FMO DATABASE

FMODB ID: 97342

Calculation Name: 6LSF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LSF

Chain ID: A

ChEMBL ID:

UniProt ID: E5RPG3

Base Structure: X-ray

Registration Date: 2025-10-04

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	463
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8909903.412382
FMO2-HF: Nuclear repulsion	8724559.183677
FMO2-HF: Total energy	-185344.228705
FMO2-MP2: Total energy	-185883.342217

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:GLY)

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

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.
-242.3	-236.678	31.083	-19.136	-17.567	-0.217

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.888

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	ILE	0	-0.031	-0.020	3.803	6.832	7.747	-0.018	-0.355	-0.541	0.000
62	A	62	TYR	0	0.004	-0.001	3.104	-1.627	-1.226	0.039	-0.107	-0.333	0.001
63	A	63	VAL	0	-0.020	-0.012	3.995	2.957	3.162	-0.001	-0.037	-0.167	0.000
64	A	64	GLY	0	0.047	0.038	3.909	8.243	8.598	0.000	-0.159	-0.195	0.000
65	A	65	ASN	0	-0.045	-0.033	1.938	-64.303	-64.970	11.488	-5.617	-5.204	-0.068
66	A	66	THR	0	-0.025	-0.035	3.644	7.953	8.156	0.004	-0.090	-0.116	-0.001
239	A	239	ALA	0	-0.036	-0.014	3.535	-3.458	-3.062	0.006	-0.150	-0.253	0.000
240	A	240	SER	0	-0.044	-0.026	2.025	-32.295	-32.854	7.103	-3.525	-3.019	-0.045
241	A	241	LEU	0	0.018	0.024	2.889	-13.494	-11.740	0.562	-1.150	-1.166	-0.011
242	A	242	SER	0	0.052	0.029	1.918	-33.421	-32.601	6.288	-3.850	-3.258	-0.050
243	A	243	PRO	0	0.014	-0.004	3.641	7.933	8.042	0.002	-0.018	-0.093	0.000
283	A	283	VAL	0	-0.039	-0.009	4.153	-0.855	-0.802	0.000	-0.017	-0.036	0.000
284	A	284	LEU	0	0.034	0.023	4.415	4.778	4.920	-0.001	-0.071	-0.070	0.000
285	A	285	GLY	0	0.071	0.049	2.339	-20.417	-19.235	3.826	-3.026	-1.982	-0.030
286	A	286	GLY	0	-0.035	-0.029	2.733	-4.046	-3.589	1.722	-1.097	-1.082	-0.012
287	A	287	MET	0	-0.008	0.005	3.300	7.411	7.267	0.063	0.133	-0.052	-0.001
4	A	4	GLN	0	-0.030	-0.015	5.902	5.336	5.336	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.006	-0.008	9.066	3.315	3.315	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.001	-0.014	12.049	-0.781	-0.781	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.935	0.994	14.674	17.841	17.841	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.002	-0.009	18.162	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.057	0.016	19.772	-0.573	-0.573	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.908	0.945	21.916	10.857	10.857	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.912	-0.948	20.794	-14.275	-14.275	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.025	-0.031	17.844	0.228	0.228	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.011	0.026	21.134	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.892	0.958	19.129	15.059	15.059	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.018	0.002	22.471	0.341	0.341	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.008	-0.012	21.961	-0.805	-0.805	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.012	0.028	18.583	0.474	0.474	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.013	-0.011	20.315	-0.990	-0.990	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.051	0.030	21.556	0.249	0.249	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.010	-0.017	22.425	0.286	0.286	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	0.020	23.898	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.859	0.921	25.794	11.207	11.207	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.024	-0.008	26.366	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.945	0.961	27.336	10.863	10.863	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.050	-0.021	25.876	0.145	0.145	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.905	-0.945	29.957	-8.799	-8.799	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.012	-0.006	33.445	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.037	-0.037	35.275	0.259	0.259	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.012	-0.020	37.063	0.081	0.081	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.007	-0.015	37.844	0.230	0.230	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.031	-0.017	34.357	-0.362	-0.362	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.862	-0.923	37.249	-8.259	-8.259	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.074	-0.022	39.795	0.162	0.162	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.011	-0.010	36.246	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.793	-0.878	32.876	-9.873	-9.873	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.037	-0.038	31.529	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.041	-0.020	28.377	0.230	0.230	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.773	0.877	23.826	12.198	12.198	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.804	-0.892	26.223	-10.525	-10.525	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.009	-0.007	25.365	-0.641	-0.641	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.007	0.003	20.302	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.039	21.015	0.545	0.545	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.003	0.008	20.523	-0.782	-0.782	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.005	-0.013	22.149	0.080	0.080	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.003	-0.011	21.798	0.104	0.104	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.870	0.926	23.154	12.742	12.742	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.772	