FMO DATABASE

FMODB ID: NLJQQ

Calculation Name: 3NF3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-aminoisobutyric acid | nickel (ii) ion | zinc ion

Ligand 3-letter code: AIB | NI | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NF3

Chain ID: A

ChEMBL ID:

UniProt ID: Q7B8V4

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	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7530228.308051
FMO2-HF: Nuclear repulsion	7368558.935227
FMO2-HF: Total energy	-161669.372824
FMO2-MP2: Total energy	-162146.994807

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:1:MET)

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

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.
15.675	24.023	10.071	-7.093	-11.323	-0.067

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.924

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	3	PHE	0	0.067	0.024	2.382	3.630	7.426	1.602	-2.256	-3.142	-0.011
4	A	4	VAL	0	0.029	0.038	2.732	-8.788	-5.662	0.572	-1.499	-2.199	-0.027
5	A	5	ASN	0	-0.047	-0.028	4.520	-4.201	-4.065	-0.001	-0.016	-0.119	0.000
39	A	39	HIS	0	0.017	-0.008	2.030	-6.538	-7.381	7.763	-2.437	-4.482	-0.023
99	A	99	TYR	0	-0.038	-0.024	3.044	-2.990	-1.007	0.135	-0.871	-1.246	-0.006
112	A	112	VAL	0	-0.028	0.001	3.998	1.417	1.567	0.000	-0.014	-0.135	0.000
6	A	6	LYS	1	0.828	0.894	5.402	25.748	25.748	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.002	0.003	8.933	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.027	0.021	9.036	1.318	1.318	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.033	-0.030	13.725	0.631	0.631	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.012	0.006	17.506	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.916	0.956	19.763	11.736	11.736	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.795	-0.861	16.063	-16.630	-16.630	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.007	-0.010	19.453	0.280	0.280	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.012	0.000	18.945	-0.745	-0.745	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.018	-0.001	14.537	0.312	0.312	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.042	0.031	18.577	0.100	0.100	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.048	-0.016	12.618	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.837	-0.922	10.629	-23.956	-23.956	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.012	0.030	13.176	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.001	-0.002	16.297	0.614	0.614	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.071	0.040	19.469	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.016	-0.013	18.444	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.919	0.958	22.238	11.124	11.124	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.035	0.007	21.753	-0.526	-0.526	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.032	-0.003	22.314	0.489	0.489	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.038	-0.004	25.337	-0.158	-0.158	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.002	0.006	28.502	0.134	0.134	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.006	-0.004	31.007	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.005	-0.007	32.102	-0.189	-0.189	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.041	0.037	25.611	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.005	0.007	29.211	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.015	-0.020	25.894	-0.260	-0.260	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.035	0.026	22.285	0.149	0.149	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.807	0.893	19.846	13.417	13.417	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.012	-0.003	17.257	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.020	-0.001	13.706	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.805	0.911	9.501	21.793	21.793	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.010	-0.001	8.520	-1.631	-1.631	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.037	0.010	4.809	6.630	6.630	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.875	0.949	6.513	19.593	