FMO DATABASE

FMODB ID: QLG9Y

Calculation Name: 4FR2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nickel (ii) ion

Ligand 3-letter code: NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FR2

Chain ID: A

ChEMBL ID:

UniProt ID: A0NIJ1

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	383
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6287549.340201
FMO2-HF: Nuclear repulsion	6141217.463458
FMO2-HF: Total energy	-146331.876743
FMO2-MP2: Total energy	-146754.939233

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-297.714	-293.185	6.736	-6.536	-4.729	-0.085

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.695 / q_NPA : 0.829

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	7	ASP	-1	-0.968	-1.000	1.957	-86.945	-82.455	6.737	-6.521	-4.706	-0.085
4	A	8	PHE	0	-0.009	0.006	4.845	5.222	5.261	-0.001	-0.015	-0.023	0.000
5	A	9	LEU	0	-0.037	-0.011	8.186	2.676	2.676	0.000	0.000	0.000	0.000
6	A	10	MET	0	0.011	-0.004	11.433	1.512	1.512	0.000	0.000	0.000	0.000
7	A	11	PRO	0	-0.006	0.014	15.027	-0.253	-0.253	0.000	0.000	0.000	0.000
8	A	12	SER	0	-0.013	-0.001	17.201	0.162	0.162	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.064	-0.031	18.694	0.526	0.526	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.063	0.018	19.159	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.060	-0.027	23.234	0.294	0.294	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.091	0.027	24.807	0.141	0.141	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.002	0.016	29.001	0.220	0.220	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.000	-0.010	32.633	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.026	-0.014	35.906	0.079	0.079	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.021	0.012	29.550	0.058	0.058	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.037	0.019	32.572	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	22	SER	0	-0.092	-0.054	34.345	0.063	0.063	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.844	0.898	31.667	9.531	9.531	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.048	0.021	27.779	-0.143	-0.143	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.037	0.033	31.608	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.889	-0.922	34.251	-9.253	-9.253	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.906	0.929	27.669	11.072	11.072	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.049	0.033	30.181	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.884	0.944	31.356	8.318	8.318	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.073	-0.032	31.111	0.021	0.021	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.003	0.002	25.666	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	32	GLY	0	-0.011	0.007	29.637	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.007	0.022	27.201	0.136	0.136	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.756	0.838	32.631	9.389	9.389	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.841	0.908	34.862	8.202	8.202	0.000	0.000	0.000	0.000
32	A	36	PRO	0	0.010	0.033	32.350	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.016	0.016	31.818	0.333	0.333	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.052	-0.035	32.539	-0.277	-0.277	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.010	-0.009	30.723	0.244	0.244	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.018	-0.026	32.617	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.757	-0.886	34.855	-8.638	-8.638	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.950	0.963	36.822	7.923	7.923	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.050	-0.015	39.308	0.251	0.251	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.028	0.008	35.649	0.213	0.213	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.872	-0.947	39.667	-7.871	-7.871	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.059	-0.033	41.580	0.156	0.156	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.022	0.004	42.399	0.242	0.242	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.931	0.958	43.181	6.650	6.650	0.000	0.000	0.000	0.000