-0.855	25.128	-11.441	-11.441	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.003	-0.019	26.969	-0.230	-0.230	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.752	0.858	25.550	12.080	12.080	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.086	-0.024	21.625	-0.383	-0.383	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.865	-0.945	23.775	-11.504	-11.504	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.051	-0.015	18.921	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.854	-0.939	19.214	-15.747	-15.747	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.012	0.004	18.722	-0.809	-0.809	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.888	-0.946	16.515	-16.571	-16.571	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.005	0.001	14.248	-1.231	-1.231	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.037	0.023	13.662	-1.822	-1.822	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.053	-0.005	13.418	-1.435	-1.435	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.004	-0.009	9.700	-1.480	-1.480	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.065	-0.038	8.894	-3.938	-3.938	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.805	0.891	6.698	32.935	32.935	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.004	6.996	2.740	2.740	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.014	-0.012	6.929	-5.456	-5.456	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.858	-0.947	9.500	-21.431	-21.431	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.021	-0.007	12.662	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.794	-0.865	14.303	-18.708	-18.708	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.950	-0.996	16.646	-13.828	-13.828	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.057	0.031	17.146	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.018	-0.004	11.516	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.874	0.940	15.732	16.423	16.423	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.924	-0.954	18.480	-12.933	-12.933	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.005	0.005	16.917	0.397	0.397	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.016	-0.013	16.440	0.190	0.190	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.006	18.256	0.508	0.508	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.006	-0.004	21.794	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.010	-0.018	17.735	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.030	0.006	21.101	0.331	0.331	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.008	-0.014	22.509	0.862	0.862	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.038	-0.003	24.075	0.317	0.317	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.002	-0.007	20.547	0.356	0.356	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.815	0.895	25.112	11.760	11.760	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.088	-0.036	27.970	0.549	0.549	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.043	-0.027	25.739	0.202	0.202	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.958	-0.971	29.694	-9.625	-9.625	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.036	-0.020	24.079	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.831	-0.918	28.223	-10.187	-10.187	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.044	-0.040	25.813	-0.195	-0.195	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.069	-0.027	27.430	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.046	-0.022	26.059	0.060	0.060	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.009	0.014	27.523	0.336	0.336	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.013	-0.042	29.277	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.021	-0.014	28.667	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.823	-0.889	30.356	-8.675	-8.675	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.831	-0.882	31.261	-9.494	-9.494	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.006	0.017	26.323	-0.247	-0.247	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.079	-0.049	26.892	-0.477	-0.477	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.068	-0.070	28.966	-0.129	-0.129	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.011	0.020	29.987	0.216	0.216	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.033	-0.061	30.961	0.279	0.279	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.940	-0.971	32.730	-8.842	-8.842	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.007	0.013	29.731	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.042	-0.007	24.617	-0.630	-0.630	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.842	-0.912	26.777	-10.051	-10.051	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.021	0.018	27.477	-0.315	-0.315	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.062	-0.026	24.760	-0.515	-0.515	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.849	-0.927	25.070	-11.095	-11.095	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.033	-0.002	26.490	-0.318	-0.318	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.010	0.003	28.854	0.166	0.166	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.026	0.002	23.453	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.024	-0.024	22.337	0.267	0.267	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.013	23.419	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.053	0.042	20.304	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.039	19.487	0.788	0.788	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.021	