FMO DATABASE

FMODB ID: 19R8Z

Calculation Name: 5DMH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DMH

Chain ID: A

ChEMBL ID:

UniProt ID: Q0KBC8

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	424
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6936797.927123
FMO2-HF: Nuclear repulsion	6784029.614813
FMO2-HF: Total energy	-152768.31231
FMO2-MP2: Total energy	-153217.103996

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-354.552	-344.756	16.345	-11.636	-14.503	-0.154

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.692 / q_NPA : 1.835

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	11	LEU	0	-0.024	-0.005	3.478	-4.534	-3.106	0.014	-0.637	-0.805	-0.002
44	A	52	GLY	0	-0.009	-0.005	3.480	-5.812	-5.615	0.008	-0.071	-0.134	0.000
45	A	53	GLU	-1	-0.933	-0.980	2.435	-127.168	-122.617	1.694	-3.315	-2.929	-0.040
46	A	54	ALA	0	-0.049	-0.008	4.435	8.201	8.268	-0.001	-0.008	-0.058	0.000
47	A	55	ASP	-1	-0.726	-0.830	4.357	-79.594	-79.558	-0.001	-0.032	-0.003	0.000
76	A	84	ALA	0	-0.034	0.002	4.015	-13.120	-12.695	0.002	-0.155	-0.271	-0.001
77	A	85	GLN	0	-0.010	-0.012	2.169	-34.290	-30.526	2.518	-3.244	-3.038	-0.044
78	A	86	GLY	0	-0.048	-0.029	1.877	-49.671	-48.326	11.731	-6.402	-6.674	-0.067
79	A	87	CYS	0	-0.115	-0.014	3.199	7.527	5.510	0.380	2.228	-0.591	0.000
4	A	12	LEU	0	0.005	0.002	6.277	5.137	5.137	0.000	0.000	0.000	0.000
5	A	13	GLY	0	0.046	0.004	9.185	-2.174	-2.174	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.064	-0.022	10.135	4.314	4.314	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.018	0.009	13.715	-0.816	-0.816	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.001	0.002	16.566	1.374	1.374	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.734	-0.844	19.755	-24.795	-24.795	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.747	-0.847	23.171	-22.880	-22.880	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.043	0.009	21.794	-1.062	-1.062	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.062	-0.009	22.292	-0.500	-0.500	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.023	-0.004	23.086	-0.462	-0.462	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.014	0.000	18.276	-0.984	-0.984	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.009	-0.005	18.563	-0.881	-0.881	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.785	-0.875	20.249	-26.197	-26.197	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.019	0.001	16.258	0.056	0.056	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.029	0.006	15.665	-1.071	-1.071	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.015	-0.024	16.502	-0.916	-0.916	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.019	-0.008	18.953	0.397	0.397	0.000	0.000	0.000	0.000
21	A	29	LEU	0	0.013	0.004	13.109	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.022	-0.006	14.007	-1.069	-1.069	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.915	0.965	15.542	25.299	25.299	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.012	0.004	17.261	1.807	1.807	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.009	0.011	14.478	-0.600	-0.600	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.045	-0.024	9.107	-1.883	-1.883	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.946	0.969	7.890	54.863	54.863	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.000	-0.004	9.075	-5.269	-5.269	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.009	0.003	9.888	2.683	2.683	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.019	0.011	11.761	-1.488	-1.488	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.032	-0.035	12.239	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	40	ILE	0	-0.020	-0.008	15.064	0.936	0.936	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.018	0.022	17.868	0.564	0.564	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.028	-0.022	12.432	-2.356	-2.356	0.000	0.000	0.000	0.000
35	A	43	PRO	0	-0.003	0.008	12.480	1.950	1.950	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.866	-0.930	13.090	-35.295	-35.295	0.000	0.000	0.000	0.000
37	A	45	VAL	0	-0.029	-0.003	11.245	-1.762	-1.762	0.000	0.000	0.000	0.000
38	A	46	GLY	0	-0.008	-0.009	12.991	1.904	1.904	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.068	-0.046	13.879	1.254	1.254	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.039	-0.027	11.743	1.887	1.887	0.000	0.000	0.000	0.000
41	A	49	GLN	0	0.064	0.028	11.928	-3.919	-3.919	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.895	-0.929	9.062	-49.725	-49.725	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.036	-0.036	7.313	-3.321	-3.321	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.003	-0.003	6.409	-1.677	-1.677	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.001	0.003	6.420	0.599	0.599	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.021	-0.014	9.812	1.548	1.548	0.000	0.000	0.000	0.000
51	A	59	VAL	0	0.013	0.016	12.834	1.086	1.086	0.000	0.000	0.000	0.000
