FMO DATABASE

FMODB ID: GVM61

Calculation Name: 6EPB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: imidazole | acetate ion | 1,2-ethanediol | zinc ion

Ligand 3-letter code: IMD | ACT | EDO | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EPB

Chain ID: A

ChEMBL ID:

UniProt ID: P48827

Base Structure: X-ray

Registration Date: 2025-10-06

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	389
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6572625.193778
FMO2-HF: Nuclear repulsion	6424506.709336
FMO2-HF: Total energy	-148118.484442
FMO2-MP2: Total energy	-148555.189218

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:35:ALA)

Summations of interaction energy for fragment #1(A:35: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.
-212.202	-207.111	24.297	-15.339	-14.05	-0.176

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.863

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	37	GLY	0	0.040	0.030	2.622	14.640	17.248	0.153	-1.352	-1.410	-0.003
4	A	38	TYR	0	-0.006	-0.008	2.075	-33.955	-33.188	4.046	-2.628	-2.184	-0.037
5	A	39	ALA	0	0.008	0.007	4.656	-0.516	-0.420	-0.001	-0.006	-0.089	0.000
32	A	66	HIS	0	-0.023	-0.034	4.168	-2.489	-2.365	-0.001	-0.008	-0.114	0.000
173	A	207	LEU	0	-0.008	0.003	4.394	-0.380	-0.308	-0.001	-0.008	-0.063	0.000
199	A	233	TYR	0	-0.005	-0.018	2.014	-26.242	-24.906	4.271	-2.645	-2.963	-0.037
368	A	402	ASP	-1	-0.783	-0.873	1.789	-109.216	-111.146	14.291	-7.137	-5.226	-0.087
369	A	403	THR	0	0.006	-0.002	3.858	8.682	8.895	0.000	-0.045	-0.167	0.000
370	A	404	THR	0	-0.097	-0.061	2.298	6.368	8.117	1.540	-1.499	-1.791	-0.012
371	A	405	GLN	0	0.006	0.009	4.759	2.473	2.529	-0.001	-0.011	-0.043	0.000
6	A	40	ASN	0	0.007	-0.003	5.698	5.921	5.921	0.000	0.000	0.000	0.000
7	A	41	SER	0	-0.017	-0.002	8.699	0.162	0.162	0.000	0.000	0.000	0.000
8	A	42	VAL	0	0.006	-0.003	10.607	1.617	1.617	0.000	0.000	0.000	0.000
9	A	43	TYR	0	-0.001	-0.012	14.251	-0.807	-0.807	0.000	0.000	0.000	0.000
10	A	44	PHE	0	-0.032	-0.023	16.750	0.551	0.551	0.000	0.000	0.000	0.000
11	A	45	THR	0	0.030	0.018	19.168	0.100	0.100	0.000	0.000	0.000	0.000
12	A	46	ASN	0	-0.003	-0.010	22.471	0.410	0.410	0.000	0.000	0.000	0.000
13	A	47	TRP	0	0.041	0.006	24.165	0.259	0.259	0.000	0.000	0.000	0.000
14	A	48	GLY	0	0.008	0.000	25.426	0.413	0.413	0.000	0.000	0.000	0.000
15	A	49	ILE	0	-0.077	-0.025	26.230	0.257	0.257	0.000	0.000	0.000	0.000
16	A	50	TYR	0	-0.068	-0.066	28.346	0.427	0.427	0.000	0.000	0.000	0.000
17	A	51	ASP	-1	-0.887	-0.944	31.742	-9.312	-9.312	0.000	0.000	0.000	0.000
18	A	52	ARG	1	0.846	0.916	26.826	11.417	11.417	0.000	0.000	0.000	0.000
19	A	53	ASN	0	-0.072	-0.026	29.381	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	54	PHE	0	-0.009	0.009	20.912	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	55	GLN	0	0.024	-0.003	25.281	-0.221	-0.221	0.000	0.000	0.000	0.000
22	A	56	PRO	0	-0.017	-0.014	20.593	-0.338	-0.338	0.000	0.000	0.000	0.000
23	A	57	ALA	0	-0.006	-0.009	20.699	-0.637	-0.637	0.000	0.000	0.000	0.000
24	A	58	ASP	-1	-0.874	-0.923	23.138	-12.105	-12.105	0.000	0.000	0.000	0.000
25	A	59	LEU	0	-0.045	-0.013	16.918	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	60	VAL	0	0.005	0.004	17.814	0.230	0.230	0.000	0.000	0.000	0.000
27	A	61	ALA	0	0.011	-0.005	15.231	-1.079	-1.079	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.015	0.011	13.665	-1.202	-1.202	0.000	0.000	0.000	0.000
29	A	63	ASP	-1	-0.878	-0.921	13.306	-20.102	-20.102	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.052	-0.017	11.302	-1.650	-1.650	0.000	0.000	0.000	0.000
31	A	65	THR	0	-0.020	-0.006	5.924	-1.840	-1.840	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.007	0.006	9.571	1.333	1.333	0.000	0.000	0.000	0.000
34	A	68	ILE	0	0.026	0.015	11.339	-0.322	-0.322	0.000	0.000	0.000	0.000
