FMO DATABASE

FMODB ID: G8VQ1

Calculation Name: 1A0D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: manganese (ii) ion

Ligand 3-letter code: MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A0D

Chain ID: A

ChEMBL ID:

UniProt ID: P54273

Base Structure: X-ray

Registration Date: 2025-09-02

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	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8058633.210484
FMO2-HF: Nuclear repulsion	7884486.694648
FMO2-HF: Total energy	-174146.515837
FMO2-MP2: Total energy	-174656.232219

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:PRO)

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

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.
-333.993	-326.766	18.572	-13.461	-12.339	-0.158

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.717 / q_NPA : 0.845

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	0.007	-0.013	2.957	8.426	11.294	0.004	-1.355	-1.517	-0.004
4	A	4	ASP	-1	-0.863	-0.932	1.935	-126.848	-127.392	15.422	-8.546	-6.333	-0.100
5	A	5	ASN	0	-0.081	-0.032	4.105	6.761	7.067	0.000	-0.110	-0.196	-0.001
85	A	85	GLU	-1	-0.728	-0.848	2.470	-92.279	-87.901	3.144	-3.403	-4.119	-0.053
89	A	89	LYS	1	0.804	0.895	3.540	56.711	56.930	0.002	-0.047	-0.174	0.000
6	A	6	ILE	0	-0.005	0.013	7.353	3.131	3.131	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.003	-0.005	7.322	-4.182	-4.182	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.027	-0.021	9.461	0.953	0.953	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	0.003	11.011	1.346	1.346	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.009	0.012	14.119	0.733	0.733	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.009	0.011	17.349	0.254	0.254	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.850	-0.894	19.307	-15.373	-15.373	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.008	0.021	22.908	0.521	0.521	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.029	-0.001	25.755	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.067	-0.022	28.112	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.001	-0.025	22.420	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.911	0.929	24.726	11.000	11.000	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.010	0.001	16.981	-0.383	-0.383	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.018	-0.013	18.012	0.334	0.334	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.023	-0.016	12.681	-0.248	-0.248	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.006	0.002	15.988	-0.604	-0.604	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.010	-0.001	16.864	0.427	0.427	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.832	0.904	20.722	13.966	13.966	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.041	-0.041	24.332	0.552	0.552	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.018	-0.014	19.749	0.619	0.619	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.004	-0.016	22.309	-1.032	-1.032	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.008	0.007	20.029	0.486	0.486	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.926	-0.976	23.083	-13.047	-13.047	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.840	-0.899	25.871	-10.170	-10.170	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.829	0.898	28.518	9.285	9.285	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.016	31.065	0.117	0.117	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.031	0.030	33.635	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.923	-0.971	35.913	-8.658	-8.658	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.915	0.977	31.189	9.271	9.271	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	-0.007	26.440	0.154	0.154	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.003	0.016	25.831	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.825	-0.893	20.696	-14.807	-14.807	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.911	-0.954	24.696	-10.491	-10.491	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.042	-0.037	27.587	0.237	0.237	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.030	-0.015	25.258	0.203	0.203	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.805	0.879	24.223	11.005	11.005	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.020	0.007	20.684	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.025	-0.001	19.998	-0.608	-0.608	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.023	-0.017	15.274	0.073	0.073	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.069	0.056	18.739	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.021	0.002	13.296	-1.195	-1.195	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.034	-0.023	16.536	-1.167	-1.167	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.013	0.006	18.246	-1.015	-1.015	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.082	-0.033	13.481	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.010	0.003	10.796	-1.386	-1.386	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.136	-0.082	13.785	-0.201	-0.201	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.027	0.028	16.770	0.483	0.483	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.788	-0.884	17.536	-14.911	-14.911	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.021	0.008	19.682	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.093	-0.061	22.297	0.636	0.636	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.870	-0.940	25.239	-10.609	-10.609	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.025	-0.012	28.711	0.073	0.073	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.050	-0.022	31.955	0.365	0.365	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.034	-0.024	29.287	0.070	0.070	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.010	0.010	26.065	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.034	0.027	22.352	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.084	-0.060	21.450	0.100	0.100	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.067	0.010	17.018	-0.697	-0.697	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.007	0.013	12.956	-0.471	-0.471	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.916	