45	A	49	ASN	0	0.003	-0.001	42.121	0.164	0.164	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.014	-0.003	39.284	0.033	0.033	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.072	-0.028	40.007	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.151	0.099	37.495	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.011	0.007	39.273	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.014	-0.021	40.922	0.184	0.184	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.008	-0.007	36.268	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.055	0.027	38.369	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.018	-0.007	40.146	0.060	0.060	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.036	-0.031	38.699	0.081	0.081	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.000	0.016	34.702	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.970	0.993	38.187	7.164	7.164	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.891	0.949	41.363	7.585	7.585	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.018	-0.003	37.651	0.086	0.086	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.080	-0.039	39.164	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.040	-0.002	35.108	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.804	-0.891	38.546	-7.560	-7.560	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.024	-0.042	37.807	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.011	0.011	37.681	0.245	0.245	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.045	0.000	37.218	-0.262	-0.262	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.008	-0.032	34.545	0.088	0.088	0.000	0.000	0.000	0.000
66	A	70	ASN	0	0.037	0.012	36.740	-0.248	-0.248	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.048	-0.032	38.046	0.111	0.111	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.016	0.000	32.519	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.811	-0.875	35.038	-8.457	-8.457	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.029	-0.022	33.578	-0.312	-0.312	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.025	-0.008	30.925	-0.193	-0.193	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.004	0.027	28.416	0.191	0.191	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.849	0.911	29.894	8.309	8.309	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.029	0.007	29.944	0.031	0.031	0.000	0.000	0.000	0.000
75	A	79	HIS	0	-0.033	-0.007	31.458	0.210	0.210	0.000	0.000	0.000	0.000
76	A	80	ASN	0	0.003	-0.022	32.634	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.018	0.013	28.100	0.028	0.028	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.866	0.929	31.373	9.884	9.884	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.899	-0.909	33.974	-8.107	-8.107	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.021	-0.020	31.675	0.149	0.149	0.000	0.000	0.000	0.000
81	A	85	LYS	0	0.017	-0.002	30.117	0.147	0.147	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.020	-0.018	33.435	0.186	0.186	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.089	-0.034	36.957	0.267	0.267	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.003	-0.066	30.435	0.162	0.162	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.851	-0.925	33.754	-9.445	-9.445	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.706	0.846	37.056	8.020	8.020	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.938	-0.976	38.848	-7.633	-7.633	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.918	-0.941	35.952	-8.591	-8.591	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.026	-0.004	32.850	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.747	-0.876	30.906	-9.931	-9.931	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.107	-0.057	28.403	-0.326	-0.326	0.000	0.000	0.000	0.000
92	A	96	ILE	0	0.043	0.025	26.688	0.365	0.365	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.014	-0.007	28.260	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.002	0.014	27.290	0.179	0.179	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.002	0.000	29.691	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.051	0.039	31.927	0.278	0.278	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.068	0.036	30.339	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.045	0.006	26.794	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.032	0.017	27.156	-0.152	-0.152	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.013	0.024	29.545	0.075	0.075	0.000	0.000	0.000	0.000