35	A	69	TYR	0	-0.036	-0.046	14.396	1.265	1.265	0.000	0.000	0.000	0.000
36	A	70	SER	0	0.010	0.005	17.801	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	71	PHE	0	-0.013	-0.013	19.326	0.582	0.582	0.000	0.000	0.000	0.000
38	A	72	MET	0	-0.029	0.006	21.300	0.607	0.607	0.000	0.000	0.000	0.000
39	A	73	ASN	0	0.042	0.027	23.659	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	74	LEU	0	-0.010	-0.003	24.818	-0.200	-0.200	0.000	0.000	0.000	0.000
41	A	75	GLN	0	0.008	0.015	27.463	0.334	0.334	0.000	0.000	0.000	0.000
42	A	76	ALA	0	0.042	0.009	29.625	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	77	ASP	-1	-0.834	-0.892	31.550	-9.817	-9.817	0.000	0.000	0.000	0.000
44	A	78	GLY	0	-0.001	-0.006	27.436	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	79	THR	0	-0.027	-0.012	26.536	-0.526	-0.526	0.000	0.000	0.000	0.000
46	A	80	VAL	0	-0.001	0.006	22.392	0.112	0.112	0.000	0.000	0.000	0.000
47	A	81	ILE	0	-0.037	-0.030	25.770	0.218	0.218	0.000	0.000	0.000	0.000
48	A	82	SER	0	-0.013	-0.046	26.044	-0.232	-0.232	0.000	0.000	0.000	0.000
49	A	83	GLY	0	0.013	0.001	26.708	0.354	0.354	0.000	0.000	0.000	0.000
50	A	84	ASP	-1	-0.793	-0.867	28.219	-10.077	-10.077	0.000	0.000	0.000	0.000
51	A	85	THR	0	0.001	-0.009	28.545	-0.326	-0.326	0.000	0.000	0.000	0.000
52	A	86	TYR	0	0.018	0.019	29.834	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	87	ALA	0	0.020	-0.006	27.244	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.728	-0.793	24.998	-13.030	-13.030	0.000	0.000	0.000	0.000
55	A	89	TYR	0	-0.063	-0.037	25.528	-0.419	-0.419	0.000	0.000	0.000	0.000
56	A	90	GLU	-1	-0.827	-0.902	27.682	-9.453	-9.453	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.887	0.968	29.413	10.983	10.983	0.000	0.000	0.000	0.000
58	A	92	HIS	1	0.783	0.883	30.714	9.119	9.119	0.000	0.000	0.000	0.000
59	A	93	TYR	0	-0.007	-0.034	27.424	0.131	0.131	0.000	0.000	0.000	0.000
60	A	94	ALA	0	-0.002	-0.012	31.653	0.192	0.192	0.000	0.000	0.000	0.000
61	A	95	ASP	-1	-0.857	-0.914	29.266	-10.816	-10.816	0.000	0.000	0.000	0.000
62	A	96	ASP	-1	-0.776	-0.872	29.508	-11.055	-11.055	0.000	0.000	0.000	0.000
63	A	97	SER	0	0.006	0.019	32.254	0.390	0.390	0.000	0.000	0.000	0.000
64	A	98	TRP	0	0.002	-0.011	35.030	-0.215	-0.215	0.000	0.000	0.000	0.000
65	A	99	ASN	0	-0.041	-0.027	37.444	0.211	0.211	0.000	0.000	0.000	0.000
66	A	100	ASP	-1	-0.806	-0.863	32.797	-9.433	-9.433	0.000	0.000	0.000	0.000
67	A	101	VAL	0	-0.009	-0.006	35.174	0.126	0.126	0.000	0.000	0.000	0.000
68	A	102	GLY	0	0.017	0.017	33.800	-0.265	-0.265	0.000	0.000	0.000	0.000
69	A	103	THR	0	-0.030	-0.009	30.973	0.176	0.176	0.000	0.000	0.000	0.000
70	A	104	ASN	0	-0.031	-0.029	29.624	-0.646	-0.646	0.000	0.000	0.000	0.000
71	A	105	ALA	0	-0.002	0.010	25.888	0.156	0.156	0.000	0.000	0.000	0.000
72	A	106	TYR	0	-0.057	-0.071	27.723	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	107	GLY	0	0.006	0.022	26.322	-0.432	-0.432	0.000	0.000	0.000	0.000
74	A	108	CYS	0	-0.037	-0.035	22.712	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	109	VAL	0	0.002	0.012	21.664	-0.649	-0.649	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.854	0.923	21.574	10.418	10.418	0.000	0.000	0.000	0.000
77	A	111	GLN	0	-0.015	-0.009	22.853	-0.540	-0.540	0.000	0.000	0.000	0.000
78	A	112	LEU	0	0.026	0.011	17.459	-0.515	-0.515	0.000	0.000	0.000	0.000
79	A	113	PHE	0	-0.002	0.014	17.998	-0.991	-0.991	0.000	0.000	0.000	0.000
80	A	114	LYS	1	0.833	0.903	19.057	11.706	11.706	0.000	0.000	0.000	0.000
81	A	115	VAL	0	-0.011	0.007	16.035	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	116	LYS	1	0.825	0.893	13.305	20.273	20.273	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.790	0.890	15.206	12.674	12.674	0.000	0.000	0.000	0.000
