FMO DATABASE

FMODB ID: 8QVRY

Calculation Name: 4DCU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

Ligand 3-letter code: GDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DCU

Chain ID: A

ChEMBL ID:

UniProt ID: P50743

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7204945.119343
FMO2-HF: Nuclear repulsion	7040204.539946
FMO2-HF: Total energy	-164740.579397
FMO2-MP2: Total energy	-165223.232339

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-587.62	-578.011	2.017	-6.106	-5.518	-0.065

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.763 / q_NPA : 1.876

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	5	VAL	0	0.017	0.028	3.903	-7.492	-6.354	-0.005	-0.477	-0.656	0.000
39	A	52	ASP	-1	-0.895	-0.932	2.399	-139.906	-135.285	1.607	-3.411	-2.817	-0.041
40	A	53	PHE	0	-0.070	-0.051	2.663	-24.707	-21.763	0.413	-1.932	-1.424	-0.022
41	A	54	ASN	0	0.016	-0.001	3.558	1.528	2.431	0.003	-0.284	-0.622	-0.002
42	A	55	LEU	0	-0.015	0.002	4.889	3.269	3.272	-0.001	-0.002	0.001	0.000
4	A	6	VAL	0	0.014	0.013	6.569	5.774	5.774	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.057	0.030	9.246	0.808	0.808	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.058	-0.028	12.689	0.991	0.991	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.033	0.018	15.852	0.579	0.579	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.036	0.010	19.177	0.240	0.240	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.834	0.903	22.738	20.386	20.386	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.095	0.042	25.236	-0.367	-0.367	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.059	-0.042	26.542	0.349	0.349	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.006	0.030	22.959	0.470	0.470	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.012	-0.010	23.639	0.055	0.055	0.000	0.000	0.000	0.000
14	A	16	LYS	0	0.051	0.009	19.165	-0.361	-0.361	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.054	0.023	18.578	-0.960	-0.960	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.064	-0.026	19.084	-0.515	-0.515	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.006	0.010	15.927	0.074	0.074	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.046	0.024	12.597	-1.281	-1.281	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.009	-0.025	14.341	-2.593	-2.593	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.832	0.933	16.541	27.912	27.912	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.028	0.001	11.856	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.005	0.011	10.462	-4.135	-4.135	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.020	0.012	10.236	3.178	3.178	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.958	-0.971	11.269	-36.614	-36.614	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.875	0.930	10.490	30.737	30.737	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.014	-0.009	6.484	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	29	SER	-1	-0.972	-0.978	10.920	-40.166	-40.166	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.943	0.966	12.326	42.693	42.693	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.031	0.014	7.298	-0.262	-0.262	0.000	0.000	0.000	0.000
30	A	43	TYR	0	-0.006	-0.002	9.107	4.654	4.654	0.000	0.000	0.000	0.000
31	A	44	SER	0	0.044	0.029	5.984	-5.708	-5.708	0.000	0.000	0.000	0.000
32	A	45	SER	0	0.042	0.019	6.073	4.084	4.084	0.000	0.000	0.000	0.000
33	A	46	ALA	0	-0.008	-0.005	7.857	1.522	1.522	0.000	0.000	0.000	0.000
34	A	47	GLU	-1	-0.904	-0.966	11.285	-42.223	-42.223	0.000	0.000	0.000	0.000
35	A	48	TRP	0	-0.119	-0.057	12.986	0.988	0.988	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.029	-0.001	10.442	1.600	1.600	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.033	-0.014	10.734	-2.563	-2.563	0.000	0.000	0.000	0.000
38	A	51	TYR	0	-0.067	-0.075	7.407	-2.320	-2.320	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.004	-0.012	8.653	-1.108	-1.108	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.918	-0.955	11.210	-31.308	-31.308	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.013	0.010	14.755	0.466	0.466	0.000	0.000	0.000	0.000