101	A	105	HIS	0	-0.023	-0.028	25.029	0.191	0.191	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.757	-0.886	23.580	-13.901	-13.901	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.018	-0.022	25.491	0.011	0.011	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.003	-0.019	27.845	0.072	0.072	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.837	0.932	20.608	15.068	15.068	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.002	0.006	23.829	-0.272	-0.272	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.011	-0.024	25.305	0.055	0.055	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.045	0.001	24.783	0.163	0.163	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.026	-0.032	19.922	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.066	-0.018	23.207	0.007	0.007	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.003	0.082	26.492	0.276	0.276	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.061	-0.049	23.679	0.402	0.402	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.064	-0.036	20.531	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.039	0.017	25.000	0.400	0.400	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.784	-0.895	26.627	-10.320	-10.320	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.895	-0.975	27.115	-11.101	-11.101	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.038	0.008	24.569	-0.467	-0.467	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.013	0.002	23.933	-0.705	-0.705	0.000	0.000	0.000	0.000
119	A	123	LYS	0	-0.046	-0.005	23.350	-0.464	-0.464	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.069	-0.042	20.747	-0.724	-0.724	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.013	0.018	19.727	-0.712	-0.712	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.027	-0.007	17.761	-0.181	-0.181	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.014	-0.005	10.853	-0.195	-0.195	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.903	-0.968	9.817	-30.274	-30.274	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.027	0.007	13.623	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.012	0.021	15.784	0.451	0.451	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.845	0.910	14.829	18.716	18.716	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.000	0.010	17.822	-0.995	-0.995	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.015	-0.008	18.684	-0.635	-0.635	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.016	0.048	19.755	0.857	0.857	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.020	0.016	22.420	-0.255	-0.255	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.012	-0.025	24.009	-0.170	-0.170	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.041	0.058	23.324	0.579	0.579	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.048	-0.032	24.031	-0.451	-0.451	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.012	0.014	24.525	0.400	0.400	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.061	-0.038	26.515	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.103	0.044	27.397	0.532	0.532	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.046	-0.037	29.494	0.114	0.114	0.000	0.000	0.000	0.000
139	A	143	THR	0	-0.019	-0.022	29.595	0.243	0.243	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.046	0.007	29.557	-0.356	-0.356	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.016	-0.020	28.300	0.168	0.168	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.039	0.049	24.631	-0.502	-0.502	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.120	0.058	21.663	0.200	0.200	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.029	-0.031	21.349	-0.695	-0.695	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.863	-0.911	22.282	-13.643	-13.643	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.039	-0.038	17.287	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	151	THR	0	-0.034	0.006	17.136	-1.374	-1.374	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.878	0.929	8.804	30.139	30.139	0.000	0.000	0.000	0.000
149	A	153	HIS	0	0.034	0.020	14.520	0.298	0.298	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.008	0.002	18.121	0.594	0.594	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.044	-0.020	21.514	-0.318	-0.318	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.054	-0.014	23.792	0.525	0.525	0.000	0.000	0.000	0.000
153	A	157	THR	0	0.009	-0.001	26.759	-0.156	-0.156	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.011	-0.028	29.812	0.366	0.366	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.841	-0.924	32.037	-9.022	-9.022	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.898	-0.944	30.878	-10.018	-10.018	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.103	-0.075	33.198	0.185	0.185	0.000	0.000	0.000	0.000