84	A	118	ALA	0	-0.030	-0.008	17.639	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	119	ASN	0	-0.047	-0.025	13.704	-0.361	-0.361	0.000	0.000	0.000	0.000
86	A	120	ARG	1	0.849	0.912	12.505	19.758	19.758	0.000	0.000	0.000	0.000
87	A	121	GLY	0	0.044	0.029	8.676	-1.187	-1.187	0.000	0.000	0.000	0.000
88	A	122	LEU	0	-0.025	0.010	8.111	-3.950	-3.950	0.000	0.000	0.000	0.000
89	A	123	LYS	1	0.771	0.881	4.884	50.624	50.624	0.000	0.000	0.000	0.000
90	A	124	VAL	0	-0.008	-0.008	10.072	0.294	0.294	0.000	0.000	0.000	0.000
91	A	125	LEU	0	-0.035	-0.005	9.183	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	126	LEU	0	0.007	-0.011	13.297	1.082	1.082	0.000	0.000	0.000	0.000
93	A	127	SER	0	0.014	-0.005	16.413	0.252	0.252	0.000	0.000	0.000	0.000
94	A	128	ILE	0	-0.045	-0.029	17.700	1.120	1.120	0.000	0.000	0.000	0.000
95	A	129	GLY	0	0.004	-0.004	20.628	-0.334	-0.334	0.000	0.000	0.000	0.000
96	A	130	GLY	0	0.079	0.043	22.111	0.223	0.223	0.000	0.000	0.000	0.000
97	A	131	TRP	0	-0.048	-0.015	22.847	0.609	0.609	0.000	0.000	0.000	0.000
98	A	132	THR	0	-0.025	-0.015	25.874	0.323	0.323	0.000	0.000	0.000	0.000
99	A	133	TRP	0	-0.031	-0.016	25.859	0.407	0.407	0.000	0.000	0.000	0.000
100	A	134	SER	0	0.051	0.016	24.704	-0.289	-0.289	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.027	-0.018	26.606	0.102	0.102	0.000	0.000	0.000	0.000
102	A	136	ASN	0	-0.019	-0.021	29.105	0.494	0.494	0.000	0.000	0.000	0.000
103	A	137	PHE	0	0.012	0.023	21.644	0.161	0.161	0.000	0.000	0.000	0.000
104	A	138	PRO	0	-0.043	-0.016	26.715	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.021	-0.019	29.167	0.211	0.211	0.000	0.000	0.000	0.000
106	A	140	ALA	0	0.018	0.030	26.321	0.090	0.090	0.000	0.000	0.000	0.000
107	A	141	ALA	0	0.019	0.002	25.129	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	142	SER	0	-0.070	-0.037	26.451	0.115	0.115	0.000	0.000	0.000	0.000
109	A	143	THR	0	-0.016	-0.011	29.972	0.088	0.088	0.000	0.000	0.000	0.000
110	A	144	ASP	-1	-0.847	-0.935	27.780	-11.176	-11.176	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.013	-0.004	28.027	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	146	ASN	0	-0.003	0.000	28.963	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	147	ARG	1	0.886	0.948	24.144	10.996	10.996	0.000	0.000	0.000	0.000
114	A	148	LYS	1	0.970	0.987	23.974	10.137	10.137	0.000	0.000	0.000	0.000
115	A	149	ASN	0	-0.066	-0.046	25.195	-0.372	-0.372	0.000	0.000	0.000	0.000
116	A	150	PHE	0	0.059	0.047	19.569	-0.200	-0.200	0.000	0.000	0.000	0.000
117	A	151	ALA	0	-0.009	0.000	20.574	-0.454	-0.454	0.000	0.000	0.000	0.000
118	A	152	LYS	1	1.003	1.005	21.103	10.695	10.695	0.000	0.000	0.000	0.000
119	A	153	THR	0	-0.032	-0.018	23.485	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	154	ALA	0	0.041	0.024	19.304	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	155	ILE	0	0.019	0.003	17.488	-0.483	-0.483	0.000	0.000	0.000	0.000
122	A	156	THR	0	-0.082	-0.050	19.622	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	157	PHE	0	0.009	-0.001	21.765	0.188	0.188	0.000	0.000	0.000	0.000
124	A	158	MET	0	-0.024	0.021	14.877	-0.441	-0.441	0.000	0.000	0.000	0.000
125	A	159	LYS	1	0.787	0.893	18.246	12.006	12.006	0.000	0.000	0.000	0.000
126	A	160	ASP	-1	-0.790	-0.879	19.679	-11.698	-11.698	0.000	0.000	0.000	0.000
127	A	161	TRP	0	0.001	-0.016	20.334	0.304	0.304	0.000	0.000	0.000	0.000
128	A	162	GLY	0	0.040	0.026	18.353	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	163	PHE	0	-0.012	-0.007	15.115	-0.788	-0.788	0.000	0.000	0.000	0.000
130	A	164	ASP	-1	-0.762	-0.868	9.887	-23.958	-23.958	0.000	0.000	0.000	0.000
131	A	165	GLY	0	0.071	0.011	10.413	-1.937	-1.937	0.000	0.000	0.000	0.000
132	A	166	ILE	0	-0.048	-0.014	11.886	1.441	1.441	0.000	0.000	0.000	0.000
133	A	167	ASP	-1	-0.764	-0.833	12.812	-23.246	-23.246	0.000	0.000	0.000	0.000