0.018	21.302	-0.176	-0.176	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.018	-0.042	23.988	0.516	0.516	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.008	23.110	0.605	0.605	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.023	-0.005	25.046	0.388	0.388	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.023	-0.003	26.726	0.377	0.377	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.001	0.009	29.458	0.328	0.328	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.004	0.009	29.903	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.774	0.862	27.278	10.280	10.280	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.903	0.952	23.419	12.720	12.720	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.906	0.961	29.247	9.746	9.746	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.830	-0.891	32.573	-9.025	-9.025	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.086	-0.035	28.779	0.247	0.247	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.002	-0.006	28.463	0.046	0.046	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.820	-0.905	32.834	-8.036	-8.036	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.002	-0.006	34.776	0.046	0.046	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.034	-0.005	36.273	0.090	0.090	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.081	-0.072	39.009	0.105	0.105	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.823	0.906	34.669	8.851	8.851	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.774	-0.878	36.313	-8.536	-8.536	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.037	0.029	32.776	-0.306	-0.306	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.043	-0.014	33.676	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.858	0.917	34.065	8.390	8.390	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.044	0.018	27.513	-0.279	-0.279	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.840	0.912	30.051	9.585	9.585	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.022	0.004	31.316	-0.157	-0.157	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.007	-0.025	28.897	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.003	0.006	25.249	-0.511	-0.511	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.813	-0.880	27.231	-10.296	-10.296	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.826	0.936	29.798	9.462	9.462	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.062	-0.051	24.828	0.095	0.095	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.033	0.035	24.202	-0.397	-0.397	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.007	-0.003	20.105	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.885	-0.932	16.148	-17.456	-17.456	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.125	-0.059	17.091	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.075	-0.033	15.145	-0.622	-0.622	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.058	0.014	12.340	0.882	0.882	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.075	-0.051	14.452	0.263	0.263	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.023	0.008	13.086	-0.764	-0.764	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.019	-0.022	15.119	1.442	1.442	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.021	0.011	15.699	-1.094	-1.094	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.948	0.979	16.427	18.375	18.375	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.733	-0.835	18.737	-12.078	-12.078	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.857	-0.909	17.969	-16.724	-16.724	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.028	0.024	22.505	0.098	0.098	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.839	0.912	15.648	17.326	17.326	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.071	0.026	21.860	0.418	0.418	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.112	0.053	22.892	-0.621	-0.621	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.818	-0.895	20.845	-15.013	-15.013	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.835	0.893	17.456	15.963	15.963	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.013	0.009	19.670	-0.633	-0.633	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.931	0.988	22.230	11.626	11.626	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.864	0.927	18.278	15.000	15.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.068	0.025	17.996	-0.971	-0.971	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.906	0.971	10.964	24.839	24.839	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.043	-0.055	16.276	0.280	0.280	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.876	0.924	13.718	17.943	17.943	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.016	0.010	10.435	1.465	1.465	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.028	-0.018	13.099	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.763	-0.829	9.269	-27.705	-27.705	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.020	-0.010	12.549	0.099	0.099	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.049	0.019	15.872	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.061	-0.026	16.617	1.039	1.039	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.012	0.006	19.676	-0.267	-0.267	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.026	0.033	22.263	0.312	0.312	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.703	-0.862	17.548	-15.695	-15.695	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.065	-0.036	18.890	-0.233	-0.233	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.006	