19.593	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.004	0.005	6.588	1.507	1.507	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.002	-0.009	9.889	-1.104	-1.104	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.020	-0.004	12.443	0.198	0.198	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.050	0.009	15.001	0.124	0.124	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.039	-0.009	18.035	0.359	0.359	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.791	-0.894	20.683	-11.377	-11.377	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.781	0.874	23.515	9.905	9.905	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.730	-0.864	24.180	-11.258	-11.258	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.025	0.001	26.004	0.296	0.296	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.006	-0.001	25.065	0.232	0.232	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.085	-0.068	23.485	0.074	0.074	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.032	26.475	0.107	0.107	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.020	-0.002	29.972	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.955	-0.968	33.459	-8.097	-8.097	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.826	-0.880	29.970	-9.894	-9.894	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.017	0.012	31.607	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.827	-0.898	33.550	-8.153	-8.153	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	-0.033	30.402	-0.290	-0.290	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.084	-0.057	33.772	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.013	0.002	36.998	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.005	0.004	37.597	0.160	0.160	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.001	-0.016	40.662	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.924	-0.956	42.770	-6.713	-6.713	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.045	-0.008	38.984	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.949	0.976	36.154	8.448	8.448	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.035	0.011	38.154	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.037	35.142	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.070	-0.045	34.407	0.257	0.257	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.033	-0.030	33.440	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.009	-0.022	33.030	-0.155	-0.155	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.074	-0.053	31.187	0.273	0.273	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.051	0.028	32.438	-0.195	-0.195	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.812	-0.913	32.529	-9.113	-9.113	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.002	0.000	32.437	-0.332	-0.332	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.009	0.006	32.911	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.059	-0.027	23.756	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.056	-0.026	23.261	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.014	0.007	27.034	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.049	-0.047	28.665	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.830	-0.939	25.031	-11.759	-11.759	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.043	-0.036	23.819	-0.685	-0.685	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.767	-0.866	23.991	-11.052	-11.052	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.848	0.929	22.167	10.995	10.995	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.816	-0.891	19.470	-15.853	-15.853	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.053	-0.035	18.811	-0.852	-0.852	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.041	0.004	18.182	-0.991	-0.991	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.010	14.251	-0.858	-0.858	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.785	0.869	14.577	14.852	14.852	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.024	0.005	14.828	-0.977	-0.977	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	-0.003	13.081	-0.827	-0.827	