134	A	168	ILE	0	-0.030	-0.026	14.575	1.532	1.532	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.701	-0.836	16.864	-18.443	-18.443	0.000	0.000	0.000	0.000
136	A	170	TRP	0	0.004	-0.014	19.310	0.873	0.873	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.807	-0.919	22.145	-13.891	-13.891	0.000	0.000	0.000	0.000
138	A	172	TYR	0	-0.023	-0.044	21.447	0.343	0.343	0.000	0.000	0.000	0.000
139	A	173	PRO	0	-0.063	-0.021	23.137	0.493	0.493	0.000	0.000	0.000	0.000
140	A	174	ALA	0	0.030	0.020	26.241	0.025	0.025	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.834	-0.914	29.406	-9.839	-9.839	0.000	0.000	0.000	0.000
142	A	176	ALA	0	0.051	0.010	28.651	-0.415	-0.415	0.000	0.000	0.000	0.000
143	A	177	THR	0	-0.017	0.012	28.557	-0.290	-0.290	0.000	0.000	0.000	0.000
144	A	178	GLN	0	-0.008	-0.017	27.479	-0.616	-0.616	0.000	0.000	0.000	0.000
145	A	179	ALA	0	0.047	0.023	24.388	-0.444	-0.444	0.000	0.000	0.000	0.000
146	A	180	SER	0	-0.042	-0.037	23.549	-0.604	-0.604	0.000	0.000	0.000	0.000
147	A	181	ASN	0	-0.007	-0.016	24.275	-0.323	-0.323	0.000	0.000	0.000	0.000
148	A	182	MET	0	0.030	0.029	18.359	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	183	ILE	0	-0.001	0.010	18.688	-0.678	-0.678	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.065	-0.027	20.285	-0.339	-0.339	0.000	0.000	0.000	0.000
151	A	185	LEU	0	0.003	-0.004	20.763	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	186	LEU	0	0.023	0.014	15.346	-0.279	-0.279	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.943	0.966	16.868	13.943	13.943	0.000	0.000	0.000	0.000
154	A	188	GLU	-1	-0.822	-0.894	18.631	-12.938	-12.938	0.000	0.000	0.000	0.000
155	A	189	VAL	0	0.005	-0.012	15.740	0.005	0.005	0.000	0.000	0.000	0.000
156	A	190	ARG	1	0.786	0.872	9.742	23.802	23.802	0.000	0.000	0.000	0.000
157	A	191	SER	0	-0.017	0.001	15.427	-0.172	-0.172	0.000	0.000	0.000	0.000
158	A	192	GLN	0	-0.076	-0.067	18.442	0.123	0.123	0.000	0.000	0.000	0.000
159	A	193	LEU	0	0.002	0.004	12.722	0.205	0.205	0.000	0.000	0.000	0.000
160	A	194	ASP	-1	-0.811	-0.877	13.158	-20.930	-20.930	0.000	0.000	0.000	0.000
161	A	195	ALA	0	-0.041	-0.018	15.709	0.425	0.425	0.000	0.000	0.000	0.000
162	A	196	TYR	0	0.000	-0.007	16.770	0.873	0.873	0.000	0.000	0.000	0.000
163	A	197	ALA	0	0.010	0.000	14.385	0.345	0.345	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.037	-0.019	16.383	0.349	0.349	0.000	0.000	0.000	0.000
165	A	199	GLN	0	-0.051	-0.012	18.860	0.471	0.471	0.000	0.000	0.000	0.000
166	A	200	TYR	0	-0.036	-0.039	19.903	0.665	0.665	0.000	0.000	0.000	0.000
167	A	201	ALA	0	-0.036	-0.008	15.160	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	202	PRO	0	0.021	0.010	15.198	-1.087	-1.087	0.000	0.000	0.000	0.000
169	A	203	GLY	0	-0.011	-0.005	13.308	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	204	TYR	0	-0.062	-0.030	9.049	-2.509	-2.509	0.000	0.000	0.000	0.000
171	A	205	HIS	0	-0.044	-0.038	6.164	2.905	2.905	0.000	0.000	0.000	0.000
172	A	206	PHE	0	-0.001	-0.004	7.949	-2.390	-2.390	0.000	0.000	0.000	0.000
174	A	208	LEU	0	-0.030	-0.013	8.493	2.789	2.789	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.089	-0.079	8.771	-2.083	-2.083	0.000	0.000	0.000	0.000
176	A	210	ILE	0	0.019	0.005	11.459	1.874	1.874	0.000	0.000	0.000	0.000
177	A	211	ALA	0	0.028	0.038	13.454	-1.482	-1.482	0.000	0.000	0.000	0.000
178	A	212	ALA	0	-0.024	-0.022	15.905	0.789	0.789	0.000	0.000	0.000	0.000
179	A	213	PRO	0	0.000	0.018	17.462	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	214	ALA	0	0.086	0.045	19.913	-0.136	-0.136	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.043	0.024	21.279	0.489	0.489	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.884	0.916	24.868	11.696	11.696	0.000	0.000	0.000	0.000
183	A	217	ASP	-1	-0.892	-0.931	26.187	-10.395	-10.395	0.000	0.000	0.000	0.000