-0.015	20.296	0.198	0.198	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.009	-0.040	20.922	0.410	0.410	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.013	0.016	15.803	0.143	0.143	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.748	0.867	20.198	12.442	12.442	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.025	-0.011	23.227	0.338	0.338	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.041	-0.018	21.109	0.456	0.456	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.049	0.018	17.866	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.017	0.017	22.446	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.880	0.931	24.900	10.644	10.644	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.015	0.035	20.359	0.179	0.179	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.045	-0.033	18.830	-0.331	-0.331	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.789	-0.857	23.538	-10.375	-10.375	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.026	0.001	26.301	0.314	0.314	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.002	-0.018	20.136	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.103	-0.063	23.598	-0.489	-0.489	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.018	0.018	26.497	0.225	0.225	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.066	-0.028	27.681	0.612	0.612	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.039	0.014	25.618	-0.384	-0.384	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.025	-0.015	25.489	0.576	0.576	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.003	-0.005	25.079	-0.421	-0.421	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.020	0.031	25.403	-0.280	-0.280	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.041	0.009	22.994	-0.459	-0.459	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.042	0.051	21.232	-0.802	-0.802	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.015	0.001	20.338	-1.023	-1.023	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.039	0.012	21.448	0.741	0.741	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.047	-0.036	19.371	0.316	0.316	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.054	0.031	22.649	0.246	0.246	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.078	-0.014	25.419	0.542	0.542	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.064	0.025	27.842	-0.271	-0.271	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.008	-0.021	27.705	0.247	0.247	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.855	-0.907	30.308	-9.110	-9.110	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.004	0.001	33.313	0.220	0.220	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.032	-0.026	25.930	0.131	0.131	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.017	-0.002	25.996	-0.215	-0.215	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.021	0.005	31.987	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.951	0.990	31.952	9.637	9.637	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.014	0.015	26.646	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.017	0.000	30.427	-0.140	-0.140	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.059	-0.019	32.759	0.168	0.168	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.044	-0.022	28.787	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.036	-0.002	25.483	-0.308	-0.308	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.037	0.028	29.233	0.123	0.123	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.004	0.013	30.813	-0.245	-0.245	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.048	-0.021	29.611	0.147	0.147	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.014	0.001	26.635	-0.354	-0.354	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.036	-0.025	19.968	-0.137	-0.137	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.046	0.015	20.712	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.023	-0.019	14.112	0.338	0.338	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.837	-0.875	15.795	-17.176	-17.176	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.039	-0.009	10.327	-1.688	-1.688	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.087	-0.052	10.675	1.189	1.189	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.054	-0.031	8.171	-2.649	-2.649	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.036	0.015	6.555	-6.873	-6.873	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.822	-0.893	6.116	-36.459	-36.459	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.015	0.017	6.558	4.012	4.012	0.000	0.000	0.000	0.000
245	A	245	TRP	0	0.020	-0.002	5.891	4.607	4.607	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.020	-0.002	5.102	2.009	2.009	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.775	0.845	9.943	26.945	26.945	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.010	-0.003	11.840	2.057	2.057	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.002	0.004	12.519	1.551	1.551	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.808	-0.882	14.115	-19.757	-19.757	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.064	-0.026	16.238	1.310	1.310	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.001	0.004	17.057	0.912	0.912	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.021	-0.010	17.171	0.869	0.869	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.904	0.929	18.017	16.461	16.461	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.879	-0.908	21.926	-11.501	-11.501	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.069	-0.042	21.817	0.508	0.508	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.026	0.026	24.845	0.355	0.355	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.009	-0.003	22.541	0.289	0.289	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.004	0.004	24.676	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.787	-0.909	22.336	-14.549	-14.549	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.931	-0.929	21.338	-13.522	-13.522	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.068	0.041	20.947	-0.647	-0.647	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.003	-0.004	18.097	-0.836	-0.836	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.059	-0.042	16.974	-1.168	-1.168	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.008	0.004	16.004	-1.001	-1.