46	A	59	GLY	0	0.067	0.020	17.681	1.712	1.712	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.075	-0.050	19.383	1.340	1.340	0.000	0.000	0.000	0.000
48	A	61	ILE	0	-0.037	-0.014	20.747	0.723	0.723	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.917	-0.955	22.269	-23.986	-23.986	0.000	0.000	0.000	0.000
50	A	63	ILE	0	-0.077	-0.041	24.098	1.130	1.130	0.000	0.000	0.000	0.000
51	A	64	GLY	0	-0.036	-0.012	25.647	0.667	0.667	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.819	-0.899	26.610	-21.325	-21.325	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.919	-0.980	28.876	-17.619	-17.619	0.000	0.000	0.000	0.000
54	A	67	PRO	0	-0.118	-0.080	31.797	-0.239	-0.239	0.000	0.000	0.000	0.000
55	A	68	PHE	0	0.031	0.022	30.252	0.053	0.053	0.000	0.000	0.000	0.000
56	A	69	LEU	0	0.005	0.003	29.329	-0.607	-0.607	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.017	0.012	28.890	-0.531	-0.531	0.000	0.000	0.000	0.000
58	A	71	GLN	0	0.001	0.004	26.675	-0.838	-0.838	0.000	0.000	0.000	0.000
59	A	72	ILE	0	0.038	0.016	24.845	-0.975	-0.975	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.779	0.883	23.944	22.617	22.617	0.000	0.000	0.000	0.000
61	A	74	GLN	0	0.047	0.019	23.191	-1.137	-1.137	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.035	-0.017	20.461	-0.909	-0.909	0.000	0.000	0.000	0.000
63	A	76	ALA	0	-0.013	-0.012	19.155	-1.840	-1.840	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.800	-0.899	18.647	-26.688	-26.688	0.000	0.000	0.000	0.000
65	A	78	ILE	0	0.042	0.024	15.804	-1.473	-1.473	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.038	-0.022	14.632	-2.670	-2.670	0.000	0.000	0.000	0.000
67	A	80	MET	0	-0.064	-0.020	13.895	-2.107	-2.107	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.904	-0.920	14.665	-34.863	-34.863	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.998	-1.012	11.291	-51.057	-51.057	0.000	0.000	0.000	0.000
70	A	83	ALA	0	-0.085	-0.033	9.333	-5.963	-5.963	0.000	0.000	0.000	0.000
71	A	84	ASP	-1	-0.820	-0.907	5.430	-76.474	-76.474	0.000	0.000	0.000	0.000
72	A	85	VAL	0	-0.032	-0.018	8.953	3.233	3.233	0.000	0.000	0.000	0.000
73	A	86	ILE	0	0.016	0.010	11.745	-1.089	-1.089	0.000	0.000	0.000	0.000
74	A	87	ILE	0	0.016	0.004	12.986	1.673	1.673	0.000	0.000	0.000	0.000
75	A	88	PHE	0	0.013	0.006	16.137	0.767	0.767	0.000	0.000	0.000	0.000
76	A	89	MET	0	-0.046	0.001	18.522	0.873	0.873	0.000	0.000	0.000	0.000
77	A	90	VAL	0	0.050	0.025	21.575	0.735	0.735	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.012	-0.027	25.383	-0.504	-0.504	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.076	0.035	27.705	0.632	0.632	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.816	0.906	29.490	19.220	19.220	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.835	-0.894	31.421	-18.468	-18.468	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.025	0.032	32.441	0.371	0.371	0.000	0.000	0.000	0.000
83	A	96	VAL	0	-0.033	-0.004	30.331	-0.651	-0.651	0.000	0.000	0.000	0.000
84	A	97	THR	0	-0.033	-0.040	31.206	0.711	0.711	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.068	0.020	32.073	-0.476	-0.476	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.004	-0.005	30.669	-0.329	-0.329	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.791	-0.868	27.810	-21.863	-21.863	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.886	-0.956	27.843	-18.993	-18.993	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.919	-0.947	29.677	-19.472	-19.472	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.011	0.000	23.469	-0.547	-0.547	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.001	0.003	24.800	-0.905	-0.905	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.878	0.925	25.488	18.737	18.737	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.057	-0.018	23.164	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.053	0.000	19.311	-0.734	-0.734	0.000	0.000	0.000	0.000
95	A	108	TYR	0	-0.125	-0.083	21.381	-0.456	-0.456	0.000	0.000	0.000	0.000
96	A	109	ARG	1	0.910	0.961	22.587	23.606	23.606	0.000	0.000	0.000	0.000
97	A	110	THR	0	-0.035	-0.022	16.801	-0.751	-0.751	0.000	0.000	0.000	0.000
98	A	111	LYS	1	0.843	0.922	17.326	30.617	30.617	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.778	0.885	11.503	43.763	43.763	0.000	0.000	0.000	0.000
