FMO DATABASE

FMODB ID: JV849

Calculation Name: 6G8V-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6G8V

Chain ID: A

ChEMBL ID:

UniProt ID: P0DPK1

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	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7838058.917559
FMO2-HF: Nuclear repulsion	7672584.265391
FMO2-HF: Total energy	-165474.652169
FMO2-MP2: Total energy	-165967.791538

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-318.177	-308.948	13.385	-11.77	-10.844	-0.138

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.702 / q_NPA : 1.848

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	4	GLU	-1	-0.849	-0.912	1.748	-197.021	-192.859	12.907	-9.412	-7.658	-0.115
4	A	5	ILE	0	-0.002	-0.013	4.714	7.638	7.761	-0.001	-0.010	-0.112	0.000
102	A	103	LYS	1	0.816	0.885	2.536	112.968	113.977	0.178	-0.238	-0.949	-0.001
108	A	109	GLU	-1	-0.877	-0.944	2.966	-117.428	-113.682	0.302	-2.093	-1.954	-0.022
112	A	113	GLU	-1	-0.901	-0.959	4.458	-80.861	-80.672	-0.001	-0.017	-0.171	0.000
5	A	6	ASN	0	-0.077	-0.026	7.902	-3.229	-3.229	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.872	0.905	9.976	51.788	51.788	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.011	-0.004	13.244	0.031	0.031	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.010	0.013	17.056	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.020	-0.002	20.473	0.516	0.516	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.037	-0.024	23.406	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.789	-0.869	19.353	-30.300	-30.300	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.022	-0.010	22.508	0.644	0.644	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.004	-0.003	22.817	-1.049	-1.049	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.756	-0.869	19.038	-31.192	-31.192	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.030	-0.012	22.039	0.227	0.227	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.093	-0.044	15.871	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.059	-0.043	13.930	-2.757	-2.757	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.010	0.020	17.406	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.002	0.003	20.775	1.104	1.104	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.018	-0.011	23.839	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.004	0.006	24.614	0.043	0.043	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.966	0.982	26.737	20.241	20.241	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.014	0.004	28.567	-0.634	-0.634	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.054	0.018	26.516	0.612	0.612	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.853	0.932	29.323	20.691	20.691	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.011	-0.004	32.015	0.949	0.949	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.027	-0.019	34.495	0.521	0.521	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.884	-0.921	35.427	-17.012	-17.012	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.931	0.936	38.275	13.932	13.932	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.024	-0.005	37.211	0.259	0.259	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.020	-0.003	34.957	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.957	0.984	37.034	14.015	14.015	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.020	-0.011	38.454	0.282	0.282	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.793	0.917	34.286	17.232	17.232	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.011	0.028	32.175	-0.370	-0.370	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.060	-0.046	29.823	0.597	0.597	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.027	0.006	27.806	0.389	0.389	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.781	0.885	23.641	24.751	24.751	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.003	-0.001	21.777	-0.225	-0.225	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.027	0.008	17.818	0.341	0.341	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.002	0.004	13.767	-0.651	-0.651	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.023	0.025	11.740	-2.327	-2.327	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.027	0.009	8.696	-5.378	-5.378	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.960	0.994	10.271	47.612	47.612	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.046	-0.021	11.909	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.000	-0.002	12.474	2.278	2.278	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.020	-0.002	15.271	-1.411	-1.411	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.011	0.011	15.618	1.036	1.036	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.033	-0.006	19.268	0.430	0.430	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.014	0.011	22.242	0.629	0.629	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.851	-0.926	24.727	-20.468	-20.468	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.785	0.876	27.419	18.475	18.475	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.061	-0.042	27.488	