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.028	-0.008	11.929	-1.308	-1.308	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.765	-0.864	10.307	-30.432	-30.432	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.018	0.017	10.816	-1.652	-1.652	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.068	-0.036	8.998	-0.277	-0.277	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.022	-0.025	6.272	-7.779	-7.779	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.029	-0.013	6.062	-4.885	-4.885	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.080	0.052	7.796	2.466	2.466	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.011	-0.017	9.542	-1.593	-1.593	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.020	0.011	8.270	2.817	2.817	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.046	-0.023	12.938	0.713	0.713	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.036	0.015	14.753	0.262	0.262	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.921	0.963	16.716	14.630	14.630	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.023	-0.010	20.444	-0.228	-0.228	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.905	0.950	17.220	16.265	16.265	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.053	0.035	15.285	-0.128	-0.128	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.030	-0.034	8.878	0.225	0.225	0.000	0.000	0.000	0.000
282	A	282	CYS	0	0.004	0.017	8.578	0.954	0.954	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.030	-0.016	6.977	0.210	0.210	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.004	-0.044	9.103	2.712	2.712	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.063	-0.026	11.433	1.582	1.582	0.000	0.000	0.000	0.000
291	A	291	MET	0	0.025	0.019	12.089	1.002	1.002	0.000	0.000	0.000	0.000
292	A	292	SER	0	0.003	0.015	14.825	0.296	0.296	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.127	0.055	16.184	-0.629	-0.629	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.042	-0.024	11.678	-0.747	-0.747	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.007	-0.010	13.617	-1.206	-1.206	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.008	0.042	15.857	-0.235	-0.235	0.000	0.000	0.000	0.000
297	A	297	PHE	0	0.074	0.026	13.060	-0.292	-0.292	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.027	-0.023	10.237	-2.478	-2.478	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.033	0.006	12.397	-0.498	-0.498	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.006	0.014	15.278	0.329	0.329	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.016	0.004	8.899	0.090	0.090	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.037	-0.023	12.392	-0.248	-0.248	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.026	-0.021	13.578	1.402	1.402	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.015	0.023	13.308	0.777	0.777	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.012	-0.010	9.160	0.280	0.280	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.002	-0.001	13.416	0.639	0.639	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.832	0.895	16.780	15.584	15.584	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.023	0.008	14.743	0.548	0.548	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.039	-0.020	13.084	0.258	0.258	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.020	0.037	16.694	0.666	0.666	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.010	0.011	20.038	0.393	0.393	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.808	0.927	15.434	19.155	19.155	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.081	-0.042	18.831	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.039	-0.020	21.002	0.639	0.639	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.943	0.963	24.521	11.273	11.273	0.000	0.000	0.000	0.000
316	A	316	GLY	0	-0.009	-0.010	27.403	0.212	0.212	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.043	-0.009	23.742	0.228	0.228	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.841	-0.918	26.947	-10.688	-10.688	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.022	-0.028	21.779	-0.312	-0.312	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.867	-0.920	25.441	-11.199	-11.199	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.957	-0.976	28.434	-9.660	-9.660	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.094	-0.040	20.946	-0.172	-0.172	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.024	0.008	25.633	0.083	0.083	0.000	0.000	0.000	0.000