0.954	11.123	19.900	19.900	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.004	0.014	6.677	1.620	1.620	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.016	0.002	7.630	-0.692	-0.692	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.010	-0.018	9.789	1.365	1.365	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.919	0.976	8.135	31.652	31.652	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.013	0.019	7.279	1.782	1.782	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.022	-0.006	13.801	1.251	1.251	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.034	0.016	16.376	-0.358	-0.358	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.055	0.017	16.663	-0.590	-0.590	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.918	-0.938	12.965	-19.253	-19.253	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.021	11.835	-1.684	-1.684	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	0.008	12.422	-0.794	-0.794	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.902	0.938	10.873	18.496	18.496	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.032	0.018	7.649	-1.295	-1.295	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.896	0.961	7.584	16.673	16.673	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.046	0.029	9.858	-0.525	-0.525	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.880	-0.926	5.002	-35.970	-35.970	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.002	-0.007	5.397	-2.854	-2.854	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.008	0.005	6.294	0.227	0.227	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.031	0.001	8.860	0.951	0.951	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.026	-0.022	6.308	0.984	0.984	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.035	-0.030	9.014	1.893	1.893	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.951	-0.963	7.058	-31.108	-31.108	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.024	0.011	9.576	1.480	1.480	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.013	0.005	12.896	1.665	1.665	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.002	0.016	13.692	1.444	1.444	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.010	0.004	16.355	-0.494	-0.494	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.015	-0.009	19.100	0.162	0.162	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.015	-0.011	16.552	-0.840	-0.840	0.000	0.000	0.000	0.000
96	A	96	CYS	0	0.017	0.040	18.670	0.683	0.683	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.027	-0.029	18.890	-0.681	-0.681	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.896	0.921	20.941	13.345	13.345	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.786	-0.887	21.691	-12.046	-12.046	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.032	-0.026	21.799	-0.363	-0.363	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.805	-0.874	18.623	-14.381	-14.381	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.022	-0.015	16.385	-0.963	-0.963	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.018	0.006	16.416	-0.850	-0.850	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.054	-0.013	18.357	0.460	0.460	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.825	-0.921	21.267	-10.456	-10.456	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.005	-0.006	25.010	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.974	-0.976	26.919	-9.218	-9.218	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.050	-0.051	30.390	0.379	0.379	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.015	0.002	29.875	-0.334	-0.334	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.962	0.978	29.946	8.850	8.850	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.796	-0.881	26.929	-10.601	-10.601	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.005	-0.001	25.766	-0.510	-0.510	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.073	-0.051	25.224	-0.277	-0.277	0.000	0.000	0.000	0.000
114	A	114	LYS	0	0.015	0.016	22.815	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.008	-0.017	21.661	-0.374	-0.374	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.009	-0.001	20.367	-0.703	-0.703	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.809	-0.882	20.923	-11.921	-11.921	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.003	0.001	17.610	-0.454	-0.454	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.026	-0.018	14.812	-0.845	-0.845	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.008	0.004	16.797	-0.627	-0.627	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.866	-0.921	19.025	-13.544	-13.544	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.056	-0.013	10.143	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.026	0.009	14.300	-0.955	-0.955	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.843	-0.904	15.727	-13.433	-13.433	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.068	-1.046	15.256	-17.593	-17.593	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.038	0.024	7.800	-2.534	-2.534	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.015	-0.004	13.278	-0.245	-0.245	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.888	0.949	16.154	15.027	15.027	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.104	-0.046	12.239	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.047	0.031	11.872	-0.592	-0.592	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.775	0.872	14.029	17.552	17.552	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.042	-0.017	14.663	0.625	0.625	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.915	0.960	16.541	14.558	14.558	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.024	0.013	19.340	-0.282	-0.282	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.005	0.012	21.253	0.558	0.558	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.050	-0.004	23.523	0.473	0.473	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.016	-0.002	23.243	-0.434	-0.434	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.019	-0.026	24.769	0.476	0.476	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.014	0.007	25.987	-0.393	-0.393	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.014	