184	A	218	ASN	0	-0.030	-0.006	24.744	0.517	0.517	0.000	0.000	0.000	0.000
185	A	219	TYR	0	-0.021	-0.043	21.353	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	220	SER	0	-0.076	-0.050	23.200	-0.105	-0.105	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.861	0.936	25.879	10.964	10.964	0.000	0.000	0.000	0.000
188	A	222	LEU	0	-0.007	0.003	19.754	0.125	0.125	0.000	0.000	0.000	0.000
189	A	223	ARG	1	0.869	0.944	21.236	12.652	12.652	0.000	0.000	0.000	0.000
190	A	224	LEU	0	0.024	0.021	18.454	-0.656	-0.656	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.064	0.038	17.142	-1.076	-1.076	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.875	-0.943	16.687	-15.427	-15.427	0.000	0.000	0.000	0.000
193	A	227	LEU	0	-0.031	-0.025	15.688	-0.751	-0.751	0.000	0.000	0.000	0.000
194	A	228	GLY	0	0.037	0.014	12.939	-1.605	-1.605	0.000	0.000	0.000	0.000
195	A	229	GLN	0	-0.067	-0.025	12.084	-1.396	-1.396	0.000	0.000	0.000	0.000
196	A	230	VAL	0	-0.059	-0.040	12.366	-1.109	-1.109	0.000	0.000	0.000	0.000
197	A	231	LEU	0	0.009	0.025	10.992	-0.148	-0.148	0.000	0.000	0.000	0.000
198	A	232	ASP	-1	-0.815	-0.890	5.591	-34.521	-34.521	0.000	0.000	0.000	0.000
200	A	234	ILE	0	-0.003	-0.003	8.103	3.262	3.262	0.000	0.000	0.000	0.000
201	A	235	ASN	0	0.012	0.004	10.192	-2.720	-2.720	0.000	0.000	0.000	0.000
202	A	236	LEU	0	0.001	0.004	12.356	1.847	1.847	0.000	0.000	0.000	0.000
203	A	237	MET	0	0.011	0.003	15.152	-0.169	-0.169	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.044	-0.024	17.635	0.913	0.913	0.000	0.000	0.000	0.000
205	A	239	TYR	0	0.012	-0.025	17.271	0.146	0.146	0.000	0.000	0.000	0.000
206	A	240	ASP	-1	-0.799	-0.845	22.152	-12.579	-12.579	0.000	0.000	0.000	0.000
207	A	241	TYR	0	-0.083	-0.040	21.557	0.178	0.178	0.000	0.000	0.000	0.000
208	A	242	ALA	0	-0.020	-0.029	27.113	0.450	0.450	0.000	0.000	0.000	0.000
209	A	243	GLY	0	0.039	0.005	30.322	-0.189	-0.189	0.000	0.000	0.000	0.000
210	A	244	SER	0	-0.005	-0.003	32.659	0.113	0.113	0.000	0.000	0.000	0.000
211	A	245	PHE	0	-0.018	0.011	29.115	0.366	0.366	0.000	0.000	0.000	0.000
212	A	246	SER	0	0.008	0.010	33.034	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	247	PRO	0	-0.006	-0.009	35.494	0.133	0.133	0.000	0.000	0.000	0.000
214	A	248	LEU	0	-0.037	-0.011	37.367	0.247	0.247	0.000	0.000	0.000	0.000
215	A	249	THR	0	-0.033	-0.027	35.648	-0.252	-0.252	0.000	0.000	0.000	0.000
216	A	250	GLY	0	0.007	0.003	32.395	0.093	0.093	0.000	0.000	0.000	0.000
217	A	251	HIS	0	-0.088	-0.072	27.832	-0.174	-0.174	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.785	-0.906	26.118	-12.081	-12.081	0.000	0.000	0.000	0.000
219	A	253	ALA	0	0.048	0.031	21.821	-0.379	-0.379	0.000	0.000	0.000	0.000
220	A	254	ASN	0	-0.061	-0.036	22.763	-0.403	-0.403	0.000	0.000	0.000	0.000
221	A	255	LEU	0	0.029	0.031	18.831	-0.337	-0.337	0.000	0.000	0.000	0.000
222	A	256	PHE	0	0.005	-0.008	22.135	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	257	ASN	0	0.028	0.011	25.623	0.198	0.198	0.000	0.000	0.000	0.000
224	A	258	ASN	0	0.022	0.003	29.052	0.220	0.220	0.000	0.000	0.000	0.000
225	A	259	PRO	0	-0.016	-0.018	32.037	0.207	0.207	0.000	0.000	0.000	0.000
226	A	260	SER	0	-0.068	-0.043	34.929	0.301	0.301	0.000	0.000	0.000	0.000
227	A	261	ASN	0	-0.011	-0.027	35.593	0.297	0.297	0.000	0.000	0.000	0.000
228	A	262	PRO	0	0.048	0.032	34.048	-0.223	-0.223	0.000	0.000	0.000	0.000
229	A	263	ASN	0	-0.001	0.005	34.052	-0.245	-0.245	0.000	0.000	0.000	0.000
230	A	264	ALA	0	0.018	0.013	33.172	-0.092	-0.092	0.000	0.000	0.000	0.000
231	A	265	THR	0	-0.082	-0.029	29.336	-0.306	-0.306	0.000	0.000	0.000	0.000
232	A	266	PRO	0	0.016	0.028	30.195	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	267	PHE	0	0.031	0.022	25.986	-0.076	-0.076	0.000	0.000	0.000	0.000
234	A	268	ASN	0	-0.016	-0.001	25.119	-0.234	-0.234	0.000	0.000	0.000	0.000
