	0	-0.126	-0.061	22.222	-1.082	-1.082	0.000	0.000	0.000	0.000
397	A	409	PRO	-1	-0.926	-0.944	24.371	-11.243	-11.243	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)