100	A	113	PRO	0	-0.008	-0.006	12.596	1.879	1.879	0.000	0.000	0.000	0.000
101	A	114	VAL	0	-0.003	0.008	14.806	-1.451	-1.451	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.003	0.000	15.014	1.088	1.088	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.003	0.010	17.836	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.015	0.006	19.174	0.227	0.227	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.010	0.011	21.283	0.591	0.591	0.000	0.000	0.000	0.000
106	A	119	ASN	0	0.010	-0.016	22.174	0.659	0.659	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.726	0.845	24.379	23.001	23.001	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.039	0.013	27.383	0.109	0.109	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.777	-0.887	29.446	-17.522	-17.522	0.000	0.000	0.000	0.000
110	A	123	ASN	0	-0.051	-0.028	32.358	0.368	0.368	0.000	0.000	0.000	0.000
111	A	124	THR	0	-0.034	-0.010	35.585	0.132	0.132	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.860	-0.925	36.763	-15.260	-15.260	0.000	0.000	0.000	0.000
113	A	126	MET	0	0.028	0.025	37.427	-0.406	-0.406	0.000	0.000	0.000	0.000
114	A	127	ARG	1	0.776	0.856	35.965	16.328	16.328	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.002	-0.002	33.028	-0.572	-0.572	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.057	-0.063	33.631	0.107	0.107	0.000	0.000	0.000	0.000
117	A	130	ILE	0	-0.059	-0.019	35.816	0.071	0.071	0.000	0.000	0.000	0.000
118	A	131	TYR	0	0.000	0.010	31.131	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.768	-0.878	31.530	-17.678	-17.678	0.000	0.000	0.000	0.000
120	A	133	PHE	0	0.032	0.007	27.493	-0.205	-0.205	0.000	0.000	0.000	0.000
121	A	134	TYR	0	0.061	0.031	27.555	-0.725	-0.725	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.015	-0.006	29.502	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.023	0.004	26.692	0.108	0.108	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.011	0.034	27.242	-0.574	-0.574	0.000	0.000	0.000	0.000
125	A	138	PHE	0	0.024	-0.005	21.468	-0.280	-0.280	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.006	0.003	22.576	-0.922	-0.922	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.900	-0.932	22.486	-24.424	-24.424	0.000	0.000	0.000	0.000
128	A	141	PRO	0	-0.041	-0.011	22.573	-0.969	-0.969	0.000	0.000	0.000	0.000
129	A	142	TYR	0	0.030	-0.008	19.502	0.123	0.123	0.000	0.000	0.000	0.000
130	A	143	PRO	0	-0.028	0.000	22.577	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.020	0.008	19.615	-0.448	-0.448	0.000	0.000	0.000	0.000
132	A	145	SER	0	-0.044	-0.032	23.067	1.273	1.273	0.000	0.000	0.000	0.000
133	A	146	GLY	0	0.065	0.023	21.783	-0.669	-0.669	0.000	0.000	0.000	0.000
134	A	147	THR	0	-0.056	-0.021	22.839	-0.364	-0.364	0.000	0.000	0.000	0.000
135	A	148	HIS	0	0.011	-0.018	24.795	-0.482	-0.482	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.021	0.026	21.160	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.002	-0.008	21.270	-0.639	-0.639	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.074	0.029	21.955	-0.147	-0.147	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.036	-0.016	17.073	-0.724	-0.724	0.000	0.000	0.000	0.000
140	A	153	GLY	0	-0.004	0.010	16.436	-1.712	-1.712	0.000	0.000	0.000	0.000
141	A	154	ASP	-1	-0.827	-0.915	16.391	-28.423	-28.423	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.022	-0.008	15.934	-0.808	-0.808	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.042	-0.027	11.567	-1.837	-1.837	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.822	-0.877	12.141	-39.253	-39.253	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.020	0.015	13.671	-1.739	-1.739	0.000	0.000	0.000	0.000
146	A	159	VAL	0	-0.042	-0.025	9.794	-0.783	-0.783	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.029	0.005	9.090	-3.213	-3.213	0.000	0.000	0.000	0.000
148	A	161	GLU	-1	-0.974	-0.983	10.082	-36.441	-36.441	0.000	0.000	0.000	0.000
149	A	162	HIS	0	-0.002	0.006	11.470	-0.126	-0.126	0.000	0.000	0.000	0.000
150	A	163	PHE	0	0.009	-0.005	6.396	-4.563	-4.563	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.827	0.900	7.542	36.487	36.487	0.000	0.000	0.000	0.000