235	A	269	THR	0	0.062	0.037	18.613	-0.245	-0.245	0.000	0.000	0.000	0.000
236	A	270	ASP	-1	-0.796	-0.857	20.475	-14.791	-14.791	0.000	0.000	0.000	0.000
237	A	271	SER	0	-0.038	-0.038	21.434	-0.191	-0.191	0.000	0.000	0.000	0.000
238	A	272	ALA	0	0.053	0.044	20.676	-0.120	-0.120	0.000	0.000	0.000	0.000
239	A	273	VAL	0	0.026	0.000	15.773	-0.485	-0.485	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.820	0.890	17.835	13.709	13.709	0.000	0.000	0.000	0.000
241	A	275	ASP	-1	-0.773	-0.849	20.314	-12.781	-12.781	0.000	0.000	0.000	0.000
242	A	276	TYR	0	-0.043	-0.044	15.803	-0.193	-0.193	0.000	0.000	0.000	0.000
243	A	277	ILE	0	-0.003	0.007	14.722	-0.348	-0.348	0.000	0.000	0.000	0.000
244	A	278	ASN	0	-0.048	-0.028	17.045	-0.210	-0.210	0.000	0.000	0.000	0.000
245	A	279	GLY	0	-0.019	0.001	20.230	0.553	0.553	0.000	0.000	0.000	0.000
246	A	280	GLY	0	-0.018	-0.020	17.620	0.294	0.294	0.000	0.000	0.000	0.000
247	A	281	VAL	0	-0.010	-0.010	12.616	-0.782	-0.782	0.000	0.000	0.000	0.000
248	A	282	PRO	0	-0.016	0.000	9.756	0.240	0.240	0.000	0.000	0.000	0.000
249	A	283	ALA	0	0.081	0.036	10.524	-1.760	-1.760	0.000	0.000	0.000	0.000
250	A	284	ASN	0	0.008	-0.005	5.673	1.938	1.938	0.000	0.000	0.000	0.000
251	A	285	LYS	1	0.842	0.916	5.904	22.172	22.172	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.025	0.001	7.739	0.993	0.993	0.000	0.000	0.000	0.000
253	A	287	VAL	0	-0.034	-0.017	6.993	-2.266	-2.266	0.000	0.000	0.000	0.000
254	A	288	LEU	0	-0.017	-0.013	9.734	2.508	2.508	0.000	0.000	0.000	0.000
255	A	289	GLY	0	0.017	0.000	13.117	-0.529	-0.529	0.000	0.000	0.000	0.000
256	A	290	MET	0	-0.067	-0.044	13.888	1.331	1.331	0.000	0.000	0.000	0.000
257	A	291	PRO	0	0.012	0.025	17.828	-0.402	-0.402	0.000	0.000	0.000	0.000
258	A	292	ILE	0	-0.078	-0.036	18.076	0.060	0.060	0.000	0.000	0.000	0.000
259	A	293	TYR	0	-0.033	-0.050	21.946	0.359	0.359	0.000	0.000	0.000	0.000
260	A	294	GLY	0	0.000	-0.015	25.439	-0.211	-0.211	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.832	0.914	26.503	11.694	11.694	0.000	0.000	0.000	0.000
262	A	296	SER	0	-0.039	-0.032	30.504	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	297	PHE	0	0.018	0.003	32.373	0.118	0.118	0.000	0.000	0.000	0.000
264	A	298	GLN	0	-0.012	-0.029	37.249	0.016	0.016	0.000	0.000	0.000	0.000
265	A	299	ASN	0	-0.053	-0.037	40.827	0.104	0.104	0.000	0.000	0.000	0.000
266	A	300	THR	0	0.040	0.008	38.778	0.055	0.055	0.000	0.000	0.000	0.000
267	A	301	ALA	0	-0.012	-0.006	42.232	0.080	0.080	0.000	0.000	0.000	0.000
268	A	302	GLY	0	0.018	0.013	38.758	0.028	0.028	0.000	0.000	0.000	0.000
269	A	303	ILE	0	0.011	0.017	32.395	0.014	0.014	0.000	0.000	0.000	0.000
270	A	304	GLY	0	0.033	0.023	35.965	0.128	0.128	0.000	0.000	0.000	0.000
271	A	305	GLN	0	-0.060	-0.013	37.208	0.327	0.327	0.000	0.000	0.000	0.000
272	A	306	THR	0	0.044	0.015	39.819	-0.159	-0.159	0.000	0.000	0.000	0.000
273	A	307	TYR	0	-0.067	-0.033	37.444	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	308	ASN	0	-0.028	-0.001	41.954	0.094	0.094	0.000	0.000	0.000	0.000
275	A	309	GLY	0	0.055	0.030	40.593	0.056	0.056	0.000	0.000	0.000	0.000
276	A	310	VAL	0	0.019	0.012	35.063	0.011	0.011	0.000	0.000	0.000	0.000
277	A	311	GLY	0	0.006	0.030	37.059	-0.118	-0.118	0.000	0.000	0.000	0.000
278	A	312	SER	0	0.002	-0.011	38.053	-0.112	-0.112	0.000	0.000	0.000	0.000
279	A	313	GLY	0	0.043	0.009	34.059	-0.141	-0.141	0.000	0.000	0.000	0.000
280	A	314	SER	0	-0.084	-0.034	31.058	0.151	0.151	0.000	0.000	0.000	0.000
281	A	315	TRP	0	-0.022	-0.028	29.512	0.237	0.237	0.000	0.000	0.000	0.000
282	A	316	GLU	-1	-0.872	-0.922	29.487	-10.692	-10.692	0.000	0.000	0.000	0.000
283	A	317	ALA	0	-0.005	-0.011	33.328	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	318	GLY	0	-0.010	-0.005	33.812	-0.150	-0.150	0.000	0.000	0.000	0.000