-0.017	25.330	0.609	0.609	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.013	-0.001	28.184	0.118	0.118	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.054	0.013	27.006	0.309	0.309	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.007	0.002	26.433	0.047	0.047	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.027	0.021	29.497	0.236	0.236	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.024	-0.001	31.124	0.237	0.237	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.839	0.925	30.726	9.730	9.730	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.008	-0.009	31.216	0.181	0.181	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.005	36.125	0.024	0.024	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.019	-0.012	38.060	0.045	0.045	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.101	0.064	38.945	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.079	-0.059	35.976	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.035	-0.026	38.020	0.174	0.174	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.063	-0.076	40.103	0.215	0.215	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.043	0.003	40.437	0.193	0.193	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.023	-0.010	42.400	0.083	0.083	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.001	-0.001	42.630	0.203	0.203	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.066	0.021	42.741	-0.157	-0.157	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.880	-0.942	41.077	-7.282	-7.282	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.073	-0.030	37.480	-0.244	-0.244	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.007	0.023	37.936	-0.236	-0.236	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.018	0.002	38.812	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.010	-0.018	31.550	-0.286	-0.286	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.003	0.000	34.156	-0.314	-0.314	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.024	0.017	34.183	-0.225	-0.225	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.011	-0.002	34.457	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.865	0.931	27.018	10.675	10.675	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.011	0.013	30.084	-0.326	-0.326	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.845	0.930	31.777	8.591	8.591	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.858	0.912	26.402	10.792	10.792	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.017	27.204	-0.357	-0.357	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.013	0.008	27.791	-0.272	-0.272	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.810	-0.888	29.434	-9.512	-9.512	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.026	-0.016	23.123	-0.216	-0.216	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.006	0.017	25.089	-0.362	-0.362	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.846	0.917	26.991	9.239	9.239	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.732	0.838	22.233	12.720	12.720	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.020	20.125	-0.268	-0.268	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.030	0.003	23.108	-0.311	-0.311	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.043	-0.019	25.035	-0.139	-0.139	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.827	-0.884	25.918	-10.314	-10.314	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.085	-0.069	27.630	0.815	0.815	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.006	-0.004	27.968	-0.455	-0.455	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.021	0.027	28.398	0.394	0.394	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.038	-0.005	30.358	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.028	0.022	29.900	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.053	0.028	32.875	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.006	0.004	33.316	0.188	0.188	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.832	0.895	32.902	9.084	9.084	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.735	-0.819	36.942	-7.920	-7.920	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.019	-0.007	39.407	0.022	0.022	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.006	0.022	42.107	0.076	0.076	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.925	-0.966	41.928	-7.553	-7.553	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.014	-0.037	44.238	0.124	0.124	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.047	0.020	48.098	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.066	-0.034	50.708	0.074	0.074	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.039	-0.020	47.030	0.104	0.104	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.010	0.025	47.469	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.870	-0.930	49.315	-5.900	-5.900	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.035	0.006	48.203	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.803	0.900	49.213	5.916	5.916	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.001	-0.003	49.024	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.818	-0.899	45.320	-6.985	-6.985	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.009	0.010	45.097	-0.155	-0.155	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.792	-0.864	46.328	-6.185	-6.185	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.018	-0.002	44.780	0.065	0.065	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.066	0.036	39.463	-0.105	-0.105	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.026	0.012	42.148	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.868	0.922	44.140	6.377	6.377	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.018	-0.005	35.732	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.008	0.003	37.807	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.019	-0.014	40.443	-0.143	-0.143	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.027	-0.017	40.931	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.003	0.014	36.421	-0.110	-0.110	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.010	-0.008	37.547	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.927	-0.957	