152	A	165	ASN	0	-0.010	-0.005	9.804	1.760	1.760	0.000	0.000	0.000	0.000
153	A	166	ILE	0	-0.054	-0.001	5.368	1.093	1.093	0.000	0.000	0.000	0.000
154	A	167	PRO	0	-0.003	0.000	8.481	-1.918	-1.918	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.886	-0.943	7.782	-52.393	-52.393	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.072	-0.034	8.297	-3.311	-3.311	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.832	0.909	5.341	73.213	73.213	0.000	0.000	0.000	0.000
158	A	171	TYR	-1	-0.829	-0.929	11.730	-32.330	-32.330	0.000	0.000	0.000	0.000
159	A	172	ASN	0	0.003	-0.008	14.751	-0.236	-0.236	0.000	0.000	0.000	0.000
160	A	173	GLU	-1	-0.740	-0.842	16.980	-33.385	-33.385	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.914	-0.962	18.389	-24.243	-24.243	0.000	0.000	0.000	0.000
162	A	175	VAL	0	-0.066	-0.017	19.415	1.265	1.265	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.014	0.003	20.627	-0.816	-0.816	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.041	0.015	15.956	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	178	PHE	0	0.028	0.000	21.478	0.488	0.488	0.000	0.000	0.000	0.000
166	A	179	CYS	0	-0.008	0.020	23.156	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.013	-0.006	25.105	0.894	0.894	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.012	-0.008	25.994	-0.340	-0.340	0.000	0.000	0.000	0.000
169	A	182	GLY	0	0.105	0.048	28.937	0.643	0.643	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.815	0.908	31.194	15.680	15.680	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.022	-0.006	32.688	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	185	ASN	0	-0.036	-0.036	34.189	0.074	0.074	0.000	0.000	0.000	0.000
173	A	186	VAL	0	0.092	0.071	34.334	0.365	0.365	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.022	0.014	36.166	0.160	0.160	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.889	0.944	29.120	19.866	19.866	0.000	0.000	0.000	0.000
176	A	189	SER	0	0.014	-0.018	31.126	-0.334	-0.334	0.000	0.000	0.000	0.000
177	A	190	SER	0	-0.016	-0.004	32.200	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.035	0.019	33.559	0.237	0.237	0.000	0.000	0.000	0.000
179	A	192	VAL	0	0.007	0.013	28.491	0.043	0.043	0.000	0.000	0.000	0.000
180	A	193	ASN	0	0.012	-0.013	31.663	-0.506	-0.506	0.000	0.000	0.000	0.000
181	A	194	ALA	0	-0.057	-0.016	33.813	0.341	0.341	0.000	0.000	0.000	0.000
182	A	195	MET	0	0.019	0.013	30.566	0.209	0.209	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.010	-0.014	28.717	0.080	0.080	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.033	0.000	33.222	0.068	0.068	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.905	-0.960	36.250	-16.396	-16.396	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.913	-0.964	36.878	-15.255	-15.255	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.839	0.917	36.130	15.809	15.809	0.000	0.000	0.000	0.000
188	A	201	VAL	0	-0.028	-0.007	31.373	-0.549	-0.549	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.026	0.000	30.692	0.469	0.469	0.000	0.000	0.000	0.000
190	A	203	VAL	0	-0.015	-0.020	29.331	-0.685	-0.685	0.000	0.000	0.000	0.000
191	A	204	SER	0	0.008	0.010	25.885	0.385	0.385	0.000	0.000	0.000	0.000
192	A	205	ASN	0	0.023	0.012	21.996	0.611	0.611	0.000	0.000	0.000	0.000
193	A	206	VAL	0	-0.006	-0.017	25.391	0.462	0.462	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.084	-0.043	23.977	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.012	0.000	20.198	-0.681	-0.681	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.028	-0.024	18.507	1.883	1.883	0.000	0.000	0.000	0.000
197	A	210	THR	0	0.021	0.015	15.321	-0.612	-0.612	0.000	0.000	0.000	0.000
198	A	211	ARG	0	-0.057	-0.044	10.678	1.344	1.344	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.796	-0.866	12.966	-40.799	-40.799	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.036	-0.024	15.382	2.133	2.133	0.000	0.000	0.000	0.000
201	A	214	VAL	0	-0.050	-0.043	16.361	0.731	0.731	0.000	0.000	0.000	0.000
202	A	215	ASP	-1	-0.692	-0.809	17.328	-30.429	-30.429	0.000	0.000	0.000	0.000
203	A	216	THR	0	-0.056	-0.023	20.340	0.616	0.616	0.000	0.000	0.000	0.000
204	A	217	SER	0	0.042	0.029	21.734	0.478	0.478	0.000	0.000	0.000	0.000