285	A	319	ILE	0	-0.005	0.005	27.910	-0.273	-0.273	0.000	0.000	0.000	0.000
286	A	320	TRP	0	0.006	-0.004	29.923	0.390	0.390	0.000	0.000	0.000	0.000
287	A	321	ASP	-1	-0.742	-0.875	27.123	-11.680	-11.680	0.000	0.000	0.000	0.000
288	A	322	TYR	0	0.000	-0.029	23.940	0.597	0.597	0.000	0.000	0.000	0.000
289	A	323	LYS	1	0.815	0.901	26.727	11.996	11.996	0.000	0.000	0.000	0.000
290	A	324	ALA	0	-0.041	-0.013	28.279	0.363	0.363	0.000	0.000	0.000	0.000
291	A	325	LEU	0	-0.054	0.003	28.265	0.399	0.399	0.000	0.000	0.000	0.000
292	A	326	PRO	0	-0.006	-0.015	30.140	-0.325	-0.325	0.000	0.000	0.000	0.000
293	A	327	LYS	1	0.879	0.932	33.004	8.865	8.865	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.031	0.006	36.120	0.067	0.067	0.000	0.000	0.000	0.000
295	A	329	GLY	0	-0.021	-0.018	39.424	0.109	0.109	0.000	0.000	0.000	0.000
296	A	330	ALA	0	-0.053	-0.019	36.535	0.116	0.116	0.000	0.000	0.000	0.000
297	A	331	THR	0	-0.004	0.005	36.785	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	332	VAL	0	-0.004	-0.011	30.223	-0.038	-0.038	0.000	0.000	0.000	0.000
299	A	333	GLN	0	-0.009	0.002	33.484	0.129	0.129	0.000	0.000	0.000	0.000
300	A	334	TYR	0	0.027	-0.004	26.041	-0.393	-0.393	0.000	0.000	0.000	0.000
301	A	335	ASP	-1	-0.764	-0.845	30.334	-9.785	-9.785	0.000	0.000	0.000	0.000
302	A	336	SER	0	0.027	0.005	28.921	-0.398	-0.398	0.000	0.000	0.000	0.000
303	A	337	VAL	0	-0.033	-0.006	28.905	-0.308	-0.308	0.000	0.000	0.000	0.000
304	A	338	ALA	0	0.018	0.001	28.258	-0.319	-0.319	0.000	0.000	0.000	0.000
305	A	339	LYS	1	0.838	0.921	23.822	11.448	11.448	0.000	0.000	0.000	0.000
306	A	340	GLY	0	0.093	0.036	24.767	-0.582	-0.582	0.000	0.000	0.000	0.000
307	A	341	TYR	0	0.029	0.003	25.209	0.393	0.393	0.000	0.000	0.000	0.000
308	A	342	TYR	0	0.034	0.004	28.641	0.024	0.024	0.000	0.000	0.000	0.000
309	A	343	SER	0	-0.009	0.016	31.495	0.103	0.103	0.000	0.000	0.000	0.000
310	A	344	TYR	0	-0.037	-0.047	33.967	0.107	0.107	0.000	0.000	0.000	0.000
311	A	345	ASN	0	0.042	0.030	37.647	0.223	0.223	0.000	0.000	0.000	0.000
312	A	346	SER	0	0.030	-0.005	40.743	0.024	0.024	0.000	0.000	0.000	0.000
313	A	347	ALA	0	-0.031	0.004	43.926	0.177	0.177	0.000	0.000	0.000	0.000
314	A	348	THR	0	-0.014	-0.020	41.599	0.115	0.115	0.000	0.000	0.000	0.000
315	A	349	LYS	1	0.926	0.974	43.053	6.777	6.777	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.798	-0.857	37.369	-8.582	-8.582	0.000	0.000	0.000	0.000
317	A	351	LEU	0	-0.030	-0.003	33.595	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	352	ILE	0	-0.005	-0.005	30.831	0.001	0.001	0.000	0.000	0.000	0.000
319	A	353	SER	0	-0.009	0.020	28.801	-0.191	-0.191	0.000	0.000	0.000	0.000
320	A	354	PHE	0	0.022	-0.009	26.460	0.041	0.041	0.000	0.000	0.000	0.000
321	A	355	ASP	-1	-0.754	-0.857	20.843	-14.743	-14.743	0.000	0.000	0.000	0.000
322	A	356	THR	0	0.004	0.006	23.985	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	357	PRO	0	0.063	0.017	21.722	-0.549	-0.549	0.000	0.000	0.000	0.000
324	A	358	ASP	-1	-0.860	-0.926	21.298	-13.188	-13.188	0.000	0.000	0.000	0.000
325	A	359	MET	0	-0.075	0.003	21.686	0.021	0.021	0.000	0.000	0.000	0.000
326	A	360	ILE	0	0.035	0.022	16.557	-0.673	-0.673	0.000	0.000	0.000	0.000
327	A	361	ASN	0	-0.022	-0.016	17.486	-1.605	-1.605	0.000	0.000	0.000	0.000
328	A	362	THR	0	-0.071	-0.044	18.454	-0.376	-0.376	0.000	0.000	0.000	0.000
329	A	363	LYS	1	0.821	0.879	16.792	15.186	15.186	0.000	0.000	0.000	0.000
330	A	364	VAL	0	0.028	0.015	12.552	-1.025	-1.025	0.000	0.000	0.000	0.000
331	A	365	ALA	0	-0.015	-0.005	14.200	-0.945	-0.945	0.000	0.000	0.000	0.000
332	A	366	TYR	0	-0.044	-0.044	16.450	-0.435	-0.435	0.000	0.000	0.000	0.000
333	A	367	LEU	0	0.015	0.026	9.963	-0.045	-0.045	0.000	0.000	0.000	0.000
334	A	368	LYS	1	0.808	0.904	11.211	23.127	23.127	0.000	0.000	0.000	0.000