158	A	162	HIS	0	0.005	0.001	33.912	-0.181	-0.181	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.022	0.021	28.713	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.967	0.977	26.419	11.706	11.706	0.000	0.000	0.000	0.000
161	A	165	PHE	0	-0.002	0.013	23.870	-0.479	-0.479	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.028	-0.003	19.004	0.111	0.111	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.006	0.004	19.065	-0.293	-0.293	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.021	0.019	13.330	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	169	SER	0	0.034	-0.013	13.469	-1.904	-1.904	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.087	0.045	10.590	1.863	1.863	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.823	0.912	12.691	18.985	18.985	0.000	0.000	0.000	0.000
168	A	172	ASN	0	0.035	-0.008	15.714	2.002	2.002	0.000	0.000	0.000	0.000
169	A	173	ILE	0	-0.036	0.008	14.359	0.766	0.766	0.000	0.000	0.000	0.000
170	A	174	PRO	0	-0.008	0.000	17.493	0.484	0.484	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.019	-0.008	19.538	-0.523	-0.523	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.107	-0.064	21.348	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	SER	0	0.064	0.055	22.208	0.414	0.414	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.018	-0.045	24.036	0.346	0.346	0.000	0.000	0.000	0.000
175	A	179	ASN	0	0.110	0.065	25.292	0.349	0.349	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.784	-0.911	29.187	-9.009	-9.009	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.052	0.020	32.535	0.120	0.120	0.000	0.000	0.000	0.000
178	A	182	THR	0	-0.035	-0.024	34.578	0.249	0.249	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.027	-0.025	34.210	0.231	0.231	0.000	0.000	0.000	0.000
180	A	184	MET	0	0.012	0.036	29.567	0.060	0.060	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.100	-0.029	35.697	0.121	0.121	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.963	-0.982	37.937	-8.215	-8.215	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.038	0.047	33.856	0.156	0.156	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.002	0.012	38.230	0.100	0.100	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.867	0.901	40.623	7.349	7.349	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.095	0.062	39.337	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.037	0.017	34.780	-0.195	-0.195	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.049	-0.004	35.102	-0.259	-0.259	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.041	0.028	34.693	-0.257	-0.257	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.016	0.005	34.264	-0.253	-0.253	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.055	-0.058	30.966	-0.317	-0.317	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.038	0.017	29.872	-0.407	-0.407	0.000	0.000	0.000	0.000
193	A	197	MET	0	0.011	0.006	29.953	-0.272	-0.272	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.778	-0.897	26.616	-12.683	-12.683	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.049	-0.009	25.329	-0.523	-0.523	0.000	0.000	0.000	0.000
196	A	200	PHE	0	0.029	-0.010	24.775	-0.487	-0.487	0.000	0.000	0.000	0.000
197	A	201	VAL	0	0.015	0.011	25.229	-0.311	-0.311	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.086	-0.062	21.623	-0.671	-0.671	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.011	0.007	20.840	-0.798	-0.798	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.008	-0.030	21.347	-0.564	-0.564	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.736	-0.871	20.894	-14.588	-14.588	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.030	-0.018	16.746	-0.502	-0.502	0.000	0.000	0.000	0.000
203	A	207	TYR	-1	-0.893	-0.942	17.185	-16.163	-16.163	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.002	0.003	19.174	0.077	0.077	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.019	0.002	15.179	-0.288	-0.288	0.000	0.000	0.000	0.000
206	A	210	VAL	0	-0.070	-0.046	12.278	-0.403	-0.403	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.956	-0.974	9.839	-29.861	-29.861	0.000	0.000	0.000	0.000
208	A	212	HIS	-1	-0.854	-0.898	11.002	-22.471	-22.471	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.063	-0.062	9.852	-1.202	-1.202	0.000	0.000	0.000	0.000
210	A	214	PRO	0	-0.004	-0.012	11.012	1.433	1.433	0.000	0.000	0.000	0.000
211	A	215	ILE	0	-0.086	-0.039	10.334	1.723	1.723	0.000	0.000	0.000	0.000
212	A	216	THR	-1	-0.700	-0.846	13.212	-22.317	-22.317	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.837	-0.906	15.006	-17.804	-17.804	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.062	-0.038	17.367	1.590	1.590	0.000	0.000	0.000	0.000