0.446	0.446	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.016	-0.029	29.951	0.661	0.661	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.024	0.016	29.059	0.661	0.661	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.054	0.039	32.666	0.112	0.112	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.021	-0.017	35.249	0.070	0.070	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.014	0.002	35.015	0.112	0.112	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.000	-0.012	32.593	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.003	0.018	35.774	-0.368	-0.368	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.828	-0.893	37.901	-14.976	-14.976	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.007	-0.006	34.246	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.086	-0.057	38.038	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.009	-0.007	41.073	-0.203	-0.203	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.010	0.002	41.834	0.262	0.262	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.019	-0.005	44.530	0.117	0.117	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.926	-0.961	46.265	-12.592	-12.592	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.037	-0.028	46.949	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.016	0.013	43.241	-0.280	-0.280	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.041	-0.027	42.896	0.144	0.144	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.901	-0.942	35.723	-17.600	-17.600	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.033	-0.022	39.986	0.036	0.036	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.793	-0.903	35.882	-17.390	-17.390	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	-0.006	36.203	-0.496	-0.496	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.002	-0.008	35.161	0.407	0.407	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.030	0.014	35.892	-0.527	-0.527	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.060	0.013	35.622	0.571	0.571	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.020	0.025	36.060	-0.564	-0.564	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.034	-0.022	36.641	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.021	0.022	26.916	-0.392	-0.392	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.014	0.004	26.363	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.024	-0.013	30.422	-0.426	-0.426	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.016	0.005	31.814	0.019	0.019	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.008	-0.031	29.266	-0.617	-0.617	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.019	0.028	27.536	-0.619	-0.619	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.753	-0.875	26.580	-20.450	-20.450	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.784	0.893	25.966	20.512	20.512	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.818	-0.907	21.999	-28.928	-28.928	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.891	-0.945	21.804	-23.715	-23.715	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.013	-0.009	21.860	-1.150	-1.150	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.037	-0.008	18.391	-1.215	-1.215	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.016	-0.034	17.411	-3.738	-3.738	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.013	0.010	17.087	-1.631	-1.631	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.030	-0.027	16.533	-1.415	-1.415	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.004	0.003	12.410	-2.589	-2.589	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.831	0.920	12.717	29.544	29.544	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.001	-0.002	13.510	-1.814	-1.814	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.008	-0.004	11.523	-1.537	-1.537	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.874	-0.925	8.688	-56.406	-56.406	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.798	0.907	9.016	32.468	32.468	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.035	0.002	10.691	-1.731	-1.731	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.082	-0.039	6.167	-7.574	-7.574	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.945	0.986	7.654	43.719	43.719	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.025	0.003	7.684	-1.888	-1.888	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.840	-0.922	8.740	-42.865	-42.865	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.044	0.028	10.798	1.687	1.687	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.962	0.974	7.500	55.065	55.065	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.016	0.009	9.192	2.149	2.149	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.042	0.020	8.880	2.113	2.113	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.045	0.007	8.941	3.115	3.115	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.028	0.024	12.529	2.273	2.273	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.038	-0.013	10.323	1.199	1.199	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.051	-0.054	10.876	3.071	3.071	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.067	-0.043	12.789	2.511	2.511	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.004	0.008	16.301	1.126	1.126	0.000	0.000	0.000	0.000