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.032	-0.023	9.614	-1.783	-1.783	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.774	0.875	10.830	14.768	14.768	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.010	0.003	13.104	-0.361	-0.361	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.019	0.006	8.385	-0.520	-0.520	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.831	-0.926	6.549	-41.643	-41.643	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.740	0.873	9.626	16.950	16.950	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.034	0.035	10.852	0.088	0.088	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.099	-0.057	8.492	-0.937	-0.937	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.004	0.007	10.812	2.010	2.010	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.881	-0.948	11.261	-25.666	-25.666	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.032	-0.007	11.288	-1.158	-1.158	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.056	0.018	11.539	0.080	0.080	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.938	0.979	5.365	41.874	41.874	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.047	-0.013	7.011	-2.337	-2.337	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.035	0.040	9.411	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.016	0.007	6.205	0.261	0.261	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.057	-0.044	5.295	-2.493	-2.493	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.053	-0.033	6.200	1.752	1.752	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.041	0.031	8.869	1.373	1.373	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.946	0.962	6.904	28.493	28.493	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.016	0.011	9.075	1.610	1.610	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.002	0.004	10.042	0.875	0.875	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.030	0.001	13.269	0.671	0.671	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.002	17.042	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.080	-0.044	17.066	0.728	0.728	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.001	-0.006	21.257	0.379	0.379	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.010	-0.001	24.529	0.306	0.306	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.072	26.100	0.330	0.330	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.015	-0.004	29.088	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.009	0.001	31.528	0.259	0.259	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.847	-0.932	30.255	-8.978	-8.978	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.037	-0.023	29.452	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.850	-0.892	27.350	-9.804	-9.804	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.027	-0.007	21.070	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.975	0.969	23.998	9.885	9.885	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.004	0.012	19.233	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.015	0.005	21.624	0.513	0.513	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.869	-0.939	21.703	-11.338	-11.338	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.024	-0.001	22.708	-0.476	-0.476	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	-0.004	18.381	-0.204	-0.204	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.072	-0.031	17.840	-0.934	-0.934	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.047	0.037	16.655	0.377	0.377	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.041	-0.026	20.068	0.358	0.358	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.011	0.000	17.859	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.004	-0.001	21.304	0.335	0.335	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.045	-0.030	22.672	-1.056	-1.056	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.004	-0.012	23.765	0.287	0.287	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.858	-0.907	26.576	-10.375	-10.375	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.024	-0.003	28.502	0.335	0.335	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.022	