215	A	219	GLN	0	-0.033	-0.029	15.812	1.623	1.623	0.000	0.000	0.000	0.000
216	A	220	CYS	0	0.049	0.037	18.911	1.269	1.269	0.000	0.000	0.000	0.000
217	A	221	ILE	0	0.024	0.000	20.625	1.028	1.028	0.000	0.000	0.000	0.000
218	A	222	GLN	0	-0.046	-0.037	22.831	1.139	1.139	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.010	0.003	22.941	0.646	0.646	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.055	0.025	24.292	0.647	0.647	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.946	0.985	26.699	12.044	12.044	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.084	-0.023	26.838	0.518	0.518	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.010	-0.005	27.271	0.434	0.434	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.903	-0.954	31.023	-9.431	-9.431	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.044	-0.022	32.930	0.400	0.400	0.000	0.000	0.000	0.000
226	A	230	SER	0	-0.044	-0.020	33.366	0.282	0.282	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.037	0.010	32.772	0.175	0.175	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.881	0.926	35.177	8.905	8.905	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.909	-0.958	38.600	-7.954	-7.954	0.000	0.000	0.000	0.000
230	A	234	ALA	0	-0.046	-0.021	36.449	0.213	0.213	0.000	0.000	0.000	0.000
231	A	235	VAL	0	0.040	0.030	37.235	0.108	0.108	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.040	-0.009	39.798	0.262	0.262	0.000	0.000	0.000	0.000
233	A	237	ASN	0	-0.053	-0.037	42.647	0.284	0.284	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.065	0.036	40.169	-0.105	-0.105	0.000	0.000	0.000	0.000
235	A	239	HIS	0	-0.038	-0.032	40.385	-0.184	-0.184	0.000	0.000	0.000	0.000
236	A	240	ASN	0	0.020	0.013	40.204	-0.074	-0.074	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.059	0.026	37.588	-0.205	-0.205	0.000	0.000	0.000	0.000
238	A	242	GLN	0	0.001	0.018	36.864	-0.298	-0.298	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.047	0.021	35.490	-0.275	-0.275	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.836	0.902	34.591	8.315	8.315	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.059	-0.056	32.158	-0.276	-0.276	0.000	0.000	0.000	0.000
242	A	246	LYS	1	0.863	0.918	30.270	10.119	10.119	0.000	0.000	0.000	0.000
243	A	247	MET	0	0.039	0.053	29.889	-0.306	-0.306	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.002	-0.002	28.172	-0.311	-0.311	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.915	-0.951	26.473	-11.891	-11.891	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.015	0.016	25.073	-0.568	-0.568	0.000	0.000	0.000	0.000
247	A	251	GLU	0	-0.043	-0.053	24.382	-0.351	-0.351	0.000	0.000	0.000	0.000
248	A	252	MET	0	-0.054	-0.013	21.214	-0.594	-0.594	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.060	-0.033	20.683	-0.791	-0.791	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.070	0.046	20.266	-0.513	-0.513	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.005	-0.005	19.503	-0.730	-0.730	0.000	0.000	0.000	0.000
252	A	256	MET	0	-0.078	-0.057	16.343	-0.466	-0.466	0.000	0.000	0.000	0.000
253	A	257	ALA	0	-0.002	0.034	14.825	-1.616	-1.616	0.000	0.000	0.000	0.000
254	A	258	PHE	0	0.077	0.026	14.827	-1.127	-1.127	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.035	-0.008	14.273	-0.154	-0.154	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.087	-0.028	10.344	-3.493	-3.493	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.151	0.091	10.882	-1.918	-1.918	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.082	-0.051	12.571	1.226	1.226	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.020	-0.006	15.174	0.573	0.573	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.082	0.036	18.169	-0.754	-0.754	0.000	0.000	0.000	0.000
261	A	265	TYR	0	-0.033	-0.027	20.776	0.333	0.333	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.030	0.013	24.309	0.540	0.540	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.056	0.000	22.912	0.236	0.236	0.000	0.000	0.000	0.000
264	A	268	ALA	0	-0.052	0.003	22.896	0.381	0.381	0.000	0.000	0.000	0.000
265	A	269	MET	0	-0.033	-0.019	24.839	0.317	0.317	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.037	0.016	28.094	0.419	0.419	0.000	0.000	0.000	0.000
267	A	271	HIS	0	0.002	-0.007	23.593	0.813	0.813	0.000	0.000	0.000	0.000
268	A	272	GLN	0	-0.045	-0.021	26.814	0.386	0.386	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.016	0.004	30.668	0.367	0.367	0.000	0.000	0.000	0.000