205	A	218	PHE	0	-0.041	-0.029	23.681	0.799	0.799	0.000	0.000	0.000	0.000
206	A	219	THR	0	0.030	0.031	26.679	-0.251	-0.251	0.000	0.000	0.000	0.000
207	A	220	TYR	0	0.014	-0.004	28.990	0.724	0.724	0.000	0.000	0.000	0.000
208	A	221	ASN	0	-0.015	-0.017	31.872	0.193	0.193	0.000	0.000	0.000	0.000
209	A	222	GLN	0	-0.023	-0.024	31.080	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	223	GLN	0	0.012	0.033	25.217	0.087	0.087	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.897	-0.957	22.682	-25.036	-25.036	0.000	0.000	0.000	0.000
212	A	225	PHE	0	-0.012	-0.008	24.486	-0.231	-0.231	0.000	0.000	0.000	0.000
213	A	226	VAL	0	0.028	0.009	19.242	0.039	0.039	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.065	-0.022	22.632	0.298	0.298	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.025	0.000	18.733	-0.427	-0.427	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.728	-0.839	19.870	-26.595	-26.595	0.000	0.000	0.000	0.000
217	A	230	THR	0	-0.017	-0.010	21.135	1.322	1.322	0.000	0.000	0.000	0.000
218	A	231	ALA	0	0.015	0.015	21.173	1.146	1.146	0.000	0.000	0.000	0.000
219	A	232	GLY	0	-0.004	-0.008	22.632	0.648	0.648	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.072	-0.016	23.835	0.820	0.820	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.818	0.907	26.296	21.962	21.962	0.000	0.000	0.000	0.000
222	A	235	LYS	1	0.968	1.008	23.183	24.182	24.182	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.953	0.969	27.010	18.040	18.040	0.000	0.000	0.000	0.000
224	A	237	GLY	0	-0.001	0.003	30.834	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.965	0.981	24.822	22.809	22.809	0.000	0.000	0.000	0.000
226	A	239	VAL	0	-0.054	-0.024	26.770	-0.230	-0.230	0.000	0.000	0.000	0.000
227	A	240	TYR	0	0.027	0.015	30.172	0.289	0.289	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.865	-0.918	30.274	-19.982	-19.982	0.000	0.000	0.000	0.000
229	A	242	THR	0	0.004	-0.004	31.365	0.356	0.356	0.000	0.000	0.000	0.000
230	A	243	THR	0	-0.011	-0.017	29.381	0.105	0.105	0.000	0.000	0.000	0.000
231	A	244	GLU	-1	-0.778	-0.869	29.808	-18.694	-18.694	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.913	0.970	27.058	20.345	20.345	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.014	-0.014	23.472	-0.306	-0.306	0.000	0.000	0.000	0.000
234	A	247	SER	0	-0.025	-0.037	23.843	-1.278	-1.278	0.000	0.000	0.000	0.000
235	A	248	VAL	0	-0.001	0.007	25.306	-0.504	-0.504	0.000	0.000	0.000	0.000
236	A	249	LEU	0	-0.005	-0.005	21.425	-0.476	-0.476	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.738	0.837	20.370	26.598	26.598	0.000	0.000	0.000	0.000
238	A	251	ALA	0	0.024	0.008	21.051	-0.804	-0.804	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.028	-0.002	21.493	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	253	LYS	1	0.915	0.960	12.697	41.023	41.023	0.000	0.000	0.000	0.000
241	A	254	ALA	0	-0.008	-0.013	17.977	-1.185	-1.185	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.026	0.017	20.351	0.037	0.037	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.846	-0.902	16.387	-32.266	-32.266	0.000	0.000	0.000	0.000
244	A	257	ARG	1	0.843	0.897	14.379	35.109	35.109	0.000	0.000	0.000	0.000
245	A	258	SER	0	-0.055	-0.010	17.034	0.289	0.289	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.794	-0.870	20.323	-27.160	-27.160	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.006	0.000	22.046	0.923	0.923	0.000	0.000	0.000	0.000
248	A	261	VAL	0	0.004	-0.011	24.734	-0.598	-0.598	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.015	0.008	27.082	0.783	0.783	0.000	0.000	0.000	0.000
250	A	263	VAL	0	0.003	-0.008	30.357	-0.254	-0.254	0.000	0.000	0.000	0.000
251	A	264	VAL	0	-0.047	-0.024	32.149	0.644	0.644	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.010	-0.003	34.603	-0.149	-0.149	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.832	-0.920	37.590	-14.984	-14.984	0.000	0.000	0.000	0.000
254	A	267	GLY	0	0.033	0.008	40.277	0.116	0.116	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.962	-0.983	43.660	-13.376	-13.376	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.987	-1.001	41.820	-14.741	-14.741	0.000	0.000	0.000	0.000