39.541	-7.081	-7.081	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.060	-0.052	33.989	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.020	0.010	35.653	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.881	0.950	36.605	7.122	7.122	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.960	-0.972	38.886	-7.720	-7.720	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.037	-0.018	32.287	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.008	-0.005	34.868	-0.204	-0.204	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.042	-0.027	29.069	-0.146	-0.146	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.895	-0.932	32.507	-9.493	-9.493	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.065	0.037	31.230	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.093	-0.056	32.111	0.369	0.369	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.016	0.002	32.459	-0.288	-0.288	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.017	-0.004	30.146	0.196	0.196	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.017	0.005	33.677	-0.108	-0.108	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.843	-0.930	30.063	-10.341	-10.341	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.039	-0.011	34.233	0.043	0.043	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.772	0.879	32.270	9.333	9.333	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.007	0.015	36.835	0.131	0.131	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.892	0.946	38.272	8.068	8.068	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.802	-0.881	33.606	-9.600	-9.600	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.014	-0.024	33.126	-0.201	-0.201	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.013	0.007	35.826	0.080	0.080	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.946	0.981	39.392	6.803	6.803	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.025	-0.012	42.499	0.082	0.082	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.035	0.029	35.763	-0.117	-0.117	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.047	-0.062	40.936	0.194	0.194	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.910	-0.953	38.291	-7.914	-7.914	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.060	-0.026	39.369	-0.169	-0.169	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.784	-0.874	40.658	-7.438	-7.438	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.002	0.000	39.091	0.035	0.035	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.008	0.005	41.379	0.102	0.102	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.013	-0.014	43.822	0.116	0.116	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.050	0.027	40.633	0.095	0.095	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.028	-0.004	42.635	0.055	0.055	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.047	0.021	44.714	0.102	0.102	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.004	0.009	42.299	0.160	0.160	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.035	0.003	40.652	0.097	0.097	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.045	-0.030	45.164	0.046	0.046	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.072	-0.038	48.667	0.144	0.144	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.046	-0.055	46.836	0.113	0.113	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.016	0.007	48.014	-0.038	-0.038	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.014	-0.015	42.407	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.889	0.945	43.263	6.748	6.748	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.901	-0.955	43.131	-6.874	-6.874	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.043	-0.019	40.196	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.002	-0.006	36.673	-0.242	-0.242	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.847	0.952	36.001	8.256	8.256	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.012	-0.011	36.063	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.064	-0.045	28.809	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.001	-0.023	32.589	0.215	0.215	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.753	-0.882	29.259	-10.792	-10.792	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.007	0.004	31.066	0.369	0.369	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.022	0.018	30.991	0.118	0.118	0.000	0.000	0.000	0.000
268	A	268	HIS	1	0.875	0.943	30.626	10.371	10.371	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.023	0.018	34.884	0.301	0.301	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.027	0.002	35.945	0.194	0.194	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.070	-0.013	35.549	0.311	0.311	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.010	-0.013	38.495	0.193	0.193	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.054	-0.008	41.283	0.229	0.229	0.000	0.000	0.000	0.000
274	A	274	HIS	1	0.727	0.842	40.810	7.600	7.600	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.013	-0.013	39.710	-0.122	-0.122	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.072	0.026	31.296	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.811	-0.920	37.050	-8.035	-8.035	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.082	-0.027	39.181	0.259	0.259	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.744	-0.880	37.879	-7.669	-7.669	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.006	0.011	34.128	0.032	0.032	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.845	0.903	38.279	7.346	7.346	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.011	-0.004	41.919	0.145	0.145	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.032	0.026	38.964	0.119	0.119	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.878	0.934	39.907	7.573	7.573	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.062	-0.029	41.322	0.098	0.098	0.000	0.000	0.000	0.000