335	A	369	SER	0	-0.115	-0.062	12.923	0.200	0.200	0.000	0.000	0.000	0.000
336	A	370	LEU	0	-0.023	-0.014	14.769	0.870	0.870	0.000	0.000	0.000	0.000
337	A	371	GLY	0	-0.016	-0.003	11.100	-0.346	-0.346	0.000	0.000	0.000	0.000
338	A	372	LEU	0	-0.057	-0.028	9.681	-1.986	-1.986	0.000	0.000	0.000	0.000
339	A	373	GLY	0	0.050	0.028	5.846	-1.757	-1.757	0.000	0.000	0.000	0.000
340	A	374	GLY	0	-0.049	-0.028	5.249	-8.571	-8.571	0.000	0.000	0.000	0.000
341	A	375	SER	0	0.002	0.002	7.859	2.882	2.882	0.000	0.000	0.000	0.000
342	A	376	MET	0	-0.026	0.029	10.035	-1.690	-1.690	0.000	0.000	0.000	0.000
343	A	377	PHE	0	0.025	0.009	12.342	1.509	1.509	0.000	0.000	0.000	0.000
344	A	378	TRP	0	0.065	0.048	15.783	-0.429	-0.429	0.000	0.000	0.000	0.000
345	A	379	GLU	-1	-0.739	-0.875	18.873	-13.351	-13.351	0.000	0.000	0.000	0.000
346	A	380	ALA	0	-0.025	-0.014	18.378	0.272	0.272	0.000	0.000	0.000	0.000
347	A	381	SER	0	-0.085	-0.059	19.963	0.503	0.503	0.000	0.000	0.000	0.000
348	A	382	ALA	0	0.032	0.028	23.308	0.602	0.602	0.000	0.000	0.000	0.000
349	A	383	ASP	-1	-0.711	-0.839	20.093	-15.088	-15.088	0.000	0.000	0.000	0.000
350	A	384	LYS	1	0.808	0.916	23.156	12.060	12.060	0.000	0.000	0.000	0.000
351	A	385	LYS	1	0.981	0.978	22.927	11.495	11.495	0.000	0.000	0.000	0.000
352	A	386	GLY	0	0.014	0.010	23.105	0.506	0.506	0.000	0.000	0.000	0.000
353	A	387	ALA	0	-0.018	-0.024	22.538	-0.630	-0.630	0.000	0.000	0.000	0.000
354	A	388	ASP	-1	-0.870	-0.936	22.915	-12.263	-12.263	0.000	0.000	0.000	0.000
355	A	389	SER	0	-0.060	-0.017	19.661	-0.278	-0.278	0.000	0.000	0.000	0.000
356	A	390	LEU	0	0.036	0.011	19.293	-0.502	-0.502	0.000	0.000	0.000	0.000
357	A	391	ILE	0	0.044	0.028	14.362	-0.989	-0.989	0.000	0.000	0.000	0.000
358	A	392	GLY	0	0.089	0.038	14.993	-1.500	-1.500	0.000	0.000	0.000	0.000
359	A	393	THR	0	-0.093	-0.057	16.799	-0.116	-0.116	0.000	0.000	0.000	0.000
360	A	394	SER	0	-0.002	-0.011	12.359	-0.343	-0.343	0.000	0.000	0.000	0.000
361	A	395	HIS	0	-0.067	-0.045	12.040	-2.144	-2.144	0.000	0.000	0.000	0.000
362	A	396	ARG	1	0.877	0.944	12.998	15.514	15.514	0.000	0.000	0.000	0.000
363	A	397	ALA	0	0.018	0.024	15.119	0.108	0.108	0.000	0.000	0.000	0.000
364	A	398	LEU	0	-0.016	-0.006	8.740	-0.336	-0.336	0.000	0.000	0.000	0.000
365	A	399	GLY	0	0.006	0.008	11.011	-0.451	-0.451	0.000	0.000	0.000	0.000
366	A	400	GLY	0	-0.004	-0.001	8.871	-0.073	-0.073	0.000	0.000	0.000	0.000
367	A	401	LEU	0	0.014	0.011	6.718	-5.141	-5.141	0.000	0.000	0.000	0.000
372	A	406	ASN	0	-0.006	0.010	7.791	-0.184	-0.184	0.000	0.000	0.000	0.000
373	A	407	LEU	0	0.009	0.017	9.984	1.297	1.297	0.000	0.000	0.000	0.000
374	A	408	LEU	0	-0.014	-0.020	12.865	0.519	0.519	0.000	0.000	0.000	0.000
375	A	409	SER	0	-0.004	0.002	16.451	1.227	1.227	0.000	0.000	0.000	0.000
376	A	410	TYR	0	0.049	0.002	14.596	-0.576	-0.576	0.000	0.000	0.000	0.000
377	A	411	PRO	0	0.025	0.016	20.284	0.644	0.644	0.000	0.000	0.000	0.000
378	A	412	ASN	0	-0.010	-0.011	22.682	0.421	0.421	0.000	0.000	0.000	0.000
379	A	413	SER	0	0.012	0.010	22.727	0.451	0.451	0.000	0.000	0.000	0.000
380	A	414	LYS	1	0.862	0.907	24.501	11.482	11.482	0.000	0.000	0.000	0.000
381	A	415	TYR	0	-0.024	-0.009	25.449	0.323	0.323	0.000	0.000	0.000	0.000
382	A	416	ASP	-1	-0.820	-0.915	26.572	-10.318	-10.318	0.000	0.000	0.000	0.000
383	A	417	ASN	0	0.027	0.006	27.196	-0.420	-0.420	0.000	0.000	0.000	0.000
384	A	418	ILE	0	-0.014	-0.003	21.213	-0.310	-0.310	0.000	0.000	0.000	0.000
385	A	419	LYS	1	0.801	0.917	22.445	10.456	10.456	0.000	0.000	0.000	0.000
386	A	420	ASN	0	-0.018	-0.005	24.000	-0.253	-0.253	0.000	0.000	0.000	0.000
387	A	421	GLY	0	0.017	0.019	21.521	-0.041	-0.041	0.000	0.000	0.000	0.000
388	A	422	LEU	0	-0.080	-0.050	22.297	-0.229	-0.229	0.000	0.000	0.000	0.000
389	A	423	ASN	-1	-0.924	-0.946	22.884	-11.027	-11.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)