324	A	324	MET	0	-0.001	-0.010	17.407	-0.403	-0.403	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.028	-0.009	21.914	0.277	0.277	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.031	0.020	16.665	-0.365	-0.365	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.050	-0.035	18.080	0.955	0.955	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.023	-0.020	14.540	-0.259	-0.259	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.901	-0.950	12.046	-22.690	-22.690	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.827	-0.914	13.583	-15.380	-15.380	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.019	-0.004	16.328	0.085	0.085	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.050	-0.004	18.975	0.281	0.281	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.024	0.003	21.378	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.017	-0.029	23.454	0.145	0.145	0.000	0.000	0.000	0.000
335	A	335	TYR	0	0.050	0.032	26.055	-0.290	-0.290	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.039	0.025	28.000	0.233	0.233	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.055	-0.021	30.216	0.375	0.375	0.000	0.000	0.000	0.000
338	A	338	PRO	0	0.019	-0.008	28.909	-0.354	-0.354	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.008	0.016	22.566	-0.055	-0.055	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.861	-0.928	24.266	-13.266	-13.266	0.000	0.000	0.000	0.000
341	A	341	CYS	0	0.002	-0.013	19.936	-0.661	-0.661	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.020	0.001	19.260	-1.022	-1.022	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.862	-0.930	19.435	-14.953	-14.953	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.005	0.006	17.444	-0.823	-0.823	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.021	0.008	15.086	-1.530	-1.530	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.828	0.908	14.525	13.851	13.851	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.003	-0.023	14.960	-1.180	-1.180	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.039	0.006	11.921	-1.428	-1.428	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.837	0.931	8.648	29.558	29.558	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.828	-0.906	10.359	-21.933	-21.933	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.040	-0.039	9.257	-2.148	-2.148	0.000	0.000	0.000	0.000
352	A	352	GLY	0	-0.008	-0.002	5.837	-4.234	-4.234	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.026	0.004	6.031	-4.690	-4.690	0.000	0.000	0.000	0.000
354	A	354	THR	0	-0.015	-0.023	8.114	3.496	3.496	0.000	0.000	0.000	0.000
355	A	355	MET	0	-0.019	0.006	10.169	-1.121	-1.121	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.007	-0.007	13.453	0.245	0.245	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.037	0.020	16.729	-0.265	-0.265	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.064	0.040	20.351	-0.098	-0.098	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.836	-0.899	21.397	-12.567	-12.567	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.739	0.843	19.264	16.073	16.073	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.040	-0.017	22.193	0.053	0.053	0.000	0.000	0.000	0.000
362	A	362	PRO	0	-0.042	-0.051	22.022	-0.579	-0.579	0.000	0.000	0.000	0.000
363	A	363	CYS	0	-0.036	-0.006	22.767	-0.122	-0.122	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.031	0.008	17.523	-0.099	-0.099	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.020	-0.015	23.648	0.204	0.204	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.878	-0.924	25.996	-10.279	-10.279	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.018	0.010	23.848	0.014	0.014	0.000	0.000	0.000	0.000
368	A	368	ASN	0	0.002	-0.022	27.310	0.139	0.139	0.000	0.000	0.000	0.000
369	A	369	TRP	0	0.030	-0.011	29.211	-0.249	-0.249	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.925	-0.941	32.021	-8.958	-8.958	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.101	-0.061	28.954	-0.102	-0.102	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.024	0.035	26.429	-0.466	-0.466	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.070	-0.052	23.481	0.315	0.315	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.034	0.023	20.417	-0.353	-0.353	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.024	0.006	21.424	0.616	0.616	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.791	0.865	21.770	14.218	14.218	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.833	0.927	24.247	12.191	12.191	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.089	0.045	27.333	-0.304	-0.304	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.006	0.000	27.173	0.048	0.048	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.027	0.026	32.170	0.099	0.099	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.046	0.017	35.933	0.058	0.058	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.746	-0.828	38.760	-7.358	-7.358	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.960	-0.979	41.649	-6.877	-6.877	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.045	-0.005	44.786	0.080	0.080	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.022	-0.018	43.973	0.155	0.155	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.037	0.024	41.882	-0.178	-0.178	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.020	0.005	40.257	-0.138	-0.138	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.044	-0.007	38.911	-0.187	-0.187	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.006	-0.010	33.843	0.048	0.048	0.000	0.000	0.000	0.000
390	A	390	HIS	0	0.005	-0.003	35.447	-0.287	-0.287	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.014	0.005	30.876	-0.178	-0.178	0.000	0.000	0.000	0.000
392	A	392	THR	0	0.003	0.005	31.557	0.129	0.129	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.005	0.006	26.395	-0.495	-0.495	0.000	0.000	0.000	0.000