270	A	274	GLY	0	0.036	0.004	31.941	0.336	0.336	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.037	-0.013	32.305	0.050	0.050	0.000	0.000	0.000	0.000
272	A	276	GLN	0	-0.101	-0.048	33.215	0.181	0.181	0.000	0.000	0.000	0.000
273	A	277	TYR	0	-0.051	-0.052	36.022	0.306	0.306	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.947	-0.960	35.758	-8.724	-8.724	0.000	0.000	0.000	0.000
275	A	279	ALA	0	-0.005	0.012	35.796	0.085	0.085	0.000	0.000	0.000	0.000
276	A	280	PRO	0	-0.011	-0.026	34.452	-0.301	-0.301	0.000	0.000	0.000	0.000
277	A	281	HIS	0	0.019	0.002	26.118	0.306	0.306	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.035	0.015	30.326	-0.117	-0.117	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.018	-0.010	31.331	0.003	0.003	0.000	0.000	0.000	0.000
280	A	284	CYS	0	-0.038	0.000	32.392	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	285	CYS	0	0.007	0.005	27.638	-0.174	-0.174	0.000	0.000	0.000	0.000
282	A	286	ALA	0	-0.011	-0.009	30.217	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.011	-0.009	32.451	0.048	0.048	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.009	-0.007	30.129	0.142	0.142	0.000	0.000	0.000	0.000
285	A	289	LEU	0	0.014	0.009	27.827	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	290	PRO	0	-0.024	-0.012	29.902	-0.190	-0.190	0.000	0.000	0.000	0.000
287	A	291	TYR	0	0.092	0.065	31.788	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	292	ALA	0	0.025	0.004	27.606	-0.115	-0.115	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.811	-0.908	24.684	-13.556	-13.556	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.860	-0.908	27.990	-9.272	-9.272	0.000	0.000	0.000	0.000
291	A	295	TYR	0	-0.063	-0.037	25.350	0.272	0.272	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.007	-0.018	23.353	-0.045	-0.045	0.000	0.000	0.000	0.000
293	A	297	LEU	0	-0.010	0.014	25.216	-0.210	-0.210	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.089	-0.068	26.433	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	299	ALA	0	-0.069	-0.026	21.930	0.096	0.096	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.839	-0.922	19.941	-15.040	-15.040	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.041	-0.003	22.800	0.119	0.119	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.913	-0.982	23.100	-11.973	-11.973	0.000	0.000	0.000	0.000
299	A	303	ARG	1	0.811	0.893	16.297	17.777	17.777	0.000	0.000	0.000	0.000
300	A	304	PHE	0	-0.019	-0.032	23.023	0.264	0.264	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.023	-0.003	26.436	0.488	0.488	0.000	0.000	0.000	0.000
302	A	306	GLU	-1	-0.914	-0.958	23.192	-12.250	-12.250	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.047	-0.029	23.765	0.387	0.387	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.036	0.032	27.077	0.354	0.354	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.934	0.962	28.273	10.917	10.917	0.000	0.000	0.000	0.000
306	A	310	ILE	0	-0.115	-0.030	25.634	0.193	0.193	0.000	0.000	0.000	0.000
307	A	311	MET	0	-0.065	-0.017	29.564	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.018	0.011	32.611	0.338	0.338	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.918	-0.958	34.036	-8.313	-8.313	0.000	0.000	0.000	0.000
310	A	314	ASN	0	-0.074	-0.048	34.501	-0.313	-0.313	0.000	0.000	0.000	0.000
311	A	315	THR	0	0.064	0.016	31.877	0.147	0.147	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.970	-0.974	33.550	-9.415	-9.415	0.000	0.000	0.000	0.000
313	A	317	GLY	0	-0.086	-0.038	35.555	0.158	0.158	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.075	-0.025	34.958	0.187	0.187	0.000	0.000	0.000	0.000
315	A	319	SER	0	-0.102	-0.081	33.735	-0.243	-0.243	0.000	0.000	0.000	0.000
316	A	320	THR	0	0.057	0.023	27.359	0.171	0.171	0.000	0.000	0.000	0.000
317	A	321	ARG	1	0.968	0.993	30.476	9.222	9.222	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.812	-0.882	31.854	-8.873	-8.873	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.022	0.003	31.361	0.117	0.117	0.000	0.000	0.000	0.000
320	A	324	ALA	0	0.007	0.007	29.050	-0.050	-0.050	0.000	0.000	0.000	0.000
321	A	325	GLU	0	-0.090	-0.086	30.571	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.030	-0.008	33.817	0.071	0.071	0.000	0.000	0.000	0.000
323	A	327	SER	0	0.002	0.016	28.585	0.137	0.137	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.008	0.014	29.790	0.015	0.015	0.000	0.000	0.000	0.000
325	A	329	LYS	0	-0.043	-0.023	32.990	0.222	0.222	0.000	0.000	0.000	0.000