119	A	120	PRO	0	-0.015	0.008	18.571	0.582	0.582	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.022	-0.011	22.376	-0.391	-0.391	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.005	0.011	22.788	0.782	0.782	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.059	0.039	25.729	0.591	0.591	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.008	-0.008	28.439	-0.641	-0.641	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.009	-0.003	30.757	0.815	0.815	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.011	-0.012	31.811	-0.114	-0.114	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.065	0.050	32.505	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.028	0.014	27.605	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.005	0.007	23.502	0.295	0.295	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.022	-0.029	25.858	-0.428	-0.428	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.034	-0.015	21.635	0.075	0.075	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.008	-0.022	25.839	0.938	0.938	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.826	-0.879	26.193	-20.992	-20.992	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.001	0.002	26.200	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.790	-0.879	22.292	-23.899	-23.899	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.065	-0.059	21.833	-1.150	-1.150	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.033	0.028	21.187	0.969	0.969	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.000	-0.004	24.462	-0.236	-0.236	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.022	-0.025	24.492	-0.286	-0.286	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.006	-0.008	26.638	0.454	0.454	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.824	-0.887	29.432	-21.076	-21.076	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.003	-0.005	32.044	0.621	0.621	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.052	-0.034	35.514	0.115	0.115	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.005	0.018	34.142	0.461	0.461	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.036	-0.025	29.240	-0.346	-0.346	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.002	0.017	27.026	0.326	0.326	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.015	-0.001	24.286	-0.531	-0.531	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.027	-0.019	25.028	0.419	0.419	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.009	0.017	19.448	-0.491	-0.491	0.000	0.000	0.000	0.000
149	A	150	GLN	0	0.020	0.001	17.582	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.030	-0.011	18.357	-1.456	-1.456	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.004	-0.013	15.801	2.689	2.689	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.020	-0.013	16.504	1.178	1.178	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.008	0.017	18.848	-1.107	-1.107	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.009	-0.008	16.603	0.812	0.812	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.002	-0.027	20.945	-0.183	-0.183	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.096	0.048	24.103	-0.558	-0.558	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.022	0.015	26.086	0.240	0.240	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.062	0.029	28.788	0.282	0.282	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.002	-0.006	32.046	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.791	-0.896	34.458	-18.198	-18.198	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.003	-0.014	31.455	-0.573	-0.573	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.043	0.023	30.037	-0.818	-0.818	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.055	-0.010	30.437	-0.531	-0.531	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.011	-0.022	25.522	-1.437	-1.437	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.000	0.013	26.589	0.636	0.636	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.007	-0.034	23.711	-1.092	-1.092	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.035	-0.024	26.140	1.163	1.163	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.018	0.005	26.353	-0.977	-0.977	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.026	0.000	27.226	0.806	0.806	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.030	-0.049	29.086	1.135	1.135	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.002	-0.020	30.575	-0.414	-0.414	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.006	0.006	33.164	0.338	0.338	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.057	0.020	28.443	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.036	0.001	27.225	-0.695	-0.695	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.058	-0.025	28.227	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.016	-0.028	30.186	-0.318	-0.318	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.006	