-0.012	28.030	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.028	-0.025	24.652	-0.227	-0.227	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.823	0.906	16.472	16.099	16.099	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.001	-0.019	21.179	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.787	-0.863	13.530	-19.533	-19.533	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.796	-0.903	14.701	-16.741	-16.741	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.067	-0.024	12.645	-1.379	-1.379	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.011	-0.013	9.977	1.916	1.916	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.011	-0.007	10.685	0.813	0.813	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.023	0.016	12.986	-0.893	-0.893	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.033	-0.003	13.671	0.335	0.335	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.013	-0.007	16.409	-0.191	-0.191	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.090	0.047	19.921	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.027	-0.002	22.692	0.133	0.133	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.043	0.023	25.477	0.228	0.228	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.044	0.028	28.790	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.800	-0.884	31.444	-9.506	-9.506	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.049	-0.038	27.224	-0.410	-0.410	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.044	-0.030	26.871	-0.511	-0.511	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.040	0.003	28.002	0.152	0.152	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.042	-0.037	22.901	-0.405	-0.405	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.783	-0.875	22.951	-10.640	-10.640	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.123	-0.050	19.194	-0.692	-0.692	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.847	0.950	21.148	11.503	11.503	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.005	-0.009	20.920	-0.646	-0.646	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.021	0.021	22.285	0.461	0.461	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.015	-0.007	24.339	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.025	-0.012	26.814	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.889	-0.936	28.757	-9.133	-9.133	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.045	-0.016	31.262	0.253	0.253	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.012	0.003	26.552	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.013	-0.002	27.998	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.028	0.011	22.657	-0.158	-0.158	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.008	-0.001	21.660	-0.318	-0.318	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.903	0.960	23.135	9.740	9.740	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.049	0.024	24.551	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.008	22.126	0.127	0.127	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.005	0.003	20.552	-0.526	-0.526	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.052	0.035	18.413	-0.735	-0.735	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.013	-0.023	18.653	0.451	0.451	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.009	-0.004	15.830	-0.366	-0.366	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.064	-0.029	15.924	1.221	1.221	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.052	0.009	16.526	-0.973	-0.973	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.023	-0.024	15.679	0.471	0.471	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.714	0.837	19.191	10.512	10.512	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.029	-0.002	18.095	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.035	0.002	21.030	0.040	0.040	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.048	0.000	18.482	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.812	-0.889	20.585	-13.079	-13.079	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.026	-0.008	24.132	0.641	0.641	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.047	-0.022	24.598	-0.499	-0.499	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.067	0.039	25.379	0.378	0.378	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.014	0.012	29.033	-0.300	-0.300	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.007	0.009	28.392	0.200	0.200	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.800	-0.912	32.406	-8.192	-8.192	0.000	0.000	0.000	0.000