257	A	270	GLY	0	-0.002	0.024	43.346	0.067	0.067	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.029	-0.004	38.650	-0.460	-0.460	0.000	0.000	0.000	0.000
259	A	272	ILE	0	0.003	-0.003	36.211	0.214	0.214	0.000	0.000	0.000	0.000
260	A	273	GLU	-1	-0.828	-0.918	36.289	-16.904	-16.904	0.000	0.000	0.000	0.000
261	A	274	GLN	0	-0.091	-0.073	31.640	-0.854	-0.854	0.000	0.000	0.000	0.000
262	A	275	ASP	-1	-0.758	-0.873	32.246	-17.840	-17.840	0.000	0.000	0.000	0.000
263	A	276	LYS	1	0.887	0.956	32.840	15.507	15.507	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.944	0.976	27.214	20.781	20.781	0.000	0.000	0.000	0.000
265	A	278	ILE	0	-0.036	-0.021	26.759	-0.689	-0.689	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.046	0.022	27.818	-0.718	-0.718	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.033	0.017	29.515	-0.201	-0.201	0.000	0.000	0.000	0.000
268	A	281	TYR	0	-0.091	-0.076	19.702	0.179	0.179	0.000	0.000	0.000	0.000
269	A	282	ALA	0	0.016	-0.004	24.883	-0.823	-0.823	0.000	0.000	0.000	0.000
270	A	283	HIS	0	0.040	0.048	25.763	-0.511	-0.511	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.903	-0.956	26.247	-21.619	-21.619	0.000	0.000	0.000	0.000
272	A	285	ALA	0	-0.088	-0.039	21.498	-0.700	-0.700	0.000	0.000	0.000	0.000
273	A	286	GLY	0	-0.031	-0.009	22.263	-0.970	-0.970	0.000	0.000	0.000	0.000
274	A	287	LYS	1	0.803	0.900	18.691	30.045	30.045	0.000	0.000	0.000	0.000
275	A	288	ALA	0	0.053	0.030	24.654	0.948	0.948	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.047	-0.026	27.269	-0.396	-0.396	0.000	0.000	0.000	0.000
277	A	290	VAL	0	0.008	-0.001	30.029	0.657	0.657	0.000	0.000	0.000	0.000
278	A	291	ILE	0	0.009	0.014	32.671	-0.378	-0.378	0.000	0.000	0.000	0.000
279	A	292	VAL	0	-0.018	-0.014	34.686	0.341	0.341	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.027	0.029	36.936	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	294	ASN	0	0.004	-0.012	37.690	0.503	0.503	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.815	0.891	40.016	15.247	15.247	0.000	0.000	0.000	0.000
283	A	296	TRP	0	0.076	0.044	43.126	0.248	0.248	0.000	0.000	0.000	0.000
284	A	297	ASP	-1	-0.914	-0.929	44.894	-13.551	-13.551	0.000	0.000	0.000	0.000
285	A	298	ALA	0	0.032	0.007	46.614	0.298	0.298	0.000	0.000	0.000	0.000
286	A	299	VAL	0	0.002	0.028	46.564	0.157	0.157	0.000	0.000	0.000	0.000
287	A	300	ASP	-1	-0.885	-0.927	49.329	-11.557	-11.557	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.732	0.838	49.523	12.454	12.454	0.000	0.000	0.000	0.000
289	A	302	ASP	-1	-0.759	-0.807	53.500	-11.297	-11.297	0.000	0.000	0.000	0.000
290	A	303	GLU	-1	-0.967	-1.000	54.319	-11.039	-11.039	0.000	0.000	0.000	0.000
291	A	304	SER	0	-0.102	-0.072	53.796	-0.209	-0.209	0.000	0.000	0.000	0.000
292	A	305	THR	0	0.058	-0.004	49.980	-0.282	-0.282	0.000	0.000	0.000	0.000
293	A	306	MET	0	-0.053	-0.028	46.817	-0.268	-0.268	0.000	0.000	0.000	0.000
294	A	307	LYS	1	0.991	0.993	47.392	11.998	11.998	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.920	-0.952	48.449	-12.095	-12.095	0.000	0.000	0.000	0.000
296	A	309	PHE	0	-0.010	-0.020	41.992	-0.261	-0.261	0.000	0.000	0.000	0.000
297	A	310	GLU	-1	-0.953	-0.987	43.327	-14.529	-14.529	0.000	0.000	0.000	0.000
298	A	311	GLU	-1	-0.906	-0.957	43.790	-13.793	-13.793	0.000	0.000	0.000	0.000
299	A	312	ASN	0	-0.005	0.002	44.579	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	313	ILE	0	-0.038	-0.029	38.960	-0.338	-0.338	0.000	0.000	0.000	0.000
301	A	314	ARG	1	0.863	0.938	38.495	15.220	15.220	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.894	-0.947	41.590	-14.197	-14.197	0.000	0.000	0.000	0.000
303	A	316	HIS	0	-0.030	-0.022	39.950	-0.516	-0.516	0.000	0.000	0.000	0.000
304	A	317	PHE	0	-0.071	-0.049	34.342	-0.570	-0.570	0.000	0.000	0.000	0.000
305	A	318	GLN	0	0.008	0.019	37.879	-0.349	-0.349	0.000	0.000	0.000	0.000
306	A	319	PHE	0	-0.031	-0.006	31.957	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	320	LEU	0	-0.040	-0.024	31.898	-0.584	-0.584	0.000	0.000	0.000	0.000
308	A	321	ASP	-1	-0.882	-0.940	35.494	-15.588	-15.588	0.000	0.000	0.000	0.000
309	A	322	TYR	0	-0.019	-0.025	31.065	0.161	0.161	0.000	0.000	0.000	0.000
310	A	323	ALA	0	-0.002	0.012	33.961	-0.206	-0.206	0.000	0.000	0.000	0.000