-0.003	27.280	0.248	0.248	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.821	-0.874	25.966	-20.681	-20.681	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.004	0.001	23.764	-1.235	-1.235	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.064	-0.051	24.375	0.755	0.755	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.045	0.036	22.542	-0.884	-0.884	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.042	-0.030	21.770	1.358	1.358	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.777	-0.857	22.709	-22.927	-22.927	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.006	-0.007	20.982	0.632	0.632	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.080	-0.041	23.686	0.217	0.217	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.038	-0.007	19.867	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.015	-0.014	24.352	0.045	0.045	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.051	-0.018	20.760	0.025	0.025	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.006	0.000	22.548	-0.320	-0.320	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.012	0.012	25.698	0.639	0.639	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.002	0.001	24.722	-0.262	-0.262	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.844	0.923	28.767	18.881	18.881	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.013	0.005	30.380	-0.553	-0.553	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.058	-0.047	27.202	0.466	0.466	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.767	-0.851	32.662	-16.470	-16.470	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.858	-0.933	30.609	-18.835	-18.835	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.078	-0.044	33.484	0.520	0.520	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.025	0.004	29.907	-0.443	-0.443	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.026	0.006	34.400	0.508	0.508	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.073	-0.022	31.171	0.959	0.959	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.051	0.018	33.221	-0.332	-0.332	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.982	0.991	35.644	15.243	15.243	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.015	0.002	38.741	0.058	0.058	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.002	0.006	41.961	0.099	0.099	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.038	0.000	45.608	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.004	-0.001	47.205	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.034	-0.002	44.250	0.176	0.176	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.006	0.003	45.682	-0.231	-0.231	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.002	-0.005	42.373	-0.431	-0.431	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.923	0.961	38.330	15.673	15.673	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.007	0.008	34.486	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.005	0.004	38.447	0.338	0.338	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.871	0.930	36.921	15.211	15.211	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.871	0.934	34.269	16.638	16.638	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.779	-0.874	34.263	-16.729	-16.729	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.010	-0.015	28.408	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.061	0.045	27.028	0.274	0.274	0.000	0.000	0.000	0.000
218	A	219	PRO	0	-0.020	-0.004	24.744	-0.516	-0.516	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.668	-0.812	18.475	-31.921	-31.921	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.041	0.022	20.012	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.043	0.010	15.844	-0.611	-0.611	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.045	-0.051	17.830	-0.897	-0.897	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.036	-0.015	20.196	0.541	0.541	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.012	0.013	16.347	0.354	0.354	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.017	-0.014	15.552	-1.060	-1.060	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.067	-0.031	18.366	0.771	0.771	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.808	-0.883	21.476	-24.030	-24.030	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.003	0.004	14.669	0.014	0.014	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.004	0.023	18.597	-0.372	-0.372	0.000	0.000	0.000	0.000