198	A	198	GLU	-2	-1.810	-1.898	34.749	-16.903	-16.903	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.002	-0.008	35.473	0.048	0.048	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.815	0.918	34.716	8.092	8.092	0.000	0.000	0.000	0.000
201	A	213	PHE	0	-0.013	-0.009	30.689	-0.188	-0.188	0.000	0.000	0.000	0.000
202	A	214	ALA	0	0.035	0.025	27.804	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	215	THR	0	0.024	0.002	24.059	-0.291	-0.291	0.000	0.000	0.000	0.000
204	A	216	ASP	-1	-0.726	-0.829	20.134	-15.775	-15.775	0.000	0.000	0.000	0.000
205	A	217	PRO	0	0.051	0.010	19.666	-0.209	-0.209	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.016	0.016	16.181	-0.473	-0.473	0.000	0.000	0.000	0.000
207	A	219	VAL	0	0.004	0.000	17.248	-0.663	-0.663	0.000	0.000	0.000	0.000
208	A	220	THR	0	-0.015	-0.003	19.885	0.186	0.186	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.005	0.006	13.630	0.053	0.053	0.000	0.000	0.000	0.000
210	A	222	ALA	0	-0.004	-0.011	15.521	-0.365	-0.365	0.000	0.000	0.000	0.000
211	A	223	HIS	0	-0.041	-0.026	16.549	0.044	0.044	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.738	-0.878	18.315	-13.252	-13.252	0.000	0.000	0.000	0.000
213	A	225	LEU	0	-0.018	-0.017	11.450	-0.355	-0.355	0.000	0.000	0.000	0.000
214	A	226	ILE	0	-0.040	0.003	14.922	-0.439	-0.439	0.000	0.000	0.000	0.000
215	A	227	HIS	1	0.814	0.909	17.123	12.804	12.804	0.000	0.000	0.000	0.000
216	A	228	ALA	0	0.036	0.001	15.165	0.299	0.299	0.000	0.000	0.000	0.000
217	A	229	GLY	0	0.014	0.001	14.485	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	230	HIS	1	0.786	0.858	15.316	14.095	14.095	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.876	0.937	18.752	12.979	12.979	0.000	0.000	0.000	0.000
220	A	232	LEU	0	-0.020	0.002	12.398	0.328	0.328	0.000	0.000	0.000	0.000
221	A	233	TYR	0	-0.077	-0.058	11.555	0.282	0.282	0.000	0.000	0.000	0.000
222	A	234	GLY	0	0.007	0.018	17.670	0.499	0.499	0.000	0.000	0.000	0.000
223	A	235	ILE	0	-0.017	-0.006	19.619	0.587	0.587	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.029	0.022	22.218	0.114	0.114	0.000	0.000	0.000	0.000
225	A	237	ILE	0	-0.046	-0.007	23.612	0.374	0.374	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.022	-0.029	27.226	-0.183	-0.183	0.000	0.000	0.000	0.000
227	A	239	PRO	0	0.063	0.023	28.447	0.152	0.152	0.000	0.000	0.000	0.000
228	A	240	ASN	0	0.028	0.017	30.764	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	241	ARG	1	0.825	0.909	31.833	8.905	8.905	0.000	0.000	0.000	0.000
230	A	242	VAL	0	0.020	0.008	32.583	-0.311	-0.311	0.000	0.000	0.000	0.000
231	A	243	PHE	0	0.023	0.019	31.944	0.144	0.144	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.809	0.877	36.531	7.139	7.139	0.000	0.000	0.000	0.000
233	A	245	VAL	0	-0.007	0.002	34.505	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	246	ASN	0	-0.066	-0.024	37.759	0.041	0.041	0.000	0.000	0.000	0.000
235	A	247	THR	0	0.036	-0.002	41.035	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.042	0.007	43.854	0.159	0.159	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.023	0.004	45.668	0.112	0.112	0.000	0.000	0.000	0.000
238	A	250	TYR	0	0.002	-0.006	48.283	0.192	0.192	0.000	0.000	0.000	0.000
239	A	251	TYR	0	0.002	0.005	48.301	-0.134	-0.134	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.850	-0.935	48.068	-6.318	-6.318	0.000	0.000	0.000	0.000
241	A	253	MET	0	-0.054	-0.020	44.048	-0.110	-0.110	0.000	0.000	0.000	0.000
242	A	254	SER	0	-0.014	-0.001	43.847	-0.169	-0.169	0.000	0.000	0.000	0.000
243	A	255	GLY	0	-0.009	0.006	43.985	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.019	-0.003	36.905	-0.100	-0.100	0.000	0.000	0.000	0.000