286	A	286	HIS	0	-0.057	-0.031	44.151	0.309	0.309	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.006	-0.001	42.515	0.055	0.055	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.074	-0.033	39.900	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.015	0.021	34.729	-0.153	-0.153	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.016	-0.016	34.547	0.035	0.035	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.011	0.004	28.544	-0.307	-0.307	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.025	-0.004	29.414	0.336	0.336	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.740	-0.839	26.626	-12.018	-12.018	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.036	-0.027	25.347	0.392	0.392	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.029	-0.029	25.504	-0.210	-0.210	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.042	0.013	27.319	0.321	0.321	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.060	0.040	29.619	-0.258	-0.258	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.861	-0.930	32.323	-8.751	-8.751	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.016	-0.020	34.693	0.211	0.211	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.076	-0.033	38.047	0.307	0.307	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.070	-0.022	33.758	0.101	0.101	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.033	-0.013	37.366	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.035	-0.026	32.442	0.324	0.324	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.767	-0.889	30.199	-9.876	-9.876	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.081	-0.051	30.007	-0.243	-0.243	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.779	-0.879	25.549	-12.102	-12.102	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.890	-0.949	25.243	-11.439	-11.439	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.016	-0.010	19.265	-0.115	-0.115	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.063	-0.023	24.533	0.284	0.284	0.000	0.000	0.000	0.000
310	A	310	THR	0	0.006	-0.005	25.944	-0.200	-0.200	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.832	-0.895	28.402	-8.861	-8.861	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.065	0.019	29.788	0.023	0.023	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.067	-0.020	32.868	0.138	0.138	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.003	-0.021	32.988	0.164	0.164	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.044	-0.031	28.886	0.141	0.141	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.003	-0.015	32.045	0.031	0.031	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.049	-0.033	34.987	0.162	0.162	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.005	0.009	32.949	0.144	0.144	0.000	0.000	0.000	0.000
319	A	319	MET	0	0.008	0.009	31.163	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	320	TYR	0	0.008	0.017	34.201	0.208	0.208	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.803	-0.877	37.446	-7.427	-7.427	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.018	0.005	31.632	0.103	0.103	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.007	-0.002	34.215	0.045	0.045	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.801	0.872	36.892	7.320	7.320	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.064	-0.031	36.268	0.422	0.422	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.019	0.005	38.114	0.024	0.024	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.020	-0.008	33.981	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.013	-0.009	28.313	0.197	0.197	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.027	-0.007	32.153	0.052	0.052	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.844	0.919	30.374	9.476	9.476	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.091	0.055	28.858	-0.391	-0.391	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.004	-0.012	26.027	-0.124	-0.124	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.028	0.008	25.434	0.301	0.301	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.010	-0.022	22.237	-1.284	-1.284	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.008	-0.010	20.208	0.347	0.347	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.795	-0.885	21.527	-13.197	-13.197	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.030	-0.021	22.399	0.523	0.523	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.845	0.931	21.154	11.452	11.452	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.010	0.014	17.682	0.476	0.476	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.842	0.893	21.019	12.763	12.763	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.923	0.941	22.591	11.738	11.738	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.004	-0.007	23.555	-0.144	-0.144	0.000	0.000	0.000	0.000
343	A	343	SER	0	-0.055	-0.007	20.175	0.172	0.172	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.021	-0.010	18.140	-0.318	-0.318	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.913	-0.949	14.910	-19.083	-19.083	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.033	-0.034	10.154	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.818	-0.912	10.964	-27.045	-27.045	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.829	-0.921	13.315	-16.532	-16.532	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.050	-0.015	11.851	1.017	1.017	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.039	0.018	8.258	0.520	0.520	0.000	0.000	0.000	0.000
351	A	351	TYR	0	0.024	0.009	14.170	0.997	0.997	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.004	0.009	17.545	0.914	0.914	0.000	0.000	0.000	0.000
353	A	353	HIS	1	0.877	0.930	16.053	18.820	18.820	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.013	0.014	15.343	0.567	0.567	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.008	0.011	19.055	0.720	0.720	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.031	0.030	21.815	0.660	0.660	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.047	-0.019	17.837	0.269	0.269	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.717	-0.847	22.466	-13.051	-13.051	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.016	-0.016	24.390	0.699	0.699	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.020	-0.004	25.936	0.591	0.591	0.000	0.000	0.000	0.000