311	A	324	PRO	0	-0.006	0.002	34.626	0.551	0.551	0.000	0.000	0.000	0.000
312	A	325	ILE	0	0.030	0.013	36.854	-0.406	-0.406	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.043	-0.016	36.310	0.403	0.403	0.000	0.000	0.000	0.000
314	A	327	PHE	0	0.011	0.010	39.847	-0.189	-0.189	0.000	0.000	0.000	0.000
315	A	328	MET	0	-0.051	-0.032	37.124	0.090	0.090	0.000	0.000	0.000	0.000
316	A	329	SER	0	-0.041	-0.040	42.055	0.100	0.100	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.028	0.007	38.036	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	331	LEU	0	-0.021	0.011	39.738	-0.091	-0.091	0.000	0.000	0.000	0.000
319	A	332	THR	0	-0.002	-0.034	42.841	0.031	0.031	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.897	0.943	39.676	15.181	15.181	0.000	0.000	0.000	0.000
321	A	334	LYS	1	0.991	1.002	42.625	12.782	12.782	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.959	0.965	42.275	13.656	13.656	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.031	0.044	37.023	-0.292	-0.292	0.000	0.000	0.000	0.000
324	A	337	HIS	0	0.059	0.029	37.718	-0.445	-0.445	0.000	0.000	0.000	0.000
325	A	338	THR	0	-0.081	-0.055	38.800	-0.069	-0.069	0.000	0.000	0.000	0.000
326	A	339	LEU	0	0.015	0.003	33.103	-0.196	-0.196	0.000	0.000	0.000	0.000
327	A	340	MET	0	0.060	0.036	29.312	-0.467	-0.467	0.000	0.000	0.000	0.000
328	A	341	PRO	0	-0.021	-0.013	32.607	-0.406	-0.406	0.000	0.000	0.000	0.000
329	A	342	ALA	0	0.015	0.016	34.236	-0.153	-0.153	0.000	0.000	0.000	0.000
330	A	343	ILE	0	0.002	-0.001	28.108	-0.272	-0.272	0.000	0.000	0.000	0.000
331	A	344	ILE	0	0.000	0.005	29.317	-0.587	-0.587	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.829	0.897	30.217	17.307	17.307	0.000	0.000	0.000	0.000
333	A	346	ALA	0	0.024	0.016	29.900	-0.092	-0.092	0.000	0.000	0.000	0.000
334	A	347	SER	0	-0.025	-0.028	24.880	-0.326	-0.326	0.000	0.000	0.000	0.000
335	A	348	GLU	-1	-0.817	-0.882	26.756	-19.019	-19.019	0.000	0.000	0.000	0.000
336	A	349	ASN	0	-0.026	-0.028	28.915	-0.301	-0.301	0.000	0.000	0.000	0.000
337	A	350	HIS	0	-0.008	-0.005	22.258	-0.127	-0.127	0.000	0.000	0.000	0.000
338	A	351	SER	0	-0.015	-0.039	25.009	-1.232	-1.232	0.000	0.000	0.000	0.000
339	A	352	LEU	0	-0.030	0.017	26.001	-0.190	-0.190	0.000	0.000	0.000	0.000
340	A	353	ARG	1	0.897	0.942	24.414	23.004	23.004	0.000	0.000	0.000	0.000
341	A	354	VAL	0	-0.032	-0.007	29.720	0.482	0.482	0.000	0.000	0.000	0.000
342	A	355	GLN	0	0.010	0.006	32.746	-0.357	-0.357	0.000	0.000	0.000	0.000
343	A	356	THR	0	0.057	0.017	33.247	0.336	0.336	0.000	0.000	0.000	0.000
344	A	357	ASN	0	0.007	0.011	35.682	-0.078	-0.078	0.000	0.000	0.000	0.000
345	A	358	VAL	0	0.045	0.032	38.791	0.242	0.242	0.000	0.000	0.000	0.000
346	A	359	LEU	0	0.011	0.013	33.873	0.194	0.194	0.000	0.000	0.000	0.000
347	A	360	ASN	0	-0.051	-0.043	37.148	0.292	0.292	0.000	0.000	0.000	0.000
348	A	361	ASP	-1	-0.896	-0.948	40.297	-14.187	-14.187	0.000	0.000	0.000	0.000
349	A	362	VAL	0	-0.006	-0.002	40.527	0.334	0.334	0.000	0.000	0.000	0.000
350	A	363	ILE	0	0.002	0.000	37.372	0.164	0.164	0.000	0.000	0.000	0.000
351	A	364	MET	0	-0.041	-0.026	41.982	0.333	0.333	0.000	0.000	0.000	0.000
352	A	365	ASP	-1	-0.904	-0.945	45.233	-12.859	-12.859	0.000	0.000	0.000	0.000
353	A	366	ALA	0	0.000	0.000	43.687	0.256	0.256	0.000	0.000	0.000	0.000
354	A	367	VAL	0	-0.024	-0.028	44.410	0.204	0.204	0.000	0.000	0.000	0.000
355	A	368	ALA	0	-0.070	-0.026	47.035	0.292	0.292	0.000	0.000	0.000	0.000
356	A	369	MET	0	-0.075	-0.036	49.053	0.321	0.321	0.000	0.000	0.000	0.000
357	A	370	ASN	0	-0.058	-0.016	46.605	0.422	0.422	0.000	0.000	0.000	0.000
358	A	371	PRO	0	0.012	0.012	48.308	-0.275	-0.275	0.000	0.000	0.000	0.000
359	A	372	THR	0	-0.006	-0.006	44.988	0.064	0.064	0.000	0.000	0.000	0.000
360	A	373	PRO	0	0.029	0.018	44.530	0.355	0.355	0.000	0.000	0.000	0.000
361	A	374	THR	0	-0.044	-0.025	47.324	-0.082	-0.082	0.000	0.000	0.000	0.000
362	A	375	HIS	0	0.068	0.036	46.271	0.092	0.092	0.000	0.000	0.000	0.000
363	A	376	ASN	0	-0.057	-0.038	48.935	0.235	0.235	0.000	0.000	0.000	0.000
364	A	377	GLY	0	0.007	0.012	51.929	0.093	0.093	0.000	0.000	0.000	0.000
365	A	378	SER	0	0.002	0.016	47.229	0.017	0.017	0.000	0.000	0.000	0.000
366	A	379	ARG	1	0.876	0.925	47.979	12.463	12.463	0.000	0.000	0.000	0.000