245	A	257	GLU	-1	-0.797	-0.879	37.246	-7.465	-7.465	0.000	0.000	0.000	0.000
246	A	258	VAL	0	-0.008	-0.003	31.113	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	259	SER	0	0.033	0.023	29.141	0.015	0.015	0.000	0.000	0.000	0.000
248	A	260	PHE	0	0.078	0.008	28.293	-0.206	-0.206	0.000	0.000	0.000	0.000
249	A	261	GLU	-1	-0.758	-0.846	22.651	-12.838	-12.838	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.808	-0.886	24.924	-11.972	-11.972	0.000	0.000	0.000	0.000
251	A	263	LEU	0	0.016	0.019	26.232	-0.336	-0.336	0.000	0.000	0.000	0.000
252	A	264	ARG	1	0.800	0.878	23.498	11.716	11.716	0.000	0.000	0.000	0.000
253	A	265	THR	0	-0.033	-0.026	20.919	-0.720	-0.720	0.000	0.000	0.000	0.000
254	A	266	PHE	0	-0.002	0.013	22.425	-0.562	-0.562	0.000	0.000	0.000	0.000
255	A	267	GLY	0	0.018	0.006	24.605	-0.380	-0.380	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.018	-0.008	25.623	0.388	0.388	0.000	0.000	0.000	0.000
257	A	269	HIS	0	-0.018	-0.018	27.434	0.511	0.511	0.000	0.000	0.000	0.000
258	A	270	ASP	-1	-0.727	-0.832	29.377	-9.598	-9.598	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.033	0.012	28.398	0.161	0.161	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.846	0.934	30.307	8.709	8.709	0.000	0.000	0.000	0.000
261	A	273	PHE	0	-0.022	-0.017	33.213	0.282	0.282	0.000	0.000	0.000	0.000
262	A	274	ILE	0	-0.041	-0.005	28.674	0.066	0.066	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.775	-0.874	32.951	-8.084	-8.084	0.000	0.000	0.000	0.000
264	A	276	SER	0	0.048	-0.001	32.095	-0.092	-0.092	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.036	-0.008	33.323	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	278	GLN	0	0.032	0.018	33.552	-0.275	-0.275	0.000	0.000	0.000	0.000
267	A	279	GLU	-1	-0.944	-0.963	28.321	-10.455	-10.455	0.000	0.000	0.000	0.000
268	A	280	ASN	0	0.009	-0.001	29.304	-0.577	-0.577	0.000	0.000	0.000	0.000
269	A	281	GLU	-1	-0.914	-0.957	31.190	-8.342	-8.342	0.000	0.000	0.000	0.000
270	A	282	PHE	0	-0.021	-0.019	27.670	-0.091	-0.091	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.807	0.890	26.148	10.080	10.080	0.000	0.000	0.000	0.000
272	A	284	LEU	0	-0.023	-0.022	27.267	-0.227	-0.227	0.000	0.000	0.000	0.000
273	A	285	TYR	0	-0.017	-0.002	28.061	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	286	TYR	0	0.015	-0.010	24.009	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.042	-0.004	24.801	-0.167	-0.167	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.026	-0.027	26.194	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	289	LYS	1	0.886	0.967	25.223	9.692	9.692	0.000	0.000	0.000	0.000
278	A	290	PHE	0	0.041	0.011	19.388	-0.274	-0.274	0.000	0.000	0.000	0.000
279	A	291	LYS	1	0.932	0.970	23.465	9.280	9.280	0.000	0.000	0.000	0.000
280	A	292	ASP	-1	-0.859	-0.924	26.485	-9.596	-9.596	0.000	0.000	0.000	0.000
281	A	293	ILE	0	-0.007	0.016	20.576	0.118	0.118	0.000	0.000	0.000	0.000
282	A	294	ALA	0	0.012	0.004	23.345	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	295	SER	0	-0.045	-0.024	24.197	0.184	0.184	0.000	0.000	0.000	0.000
284	A	296	THR	0	0.009	-0.007	25.068	0.249	0.249	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.016	-0.010	19.957	0.029	0.029	0.000	0.000	0.000	0.000
286	A	298	ASN	0	-0.067	-0.031	24.124	-0.181	-0.181	0.000	0.000	0.000	0.000
287	A	299	LYS	1	0.886	0.951	27.200	9.031	9.031	0.000	0.000	0.000	0.000
288	A	300	ALA	0	-0.030	-0.001	25.222	0.245	0.245	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.910	0.951	27.269	8.535	8.535	0.000	0.000	0.000	0.000
290	A	302	SER	0	-0.018	0.000	27.822	0.082	0.082	0.000	0.000	0.000	0.000
291	A	303	ILE	0	-0.022	-0.011	20.472	-0.230	-0.230	0.000	0.000	0.000	0.000
292	A	304	VAL	0	0.055	0.040	24.442	0.231	0.231	0.000	0.000	0.000	0.000
293	A	305	GLY	0	0.011	0.014	23.238	-0.458	-0.458	0.000	0.000	0.000	0.000
294	A	306	THR	0	-0.027	-0.024	22.925	-0.095	-0.095	0.000	0.000	0.000	0.000
295	A	307	THR	0	-0.026	-0.018	19.260	-0.820	-0.820	0.000	0.000	0.000	0.000
296	A	308	ALA	0	0.019	0.011	18.483	0.470	0.470	0.000	0.000	0.000	0.000
297	A	309	SER	0	0.058	0.010	17.585	-0.526	-0.526	0.000	0.000	0.000	0.000