230	A	231	HIS	1	0.801	0.891	20.266	24.094	24.094	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.020	0.010	18.740	0.611	0.611	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.022	-0.029	17.602	-0.384	-0.384	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.808	0.875	19.627	25.343	25.343	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.018	0.004	23.316	1.358	1.358	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.012	0.015	17.787	0.614	0.614	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.036	-0.038	16.576	0.265	0.265	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.032	0.049	22.662	0.771	0.771	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.047	-0.027	23.562	0.864	0.864	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.007	0.020	27.121	0.510	0.510	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.017	-0.020	28.544	0.724	0.724	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.865	0.922	28.028	21.108	21.108	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.012	0.020	33.607	0.223	0.223	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.039	-0.011	34.325	0.500	0.500	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.033	0.016	35.695	-0.495	-0.495	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.013	0.005	35.751	0.226	0.226	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.001	-0.011	37.800	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.005	-0.027	35.721	-0.065	-0.065	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.853	-0.905	41.232	-13.700	-13.700	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.083	-0.055	43.781	0.172	0.172	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.005	0.018	40.562	0.091	0.091	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.895	0.950	40.546	13.306	13.306	0.000	0.000	0.000	0.000
252	A	253	ILE	0	0.010	0.005	35.557	-0.194	-0.194	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.829	-0.898	39.551	-13.519	-13.519	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.008	-0.019	40.178	-0.378	-0.378	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.006	0.000	41.783	0.131	0.131	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.911	0.951	40.087	15.047	15.047	0.000	0.000	0.000	0.000
257	A	258	GLN	0	0.008	0.009	42.783	0.446	0.446	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.021	0.015	43.828	-0.316	-0.316	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.028	-0.016	42.219	-0.540	-0.540	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.026	-0.027	40.093	-0.240	-0.240	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.001	0.013	32.727	0.028	0.028	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.031	0.025	32.681	0.078	0.078	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.042	-0.004	31.367	-0.488	-0.488	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.760	-0.847	26.328	-23.382	-23.382	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.823	-0.900	28.029	-22.224	-22.224	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.047	-0.016	28.959	-0.442	-0.442	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.022	-0.017	26.704	-0.316	-0.316	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.007	-0.014	23.440	-1.010	-1.010	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.002	0.012	24.250	-0.897	-0.897	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.045	0.039	25.915	-0.611	-0.611	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.038	0.025	26.700	0.829	0.829	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.063	-0.054	28.466	0.149	0.149	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.787	-0.874	32.023	-17.770	-17.770	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.023	-0.009	29.332	0.184	0.184	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.892	0.940	28.058	21.108	21.108	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.006	0.010	32.663	0.246	0.246	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.015	0.017	31.312	0.471	0.471	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.040	0.020	35.210	-0.151	-0.151	0.000	0.000	0.000	0.000
279	A	280	SER	0	0.044	0.004	35.483	-0.205	-0.205	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.009	-0.004	36.215	-0.223	-0.223	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.000	0.007	34.208	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	283	ILE	0	0.027	0.014	30.651	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.935	0.978	32.371	16.013	16.013	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.985	0.989	34.284	15.157	15.157	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.001	0.030	29.639	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.022	0.013	28.854	-0.246	-0.246	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.940	-0.989	30.932	-16.647	-16.647	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.025	-0.019	33.161	0.225	0.225	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.011	0.013	27.985	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.877	0.919	29.366	18.544	18.544	0.000	0.000	0.000	0.000
291	A	292	ASN	0	-0.006	0.011	30.634	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.013	0.023	30.552	0.643	0.643	0.000	0.000	0.000	0.000