326	A	330	ALA	0	0.021	0.014	34.015	0.169	0.169	0.000	0.000	0.000	0.000
327	A	331	MET	0	-0.015	0.007	31.414	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	332	LYS	1	0.897	0.936	33.399	8.405	8.405	0.000	0.000	0.000	0.000
329	A	333	GLN	0	-0.065	-0.033	36.416	0.222	0.222	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.027	-0.007	32.531	0.166	0.166	0.000	0.000	0.000	0.000
331	A	335	SER	0	-0.038	-0.039	35.078	0.047	0.047	0.000	0.000	0.000	0.000
332	A	336	GLU	-1	-0.820	-0.898	36.781	-7.577	-7.577	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.837	-0.895	39.271	-7.890	-7.890	0.000	0.000	0.000	0.000
334	A	338	VAL	0	-0.129	-0.070	36.114	0.139	0.139	0.000	0.000	0.000	0.000
335	A	339	GLY	0	-0.045	-0.018	39.592	0.008	0.008	0.000	0.000	0.000	0.000
336	A	340	ILE	0	-0.063	-0.032	35.923	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	341	PRO	0	-0.031	-0.017	39.248	0.090	0.090	0.000	0.000	0.000	0.000
338	A	342	HIS	0	0.004	-0.005	39.635	-0.245	-0.245	0.000	0.000	0.000	0.000
339	A	343	SER	0	-0.019	-0.031	40.047	-0.170	-0.170	0.000	0.000	0.000	0.000
340	A	344	ILE	0	0.026	-0.001	35.856	0.014	0.014	0.000	0.000	0.000	0.000
341	A	345	LYS	0	-0.048	-0.018	39.722	0.075	0.075	0.000	0.000	0.000	0.000
342	A	346	ASP	-1	-0.918	-0.961	42.630	-7.282	-7.282	0.000	0.000	0.000	0.000
343	A	347	ILE	0	-0.089	-0.047	38.107	0.056	0.056	0.000	0.000	0.000	0.000
344	A	348	GLY	0	-0.029	-0.004	41.468	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	349	ALA	0	0.021	0.012	39.575	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	350	LYS	0	0.005	-0.008	41.560	0.297	0.297	0.000	0.000	0.000	0.000
347	A	351	PRO	0	0.002	-0.001	41.206	-0.135	-0.135	0.000	0.000	0.000	0.000
348	A	352	GLU	0	-0.102	-0.070	40.893	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	ASP	-1	-0.764	-0.828	38.549	-7.981	-7.981	0.000	0.000	0.000	0.000
350	A	354	PHE	0	0.000	0.001	36.493	-0.301	-0.301	0.000	0.000	0.000	0.000
351	A	355	ASP	-1	-0.909	-0.955	35.166	-8.726	-8.726	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.004	0.008	34.540	-0.236	-0.236	0.000	0.000	0.000	0.000
353	A	357	MET	0	0.026	0.008	32.896	-0.347	-0.347	0.000	0.000	0.000	0.000
354	A	358	ALA	0	0.015	0.005	30.991	-0.403	-0.403	0.000	0.000	0.000	0.000
355	A	359	GLU	-1	-0.983	-0.980	29.906	-10.735	-10.735	0.000	0.000	0.000	0.000
356	A	360	ASN	0	0.016	-0.009	28.589	-0.311	-0.311	0.000	0.000	0.000	0.000
357	A	361	ALA	0	0.042	0.034	26.561	-0.437	-0.437	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.072	-0.030	24.306	-0.552	-0.552	0.000	0.000	0.000	0.000
359	A	363	LYS	1	0.823	0.893	23.340	10.739	10.739	0.000	0.000	0.000	0.000
360	A	364	ASP	-1	-0.827	-0.906	22.012	-14.641	-14.641	0.000	0.000	0.000	0.000
361	A	365	GLY	0	-0.005	-0.009	18.669	-0.318	-0.318	0.000	0.000	0.000	0.000
362	A	366	ASN	0	-0.021	-0.023	17.466	-1.810	-1.810	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.010	0.012	18.817	-0.260	-0.260	0.000	0.000	0.000	0.000
364	A	368	PHE	0	-0.097	-0.055	13.655	0.563	0.563	0.000	0.000	0.000	0.000
365	A	369	SER	0	0.015	0.021	13.420	-0.238	-0.238	0.000	0.000	0.000	0.000
366	A	370	ASN	0	0.036	0.019	16.137	0.134	0.134	0.000	0.000	0.000	0.000
367	A	371	PRO	0	-0.004	0.026	18.187	-0.054	-0.054	0.000	0.000	0.000	0.000
368	A	372	ARG	1	0.865	0.933	19.240	11.689	11.689	0.000	0.000	0.000	0.000
369	A	373	LYS	1	0.960	0.975	20.641	14.762	14.762	0.000	0.000	0.000	0.000
370	A	374	GLY	0	0.052	0.032	22.595	0.321	0.321	0.000	0.000	0.000	0.000
371	A	375	THR	0	-0.154	-0.118	26.402	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	376	LYS	1	0.866	0.914	29.178	9.681	9.681	0.000	0.000	0.000	0.000
373	A	377	GLU	-1	-0.861	-0.911	31.348	-8.561	-8.561	0.000	0.000	0.000	0.000
374	A	378	ASP	-1	-0.818	-0.883	29.300	-10.732	-10.732	0.000	0.000	0.000	0.000
375	A	379	ILE	0	0.085	0.039	27.293	0.090	0.090	0.000	0.000	0.000	0.000
376	A	380	VAL	0	-0.043	-0.016	30.694	0.052	0.052	0.000	0.000	0.000	0.000
377	A	381	LYS	1	0.833	0.902	34.114	8.825	8.825	0.000	0.000	0.000	0.000
378	A	382	ILE	0	0.068	0.038	29.067	0.165	0.165	0.000	0.000	0.000	0.000
379	A	383	PHE	0	0.011	-0.008	31.656	0.057	0.057	0.000	0.000	0.000	0.000
380	A	384	GLN	0	-0.096	-0.046	35.548	0.131	0.131	0.000	0.000	0.000	0.000
381	A	385	GLU	-1	-0.979	-0.994	33.763	-9.221	-9.221	0.000	0.000	0.000	0.000
382	A	386	ALA	0	0.008	0.009	35.085	0.038	0.038	0.000	0.000	0.000	0.000
383	A	387	TYR	-1	-0.918	-0.932	37.151	-7.691	-7.691	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)