367	A	380	LEU	0	0.050	0.045	40.698	-0.045	-0.045	0.000	0.000	0.000	0.000
368	A	381	LYS	1	0.915	0.962	43.288	13.592	13.592	0.000	0.000	0.000	0.000
369	A	382	ILE	0	0.064	0.032	39.433	-0.284	-0.284	0.000	0.000	0.000	0.000
370	A	383	TYR	0	-0.046	-0.019	39.501	0.480	0.480	0.000	0.000	0.000	0.000
371	A	384	TYR	0	0.005	-0.009	33.808	0.223	0.223	0.000	0.000	0.000	0.000
372	A	385	ALA	0	-0.004	0.012	35.321	-0.249	-0.249	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.013	0.000	30.228	0.136	0.136	0.000	0.000	0.000	0.000
374	A	387	GLN	0	0.000	-0.005	27.602	0.501	0.501	0.000	0.000	0.000	0.000
375	A	388	VAL	0	-0.048	-0.028	25.613	-0.247	-0.247	0.000	0.000	0.000	0.000
376	A	389	SER	0	0.018	0.006	22.320	-0.649	-0.649	0.000	0.000	0.000	0.000
377	A	390	VAL	0	0.024	0.009	22.286	1.232	1.232	0.000	0.000	0.000	0.000
378	A	391	LYS	1	0.805	0.905	20.721	24.799	24.799	0.000	0.000	0.000	0.000
379	A	392	PRO	0	-0.025	0.002	21.655	-1.099	-1.099	0.000	0.000	0.000	0.000
380	A	393	PRO	0	-0.008	-0.003	25.228	-0.413	-0.413	0.000	0.000	0.000	0.000
381	A	394	SER	0	-0.042	-0.011	25.617	0.474	0.474	0.000	0.000	0.000	0.000
382	A	395	PHE	0	0.003	-0.008	27.814	-0.247	-0.247	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.009	0.003	28.563	-0.142	-0.142	0.000	0.000	0.000	0.000
384	A	397	VAL	0	-0.011	-0.010	31.398	0.424	0.424	0.000	0.000	0.000	0.000
385	A	398	PHE	0	0.039	0.017	30.928	-0.087	-0.087	0.000	0.000	0.000	0.000
386	A	399	VAL	0	-0.035	-0.043	36.122	0.579	0.579	0.000	0.000	0.000	0.000
387	A	400	ASN	0	-0.118	-0.068	38.873	-0.107	-0.107	0.000	0.000	0.000	0.000
388	A	401	ASP	-1	-0.780	-0.906	39.269	-15.486	-15.486	0.000	0.000	0.000	0.000
389	A	402	PRO	0	-0.023	-0.012	34.929	0.191	0.191	0.000	0.000	0.000	0.000
390	A	403	GLU	-1	-0.911	-0.942	36.675	-16.753	-16.753	0.000	0.000	0.000	0.000
391	A	404	LEU	0	-0.088	-0.041	39.654	0.466	0.466	0.000	0.000	0.000	0.000
392	A	405	MET	0	-0.033	-0.010	37.439	0.452	0.452	0.000	0.000	0.000	0.000
393	A	406	HIS	0	0.004	0.006	39.418	-0.462	-0.462	0.000	0.000	0.000	0.000
394	A	407	PHE	0	0.097	0.038	35.838	0.138	0.138	0.000	0.000	0.000	0.000
395	A	408	SER	0	-0.013	-0.012	39.775	-0.152	-0.152	0.000	0.000	0.000	0.000
396	A	409	TYR	0	-0.005	-0.031	42.058	0.016	0.016	0.000	0.000	0.000	0.000
397	A	410	GLU	-1	-0.844	-0.910	35.211	-17.861	-17.861	0.000	0.000	0.000	0.000
398	A	411	ARG	1	0.816	0.875	34.777	17.195	17.195	0.000	0.000	0.000	0.000
399	A	412	PHE	0	-0.050	-0.011	39.770	0.069	0.069	0.000	0.000	0.000	0.000
400	A	413	LEU	0	0.018	0.000	38.864	0.068	0.068	0.000	0.000	0.000	0.000
401	A	414	GLU	-1	-0.768	-0.855	34.825	-18.158	-18.158	0.000	0.000	0.000	0.000
402	A	415	ASN	0	-0.018	-0.015	37.598	-0.299	-0.299	0.000	0.000	0.000	0.000
403	A	416	ARG	1	0.876	0.931	40.577	14.030	14.030	0.000	0.000	0.000	0.000
404	A	417	ILE	0	0.000	0.005	35.061	0.058	0.058	0.000	0.000	0.000	0.000
405	A	418	ARG	1	0.751	0.852	33.233	17.728	17.728	0.000	0.000	0.000	0.000
406	A	419	ASP	-1	-0.871	-0.926	38.611	-14.337	-14.337	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.044	-0.011	40.203	0.240	0.240	0.000	0.000	0.000	0.000
408	A	421	PHE	0	-0.048	-0.036	35.939	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	422	GLY	0	0.049	0.042	36.594	-0.333	-0.333	0.000	0.000	0.000	0.000
410	A	423	PHE	0	-0.055	-0.041	31.011	-0.110	-0.110	0.000	0.000	0.000	0.000
411	A	424	GLU	-1	-0.851	-0.933	33.744	-16.913	-16.913	0.000	0.000	0.000	0.000
412	A	425	GLY	0	-0.023	-0.020	32.392	-0.421	-0.421	0.000	0.000	0.000	0.000
413	A	426	THR	0	-0.035	-0.029	28.569	-1.106	-1.106	0.000	0.000	0.000	0.000
414	A	427	PRO	0	0.035	0.047	27.863	0.807	0.807	0.000	0.000	0.000	0.000
415	A	428	ILE	0	0.019	0.014	29.479	-0.447	-0.447	0.000	0.000	0.000	0.000
416	A	429	LYS	1	0.932	0.973	23.812	24.992	24.992	0.000	0.000	0.000	0.000
417	A	430	ILE	0	0.021	0.010	29.873	0.005	0.005	0.000	0.000	0.000	0.000
418	A	431	PHE	0	-0.009	-0.001	26.378	-0.100	-0.100	0.000	0.000	0.000	0.000
419	A	432	ALA	0	0.023	0.020	31.567	0.146	0.146	0.000	0.000	0.000	0.000
420	A	433	ARG	1	0.887	0.936	26.818	20.519	20.519	0.000	0.000	0.000	0.000
421	A	434	ALA	-1	-0.838	-0.911	33.379	-17.278	-17.278	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)