293	A	294	TYR	0	0.013	-0.022	23.531	-0.333	-0.333	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.045	-0.035	28.974	-0.150	-0.150	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.018	0.002	31.590	0.385	0.385	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.014	0.017	28.082	0.057	0.057	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.044	-0.028	26.507	-0.221	-0.221	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.072	-0.049	29.750	0.249	0.249	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.902	-0.958	33.461	-16.241	-16.241	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.796	0.887	28.345	20.259	20.259	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.001	0.015	24.735	-0.126	-0.126	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.051	-0.033	28.785	-0.628	-0.628	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.020	-0.025	31.725	0.520	0.520	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.060	-0.017	26.702	0.080	0.080	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.031	-0.033	30.106	0.022	0.022	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.011	-0.002	27.421	0.065	0.065	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.942	-0.971	24.255	-23.283	-23.283	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.012	-0.012	22.680	-0.530	-0.530	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.800	-0.912	17.251	-30.844	-30.844	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.021	0.001	18.237	-1.463	-1.463	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.040	0.024	20.464	-0.223	-0.223	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.846	0.919	16.470	30.680	30.680	0.000	0.000	0.000	0.000
313	A	314	TYR	0	0.012	0.005	14.014	-2.166	-2.166	0.000	0.000	0.000	0.000
314	A	315	ILE	0	0.006	0.009	16.814	-0.494	-0.494	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.930	0.967	19.513	25.492	25.492	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.017	0.014	12.433	-0.611	-0.611	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.769	0.885	16.150	26.475	26.475	0.000	0.000	0.000	0.000
318	A	319	ILE	0	0.012	0.002	17.784	0.233	0.233	0.000	0.000	0.000	0.000
319	A	320	PRO	0	0.014	0.010	19.697	0.098	0.098	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.003	0.006	21.570	1.203	1.203	0.000	0.000	0.000	0.000
321	A	322	GLN	0	-0.019	-0.010	23.714	0.127	0.127	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.006	0.001	26.481	0.490	0.490	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.904	0.934	27.341	18.536	18.536	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.064	0.032	27.414	0.172	0.172	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.033	0.033	29.532	0.536	0.536	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.038	-0.027	31.310	0.604	0.604	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.012	0.000	25.868	-0.191	-0.191	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.909	0.951	28.579	18.428	18.428	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.045	0.028	25.759	-0.722	-0.722	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.850	-0.918	24.044	-22.607	-22.607	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.001	-0.015	25.530	-0.359	-0.359	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.038	0.028	26.350	-0.139	-0.139	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.811	-0.897	21.027	-27.019	-27.019	0.000	0.000	0.000	0.000
334	A	335	PHE	0	-0.022	-0.005	21.962	-0.968	-0.968	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.837	-0.914	23.850	-20.290	-20.290	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.807	0.890	21.433	25.646	25.646	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.872	0.952	15.886	32.290	32.290	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.022	0.013	20.498	-0.594	-0.594	0.000	0.000	0.000	0.000
339	A	340	ASN	0	0.041	-0.003	23.272	0.072	0.072	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.037	-0.030	17.263	-0.147	-0.147	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.004	-0.003	18.253	-0.516	-0.516	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.043	-0.008	20.676	0.309	0.309	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.006	-0.011	23.692	0.645	0.645	0.000	0.000	0.000	0.000
344	A	345	VAL	0	-0.058	-0.009	19.111	0.191	0.191	0.000	0.000	0.000	0.000
345	A	346	LEU	0	0.003	0.001	15.511	-0.559	-0.559	0.000	0.000	0.000	0.000
346	A	347	ASN	0	0.036	0.016	19.592	0.882	0.882	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.748	-0.857	20.920	-25.896	-25.896	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.019	-0.018	21.559	-0.451	-0.451	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.087	-0.050	20.756	0.494	0.494	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.000	-0.006	15.397	-1.199	-1.199	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.033	0.017	17.818	-1.367	-1.367	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.004	0.001	19.605	-0.234	-0.234	0.000	0.000	0.000	0.000
353	A	354	ARG	1	0.772	0.869	15.078	34.671	34.671	0.000	0.000	0.000	0.000
354	A	355	PHE	0	-0.039	-0.028	11.936	-2.013	-2.013	0.000	0.000	0.000	0.000
355	A	356	SER	0	-0.031	0.006	16.057	-0.456	-0.456	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.022	-0.002	17.459	0.626	0.626	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.038	-0.003	21.026	0.363	0.363	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.004	-0.010	23.722	-0.178	-0.178	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.894	0.959	26.430	21.489	21.489	0.000	0.000	0.000	0.000