361	A	361	ALA	0	-0.005	0.017	25.595	0.343	0.343	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.021	-0.008	27.598	0.379	0.379	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.022	0.011	30.283	0.343	0.343	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.006	-0.008	29.368	0.356	0.356	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.874	0.932	30.850	10.337	10.337	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.021	0.011	33.527	0.306	0.306	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.018	-0.013	35.284	0.302	0.302	0.000	0.000	0.000	0.000
368	A	368	HIS	0	-0.023	-0.025	35.828	0.114	0.114	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.793	0.872	37.639	7.866	7.866	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.024	-0.022	39.342	0.248	0.248	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.069	-0.025	38.999	0.219	0.219	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.843	-0.898	41.070	-7.602	-7.602	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.790	-0.849	43.568	-6.985	-6.985	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.756	0.831	45.766	6.402	6.402	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.005	0.023	44.577	0.140	0.140	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.039	-0.034	42.566	0.137	0.137	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.826	-0.895	46.255	-6.761	-6.761	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.836	-0.897	49.250	-5.917	-5.917	0.000	0.000	0.000	0.000
379	A	379	PHE	0	-0.028	-0.023	51.741	0.139	0.139	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.038	-0.023	48.691	0.114	0.114	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.809	-0.882	52.847	-5.852	-5.852	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.967	-0.980	54.810	-5.378	-5.378	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.900	0.951	53.822	5.877	5.877	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.017	-0.006	53.398	0.019	0.019	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.887	0.944	58.063	5.153	5.153	0.000	0.000	0.000	0.000
386	A	386	SER	0	0.035	0.020	60.331	0.040	0.040	0.000	0.000	0.000	0.000
387	A	387	TYR	0	-0.039	-0.024	59.957	0.071	0.071	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.023	-0.007	60.916	-0.040	-0.040	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.896	-0.942	62.587	-4.893	-4.893	0.000	0.000	0.000	0.000
390	A	390	GLY	0	-0.008	-0.009	66.347	0.004	0.004	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.052	0.015	68.598	-0.039	-0.039	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.035	0.024	65.207	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.895	0.943	64.009	4.800	4.800	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.881	-0.947	65.078	-4.533	-4.533	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.034	-0.017	62.924	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	VAL	0	-0.029	-0.006	59.622	-0.042	-0.042	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.912	-0.954	61.926	-5.079	-5.079	0.000	0.000	0.000	0.000
398	A	398	GLY	0	-0.014	0.010	64.352	0.032	0.032	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.069	-0.036	65.828	0.087	0.087	0.000	0.000	0.000	0.000
400	A	400	ALA	0	-0.008	0.005	67.906	0.091	0.091	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.821	-0.916	69.200	-4.394	-4.394	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.028	-0.017	68.327	0.002	0.002	0.000	0.000	0.000	0.000
403	A	403	HIS	0	0.011	0.025	72.856	0.044	0.044	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.810	0.907	72.870	4.447	4.447	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.016	-0.012	68.468	0.006	0.006	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.939	-0.962	72.568	-4.162	-4.162	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.008	-0.010	75.500	0.033	0.033	0.000	0.000	0.000	0.000
408	A	408	HIS	0	-0.023	-0.012	71.468	0.052	0.052	0.000	0.000	0.000	0.000
409	A	409	ALA	0	-0.003	-0.012	73.156	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.031	-0.019	74.724	0.025	0.025	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.086	-0.030	76.894	0.029	0.029	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.046	-0.008	71.281	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.008	-0.004	75.628	0.040	0.040	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.910	-0.955	71.848	-4.514	-4.514	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.030	-0.017	67.462	-0.024	-0.024	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.055	-0.023	68.061	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	417	ASN	0	0.017	0.010	62.567	-0.067	-0.067	0.000	0.000	0.000	0.000
418	A	418	GLN	0	0.028	0.009	60.392	-0.035	-0.035	0.000	0.000	0.000	0.000
419	A	419	SER	0	-0.026	-0.019	57.947	-0.092	-0.092	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.058	0.017	55.366	-0.024	-0.024	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.932	0.970	53.581	5.445	5.445	0.000	0.000	0.000	0.000
422	A	422	GLN	0	0.084	0.047	49.260	-0.200	-0.200	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.848	-0.928	49.447	-6.167	-6.167	0.000	0.000	0.000	0.000
424	A	424	ARG	1	0.913	0.967	49.847	6.138	6.138	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.036	0.014	47.807	-0.073	-0.073	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.962	0.982	44.652	6.825	6.825	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.055	-0.035	45.050	-0.122	-0.122	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.003	0.007	45.782	-0.053	-0.053	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.024	0.019	39.598	-0.112	-0.112	0.000	0.000	0.000	0.000
430	A	430	ASN	0	0.017	0.011	40.942	-0.309	-0.309	0.000	0.000	0.000	0.000
431	A	431	GLN	0	-0.092	-0.053	41.223	-0.021	-0.021	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.016	-0.059	40.420	-0.067	-0.067	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.025	-0.005	34.998	-0.200	-0.200	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.043	-0.024	36.720	-0.208	-0.208	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.929	-0.952	38.516	-7.379	-7.379	0.000	0.000	0.000	0.000
436	A	436	VAL	0	-0.051	-0.024	32.613	-0.066	-0.066	0.000	0.000	0.000	0.000
437	A	437	CYS	-1	-1.004	-0.981	34.274	-9.151	-9.151	0.000	0.000	0.000	0.000

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