298	A	310	LEU	0	0.012	0.029	19.372	-0.499	-0.499	0.000	0.000	0.000	0.000
299	A	311	GLN	0	0.053	0.014	20.341	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	312	TYR	0	-0.023	-0.004	10.849	-0.283	-0.283	0.000	0.000	0.000	0.000
301	A	313	MET	0	0.046	0.022	14.585	-0.681	-0.681	0.000	0.000	0.000	0.000
302	A	314	LYS	1	0.892	0.953	17.124	11.180	11.180	0.000	0.000	0.000	0.000
303	A	315	ASN	0	0.022	0.006	14.851	0.239	0.239	0.000	0.000	0.000	0.000
304	A	316	VAL	0	0.035	0.025	11.748	-0.671	-0.671	0.000	0.000	0.000	0.000
305	A	317	PHE	0	0.023	-0.002	13.462	-0.395	-0.395	0.000	0.000	0.000	0.000
306	A	318	LYS	1	0.852	0.927	16.176	14.851	14.851	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.982	-0.999	9.939	-22.179	-22.179	0.000	0.000	0.000	0.000
308	A	320	LYS	1	0.752	0.898	12.556	15.490	15.490	0.000	0.000	0.000	0.000
309	A	321	TYR	0	-0.046	-0.057	13.487	-0.168	-0.168	0.000	0.000	0.000	0.000
310	A	322	LEU	0	-0.079	-0.036	13.330	0.600	0.600	0.000	0.000	0.000	0.000
311	A	323	LEU	0	-0.028	0.001	16.655	0.722	0.722	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.060	-0.031	19.120	-0.574	-0.574	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.839	-0.921	20.653	-13.023	-13.023	0.000	0.000	0.000	0.000
314	A	326	ASP	-1	-0.785	-0.853	23.105	-10.034	-10.034	0.000	0.000	0.000	0.000
315	A	327	THR	0	0.020	-0.014	25.985	-0.206	-0.206	0.000	0.000	0.000	0.000
316	A	328	SER	0	-0.105	-0.064	28.064	0.181	0.181	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.014	0.014	24.645	0.077	0.077	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.843	0.927	24.849	9.364	9.364	0.000	0.000	0.000	0.000
319	A	331	PHE	0	0.030	-0.003	19.795	-0.158	-0.158	0.000	0.000	0.000	0.000
320	A	332	SER	0	-0.031	-0.020	23.735	0.525	0.525	0.000	0.000	0.000	0.000
321	A	333	VAL	0	0.030	0.012	22.599	-0.492	-0.492	0.000	0.000	0.000	0.000
322	A	334	ASP	-1	-0.824	-0.917	22.170	-11.812	-11.812	0.000	0.000	0.000	0.000
323	A	335	LYS	1	0.859	0.930	23.202	10.268	10.268	0.000	0.000	0.000	0.000
324	A	336	LEU	0	0.034	0.018	23.537	-0.146	-0.146	0.000	0.000	0.000	0.000
325	A	337	LYS	1	0.938	0.967	17.775	14.351	14.351	0.000	0.000	0.000	0.000
326	A	338	PHE	0	0.023	0.022	19.439	-0.534	-0.534	0.000	0.000	0.000	0.000
327	A	339	ASP	-1	-0.715	-0.834	21.324	-11.202	-11.202	0.000	0.000	0.000	0.000
328	A	340	LYS	1	0.920	0.967	14.366	17.439	17.439	0.000	0.000	0.000	0.000
329	A	341	LEU	0	-0.029	-0.008	14.982	-0.441	-0.441	0.000	0.000	0.000	0.000
330	A	342	TYR	0	0.068	0.022	17.942	-0.378	-0.378	0.000	0.000	0.000	0.000
331	A	343	LYS	1	0.985	1.022	20.737	13.073	13.073	0.000	0.000	0.000	0.000
332	A	344	MET	0	-0.046	-0.021	14.503	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	345	LEU	0	-0.014	-0.014	14.535	-0.350	-0.350	0.000	0.000	0.000	0.000
334	A	346	THR	0	-0.079	-0.061	17.692	0.251	0.251	0.000	0.000	0.000	0.000
335	A	347	GLU	-1	-0.866	-0.927	21.166	-11.519	-11.519	0.000	0.000	0.000	0.000
336	A	348	ILE	0	-0.069	-0.028	17.064	0.008	0.008	0.000	0.000	0.000	0.000
337	A	349	TYR	0	-0.020	-0.028	12.144	-0.525	-0.525	0.000	0.000	0.000	0.000
338	A	350	THR	0	0.058	0.030	17.450	0.402	0.402	0.000	0.000	0.000	0.000
339	A	351	GLU	-1	-0.713	-0.829	20.227	-12.776	-12.776	0.000	0.000	0.000	0.000
340	A	352	ASP	-1	-0.867	-0.932	21.873	-12.024	-12.024	0.000	0.000	0.000	0.000
341	A	353	ASN	0	-0.043	-0.029	19.764	0.463	0.463	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.047	0.005	13.876	-0.670	-0.670	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.018	0.007	19.187	-0.297	-0.297	0.000	0.000	0.000	0.000
344	A	356	LYS	1	0.793	0.900	21.936	12.590	12.590	0.000	0.000	0.000	0.000
345	A	357	PHE	0	-0.013	-0.020	16.255	-0.174	-0.174	0.000	0.000	0.000	0.000
346	A	358	PHE	0	-0.020	-0.019	14.758	-0.592	-0.592	0.000	0.000	0.000	0.000
347	A	359	LYS	1	0.912	0.965	19.289	14.292	14.292	0.000	0.000	0.000	0.000
348	A	360	VAL	0	-0.042	-0.014	21.891	0.261	0.261	0.000	0.000	0.000	0.000
349	A	361	LEU	0	-0.011	0.009	24.439	0.130	0.130	0.000	0.000	0.000	0.000
350	A	362	ASN	0	-0.033	-0.043	25.484	-0.548	-0.548	0.000	0.000	0.000	0.000
351	A	363	ARG	1	0.932	0.973	25.487	11.704	11.704	0.000	0.000	0.000	0.000