360	A	361	LYS	1	0.959	0.982	29.757	16.880	16.880	0.000	0.000	0.000	0.000
361	A	362	HIS	1	0.799	0.866	31.918	17.545	17.545	0.000	0.000	0.000	0.000
362	A	363	TYR	0	0.060	0.043	29.137	0.262	0.262	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.012	0.004	31.609	-0.157	-0.157	0.000	0.000	0.000	0.000
364	A	365	LYS	1	0.871	0.950	32.760	18.308	18.308	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.881	-0.939	36.079	-15.308	-15.308	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.735	0.822	38.207	16.522	16.522	0.000	0.000	0.000	0.000
367	A	368	PRO	0	0.005	0.012	37.827	-0.484	-0.484	0.000	0.000	0.000	0.000
368	A	369	ILE	0	-0.042	-0.029	34.862	0.287	0.287	0.000	0.000	0.000	0.000
369	A	370	ASP	-1	-0.811	-0.886	35.806	-16.140	-16.140	0.000	0.000	0.000	0.000
370	A	371	PRO	0	-0.067	-0.038	32.523	-0.311	-0.311	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.035	0.009	28.368	0.460	0.460	0.000	0.000	0.000	0.000
372	A	373	TYR	0	0.023	-0.007	27.219	-0.419	-0.419	0.000	0.000	0.000	0.000
373	A	374	VAL	0	0.027	0.009	24.665	0.088	0.088	0.000	0.000	0.000	0.000
374	A	375	ASN	0	0.071	0.041	24.193	-1.681	-1.681	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.028	-0.022	19.069	-0.429	-0.429	0.000	0.000	0.000	0.000
376	A	377	LEU	0	0.001	-0.001	19.364	-1.790	-1.790	0.000	0.000	0.000	0.000
377	A	378	ASP	-1	-0.802	-0.870	19.704	-25.945	-25.945	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.849	-0.933	16.520	-34.467	-34.467	0.000	0.000	0.000	0.000
379	A	380	ASN	0	-0.119	-0.055	19.266	-0.140	-0.140	0.000	0.000	0.000	0.000
380	A	381	SER	0	-0.031	-0.013	22.284	1.101	1.101	0.000	0.000	0.000	0.000
381	A	382	TYR	0	-0.093	-0.078	16.913	-0.632	-0.632	0.000	0.000	0.000	0.000
382	A	383	SER	0	0.073	0.047	15.469	-1.550	-1.550	0.000	0.000	0.000	0.000
383	A	384	THR	0	0.024	-0.005	10.763	0.501	0.501	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.004	-0.009	8.856	-1.086	-1.086	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.874	-0.917	12.253	-30.908	-30.908	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.012	0.021	15.896	1.485	1.485	0.000	0.000	0.000	0.000
387	A	388	PHE	0	0.051	0.005	17.710	0.147	0.147	0.000	0.000	0.000	0.000
388	A	389	ASN	0	-0.102	-0.046	19.998	1.801	1.801	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.010	0.010	18.794	-0.508	-0.508	0.000	0.000	0.000	0.000
390	A	391	SER	0	0.022	-0.029	19.106	1.781	1.781	0.000	0.000	0.000	0.000
391	A	392	SER	0	-0.089	-0.039	20.144	1.162	1.162	0.000	0.000	0.000	0.000
392	A	393	GLN	0	-0.024	-0.025	22.076	0.191	0.191	0.000	0.000	0.000	0.000
393	A	394	GLY	0	-0.010	0.009	24.576	0.766	0.766	0.000	0.000	0.000	0.000
394	A	395	SER	0	-0.024	-0.024	23.601	0.963	0.963	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.011	-0.009	22.005	-0.392	-0.392	0.000	0.000	0.000	0.000
396	A	397	ASP	-1	-0.894	-0.951	22.957	-22.804	-22.804	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.038	-0.032	22.510	0.983	0.983	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.023	0.009	25.131	0.954	0.954	0.000	0.000	0.000	0.000
399	A	400	GLY	0	0.063	0.037	24.573	0.622	0.622	0.000	0.000	0.000	0.000
400	A	401	GLN	0	0.012	0.008	23.321	-0.815	-0.815	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.031	0.001	26.330	0.621	0.621	0.000	0.000	0.000	0.000
402	A	403	LEU	0	0.014	0.003	30.068	-0.228	-0.228	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.932	-0.962	31.930	-16.545	-16.545	0.000	0.000	0.000	0.000
404	A	405	SER	0	-0.036	-0.020	28.471	0.190	0.190	0.000	0.000	0.000	0.000
405	A	406	SER	0	-0.014	-0.023	30.540	-0.116	-0.116	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.001	0.001	25.502	0.150	0.150	0.000	0.000	0.000	0.000
407	A	408	PHE	0	-0.063	-0.033	25.782	-0.538	-0.538	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.855	-0.921	30.261	-19.194	-19.194	0.000	0.000	0.000	0.000
409	A	410	LYS	1	0.956	0.970	32.834	15.839	15.839	0.000	0.000	0.000	0.000
410	A	411	ILE	0	0.012	0.006	32.836	-0.037	-0.037	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.843	-0.902	37.154	-14.192	-14.192	0.000	0.000	0.000	0.000
412	A	413	SER	0	0.009	-0.011	40.106	-0.163	-0.163	0.000	0.000	0.000	0.000
413	A	414	ASN	0	0.015	0.009	42.031	0.208	0.208	0.000	0.000	0.000	0.000
414	A	415	ALA	0	0.020	-0.003	44.664	-0.193	-0.193	0.000	0.000	0.000	0.000
415	A	416	LEU	0	-0.030	-0.010	45.916	0.015	0.015	0.000	0.000	0.000	0.000
416	A	417	ARG	1	0.819	0.903	39.293	15.358	15.358	0.000	0.000	0.000	0.000
417	A	418	ALA	0	0.002	0.012	40.387	-0.470	-0.470	0.000	0.000	0.000	0.000
418	A	419	PHE	0	0.011	-0.004	35.130	0.173	0.173	0.000	0.000	0.000	0.000
419	A	420	ILE	0	-0.078	-0.027	39.562	0.334	0.334	0.000	0.000	0.000	0.000
420	A	421	LYS	1	0.825	0.889	38.698	14.598	14.598	0.000	0.000	0.000	0.000
421	A	422	ILE	0	0.045	0.033	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	423	CYS	0	-0.135	-0.065	36.442	0.493	0.493	0.000	0.000	0.000	0.000
423	A	424	PRO	-1	-0.884	-0.930	34.526	-17.194	-17.194	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)