394	A	394	PRO	0	0.043	0.022	27.854	0.402	0.402	0.000	0.000	0.000	0.000
395	A	395	MET	0	0.025	0.025	30.888	-0.169	-0.169	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.799	0.902	29.514	10.282	10.282	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.778	-0.883	25.207	-12.846	-12.846	0.000	0.000	0.000	0.000
398	A	398	ILE	0	0.000	0.004	28.904	-0.086	-0.086	0.000	0.000	0.000	0.000
399	A	399	HIS	0	-0.034	-0.024	31.947	0.277	0.277	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.737	-0.876	27.805	-10.912	-10.912	0.000	0.000	0.000	0.000
401	A	401	SER	0	-0.029	-0.008	29.197	0.041	0.041	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.008	0.010	30.352	0.071	0.071	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.857	0.971	32.199	9.663	9.663	0.000	0.000	0.000	0.000
404	A	404	TRP	0	0.040	0.013	30.212	0.109	0.109	0.000	0.000	0.000	0.000
405	A	405	THR	0	0.035	0.005	32.154	-0.018	-0.018	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.809	0.889	24.917	11.890	11.890	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.800	-0.888	31.415	-8.644	-8.644	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.042	0.028	34.819	0.036	0.036	0.000	0.000	0.000	0.000
409	A	409	ARG	1	0.850	0.931	36.193	8.551	8.551	0.000	0.000	0.000	0.000
410	A	410	ASN	0	-0.029	-0.007	35.231	0.286	0.286	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.000	-0.018	36.791	-0.226	-0.226	0.000	0.000	0.000	0.000
412	A	412	GLN	0	0.042	0.024	38.284	0.056	0.056	0.000	0.000	0.000	0.000
413	A	413	ASP	-1	-0.861	-0.931	36.319	-8.251	-8.251	0.000	0.000	0.000	0.000
414	A	414	HIS	0	-0.051	0.000	31.629	0.031	0.031	0.000	0.000	0.000	0.000
415	A	415	VAL	0	0.053	0.012	34.880	-0.124	-0.124	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.924	0.952	37.446	7.667	7.667	0.000	0.000	0.000	0.000
417	A	417	SER	0	-0.012	-0.019	32.696	-0.036	-0.036	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.045	-0.015	31.334	-0.183	-0.183	0.000	0.000	0.000	0.000
419	A	419	CYS	0	-0.079	-0.037	34.610	0.083	0.083	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.015	0.002	35.309	0.115	0.115	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.026	-0.003	30.279	-0.120	-0.120	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.013	-0.007	34.156	0.022	0.022	0.000	0.000	0.000	0.000
423	A	423	TRP	0	-0.027	-0.008	36.468	0.176	0.176	0.000	0.000	0.000	0.000
424	A	424	HIS	1	0.821	0.889	34.634	9.164	9.164	0.000	0.000	0.000	0.000
425	A	425	ASN	0	-0.024	-0.021	33.980	-0.110	-0.110	0.000	0.000	0.000	0.000
426	A	426	GLY	0	0.055	0.039	37.574	0.129	0.129	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.771	0.854	41.406	6.677	6.677	0.000	0.000	0.000	0.000
428	A	428	GLN	0	0.023	0.010	43.993	0.050	0.050	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.772	-0.886	38.749	-8.096	-8.096	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.014	-0.014	40.081	-0.120	-0.120	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.804	-0.914	41.940	-6.889	-6.889	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.822	0.932	39.870	8.080	8.080	0.000	0.000	0.000	0.000
433	A	433	PHE	0	0.020	0.000	36.689	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	434	VAL	0	0.029	0.007	41.334	0.003	0.003	0.000	0.000	0.000	0.000
435	A	435	SER	0	-0.040	-0.038	44.019	0.150	0.150	0.000	0.000	0.000	0.000
436	A	436	ALA	0	-0.003	0.008	41.897	0.089	0.089	0.000	0.000	0.000	0.000
437	A	437	ILE	0	0.005	0.018	39.706	0.052	0.052	0.000	0.000	0.000	0.000
438	A	438	ARG	1	0.828	0.885	43.167	6.888	6.888	0.000	0.000	0.000	0.000
439	A	439	SER	0	-0.021	-0.006	44.793	0.201	0.201	0.000	0.000	0.000	0.000
440	A	440	VAL	0	0.014	0.015	43.384	0.164	0.164	0.000	0.000	0.000	0.000
441	A	441	PRO	0	-0.016	-0.027	46.784	0.018	0.018	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.043	0.017	43.088	0.056	0.056	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.064	0.039	44.276	-0.036	-0.036	0.000	0.000	0.000	0.000
444	A	444	LYS	1	0.849	0.914	45.117	6.436	6.436	0.000	0.000	0.000	0.000
445	A	445	ALA	0	-0.014	0.006	47.386	0.100	0.100	0.000	0.000	0.000	0.000
446	A	446	LEU	0	-0.013	0.016	41.561	-0.036	-0.036	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.039	0.018	45.009	0.115	0.115	0.000	0.000	0.000	0.000
448	A	448	ILE	0	-0.018	-0.009	42.834	-0.184	-0.184	0.000	0.000	0.000	0.000
449	A	449	PRO	0	-0.019	-0.003	40.987	0.181	0.181	0.000	0.000	0.000	0.000
450	A	450	ASN	0	0.005	0.000	44.314	-0.038	-0.038	0.000	0.000	0.000	0.000
451	A	451	TYR	0	0.063	0.035	42.152	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	452	GLU	-1	-0.756	-0.859	45.354	-6.730	-6.730	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.006	-0.006	46.730	0.078	0.078	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.041	-0.003	40.521	-0.065	-0.065	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.817	0.861	42.586	7.060	7.060	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.892	0.941	44.313	6.461	6.461	0.000	0.000	0.000	0.000
457	A	457	ASN	0	-0.016	-0.023	42.520	0.113	0.113	0.000	0.000	0.000	0.000
458	A	458	TRP	0	-0.020	-0.017	36.839	0.027	0.027	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.011	-0.004	41.196	-0.083	-0.083	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.878	-0.937	43.753	-6.792	-6.792	0.000	0.000	0.000	0.000
461	A	461	LEU	0	-0.099	-0.044	37.602	-0.046	-0.046	0.000	0.000	0.000	0.000
462	A	462	PHE	0	-0.076	-0.052	37.267	-0.222	-0.222	0.000	0.000	0.000	0.000
463	A	463	HIS	-1	-0.975	-0.959	42.353	-6.789	-6.789	0.000	0.000	0.000	0.000

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