352	A	364	LYS	1	0.945	0.948	28.490	10.459	10.459	0.000	0.000	0.000	0.000
353	A	365	THR	0	-0.042	-0.047	30.551	0.094	0.094	0.000	0.000	0.000	0.000
354	A	366	TYR	0	0.000	-0.021	26.595	0.092	0.092	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.056	-0.023	29.905	0.095	0.095	0.000	0.000	0.000	0.000
356	A	368	ASN	0	-0.048	-0.018	32.086	0.131	0.131	0.000	0.000	0.000	0.000
357	A	369	PHE	0	-0.021	-0.005	32.882	-0.178	-0.178	0.000	0.000	0.000	0.000
358	A	370	ASP	-1	-0.873	-0.937	30.397	-10.263	-10.263	0.000	0.000	0.000	0.000
359	A	371	LYS	1	0.819	0.880	33.307	8.365	8.365	0.000	0.000	0.000	0.000
360	A	372	ALA	0	-0.069	-0.033	34.298	0.272	0.272	0.000	0.000	0.000	0.000
361	A	373	VAL	0	0.043	0.042	30.006	-0.273	-0.273	0.000	0.000	0.000	0.000
362	A	374	PHE	0	0.012	-0.006	29.765	0.316	0.316	0.000	0.000	0.000	0.000
363	A	375	LYS	1	0.945	0.996	27.856	10.176	10.176	0.000	0.000	0.000	0.000
364	A	376	ILE	0	-0.018	-0.007	23.572	0.171	0.171	0.000	0.000	0.000	0.000
365	A	377	ASN	0	0.042	0.013	23.007	-0.581	-0.581	0.000	0.000	0.000	0.000
366	A	378	ILE	0	0.055	0.043	18.155	0.063	0.063	0.000	0.000	0.000	0.000
367	A	379	VAL	0	0.046	0.044	18.352	-0.788	-0.788	0.000	0.000	0.000	0.000
368	A	380	PRO	0	0.001	0.003	19.191	-0.707	-0.707	0.000	0.000	0.000	0.000
369	A	381	LYS	1	0.928	0.950	19.323	13.769	13.769	0.000	0.000	0.000	0.000
370	A	382	VAL	0	-0.023	-0.013	20.685	-0.116	-0.116	0.000	0.000	0.000	0.000
371	A	383	ASN	0	-0.009	0.006	23.237	0.532	0.532	0.000	0.000	0.000	0.000
372	A	384	TYR	0	0.003	-0.036	17.194	-0.199	-0.199	0.000	0.000	0.000	0.000
373	A	385	THR	0	-0.059	-0.034	17.840	-0.678	-0.678	0.000	0.000	0.000	0.000
374	A	386	ILE	0	0.046	0.021	11.335	0.483	0.483	0.000	0.000	0.000	0.000
375	A	387	TYR	0	0.016	0.010	12.183	0.340	0.340	0.000	0.000	0.000	0.000
376	A	388	ASP	-1	-0.762	-0.841	17.079	-14.754	-14.754	0.000	0.000	0.000	0.000
377	A	389	GLY	0	0.037	0.042	19.235	0.695	0.695	0.000	0.000	0.000	0.000
378	A	390	PHE	0	0.069	0.010	20.591	-0.115	-0.115	0.000	0.000	0.000	0.000
379	A	391	ASN	0	-0.066	-0.021	23.811	0.840	0.840	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.030	-0.007	22.095	-0.237	-0.237	0.000	0.000	0.000	0.000
381	A	393	ARG	1	0.878	0.900	19.764	16.182	16.182	0.000	0.000	0.000	0.000
382	A	394	ASN	0	-0.050	-0.033	25.405	0.129	0.129	0.000	0.000	0.000	0.000
383	A	395	THR	0	0.015	0.004	26.847	0.290	0.290	0.000	0.000	0.000	0.000
384	A	396	ASN	0	0.036	0.005	29.618	-0.061	-0.061	0.000	0.000	0.000	0.000
385	A	397	LEU	0	-0.003	-0.005	27.500	0.212	0.212	0.000	0.000	0.000	0.000
386	A	398	ALA	0	-0.039	-0.001	27.428	-0.186	-0.186	0.000	0.000	0.000	0.000
387	A	399	ALA	0	0.001	0.003	28.465	-0.152	-0.152	0.000	0.000	0.000	0.000
388	A	400	ASN	0	-0.016	-0.022	31.297	-0.065	-0.065	0.000	0.000	0.000	0.000
389	A	401	PHE	0	0.030	0.026	26.701	0.165	0.165	0.000	0.000	0.000	0.000
390	A	402	ASN	0	0.003	-0.008	29.719	0.174	0.174	0.000	0.000	0.000	0.000
391	A	403	GLY	0	-0.001	0.010	27.432	0.142	0.142	0.000	0.000	0.000	0.000
392	A	404	GLN	0	0.016	-0.013	26.198	-0.269	-0.269	0.000	0.000	0.000	0.000
393	A	405	ASN	0	0.031	0.036	28.790	0.267	0.267	0.000	0.000	0.000	0.000
394	A	406	THR	0	-0.013	-0.017	31.252	0.136	0.136	0.000	0.000	0.000	0.000
395	A	407	GLU	-1	-0.847	-0.923	33.461	-7.951	-7.951	0.000	0.000	0.000	0.000
396	A	408	ILE	0	-0.054	-0.019	33.765	0.131	0.131	0.000	0.000	0.000	0.000
397	A	409	ASN	0	-0.030	-0.017	27.642	0.160	0.160	0.000	0.000	0.000	0.000
398	A	410	ASN	0	0.001	-0.007	31.541	-0.292	-0.292	0.000	0.000	0.000	0.000
399	A	411	MET	0	-0.004	0.001	32.071	0.033	0.033	0.000	0.000	0.000	0.000
400	A	412	ASN	0	-0.074	-0.053	26.687	-0.503	-0.503	0.000	0.000	0.000	0.000
401	A	413	PHE	0	-0.054	-0.023	27.253	-0.350	-0.350	0.000	0.000	0.000	0.000
402	A	414	THR	0	0.002	0.015	31.164	0.384	0.384	0.000	0.000	0.000	0.000
403	A	415	LYS	1	0.948	0.969	33.133	8.074	8.074	0.000	0.000	0.000	0.000
404	A	416	LEU	0	-0.057	-0.028	31.963	0.126	0.126	0.000	0.000	0.000	0.000
405	A	417	LYS	0	0.066	0.043	35.851	-0.295	-0.295	0.000	0.000	0.000	0.000

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