52	A	60	ALA	0	-0.015	-0.009	15.288	1.593	1.593	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.014	-0.002	17.680	0.163	0.163	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.766	0.865	20.891	21.807	21.807	0.000	0.000	0.000	0.000
55	A	63	SER	0	0.014	-0.006	21.950	0.793	0.793	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.751	0.838	24.921	23.595	23.595	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.050	-0.050	27.288	0.565	0.565	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.015	0.034	24.828	0.540	0.540	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.071	0.038	29.405	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.066	0.031	27.571	-0.785	-0.785	0.000	0.000	0.000	0.000
61	A	69	VAL	0	-0.020	-0.015	25.879	-0.913	-0.913	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.887	-0.947	24.526	-22.147	-22.147	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.017	0.013	22.933	-1.258	-1.258	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.014	0.006	21.496	-1.531	-1.531	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.004	0.005	19.961	-1.536	-1.536	0.000	0.000	0.000	0.000
66	A	74	GLN	0	0.011	-0.006	18.624	-2.107	-2.107	0.000	0.000	0.000	0.000
67	A	75	SER	0	0.006	-0.013	17.087	-2.157	-2.157	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.017	-0.009	15.625	-2.293	-2.293	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.006	0.002	14.127	-2.392	-2.392	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.016	0.001	12.614	-2.984	-2.984	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.020	0.016	11.258	-3.958	-3.958	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.013	0.003	8.540	-4.475	-4.475	0.000	0.000	0.000	0.000
73	A	81	TRP	0	0.026	0.010	8.097	-6.867	-6.867	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.011	0.009	6.856	-8.387	-8.387	0.000	0.000	0.000	0.000
75	A	83	ARG	1	0.908	0.947	5.860	36.445	36.445	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.939	0.963	5.293	75.918	75.918	0.000	0.000	0.000	0.000
81	A	89	GLN	0	-0.021	-0.002	8.521	3.672	3.672	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.002	-0.011	8.315	-3.371	-3.371	0.000	0.000	0.000	0.000
83	A	91	VAL	0	0.020	0.003	13.088	2.702	2.702	0.000	0.000	0.000	0.000
84	A	92	PHE	0	-0.019	-0.007	15.911	-0.460	-0.460	0.000	0.000	0.000	0.000
85	A	93	LYS	1	0.775	0.905	18.924	28.132	28.132	0.000	0.000	0.000	0.000
86	A	94	TYR	0	0.078	0.030	20.657	0.639	0.639	0.000	0.000	0.000	0.000
87	A	95	CYS	0	-0.065	-0.023	24.393	-0.336	-0.336	0.000	0.000	0.000	0.000
88	A	96	SER	0	0.034	0.010	27.419	0.400	0.400	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.051	-0.062	28.805	0.417	0.417	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.024	-0.011	28.080	0.499	0.499	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.803	-0.887	30.242	-19.768	-19.768	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.035	-0.022	30.403	-0.538	-0.538	0.000	0.000	0.000	0.000
93	A	101	THR	0	0.023	-0.004	32.187	0.762	0.762	0.000	0.000	0.000	0.000
94	A	102	ASP	-1	-0.814	-0.903	33.421	-17.018	-17.018	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.024	-0.008	33.912	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.010	0.006	29.968	-0.489	-0.489	0.000	0.000	0.000	0.000
97	A	105	ASN	0	-0.010	-0.039	26.173	0.970	0.970	0.000	0.000	0.000	0.000
98	A	106	ILE	0	0.000	-0.001	25.740	-0.980	-0.980	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.036	0.014	25.398	-0.844	-0.844	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.033	-0.019	25.931	-0.713	-0.713	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.004	0.008	20.515	-0.599	-0.599	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.031	0.022	21.204	-1.321	-1.321	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.794	-0.894	21.718	-22.169	-22.169	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.012	0.001	20.941	-0.350	-0.350	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.006	-0.008	15.820	-1.258	-1.258	0.000	0.000	0.000	0.000
106	A	114	LEU	0	-0.022	-0.014	17.307	-1.533	-1.533	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.014	-0.002	18.862	-0.545	-0.545	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.001	0.006	15.266	-0.451	-0.451	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.082	-0.056	12.430	-2.715	-2.715	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.968	-0.951	15.064	-30.083	-30.083	0.000	0.000	0.000	0.000
111	A	119	SER	0	-0.015	-0.001	17.731	0.147	0.147	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.857	-0.921	19.592	-24.427	-24.427	0.000	0.000	0.000	0.000
113	A	121	PHE	0	0.004	-0.002	22.287	1.049	1.049	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.014	-0.032	20.455	-1.379	-1.379	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.019	0.012	22.404	1.419	1.419	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.003	0.018	23.470	-0.953	-0.953	0.000	0.000	0.000	0.000
117	A	125	CYS	0	-0.027	-0.015	24.953	1.154	1.154	0.000	0.000	0.000	0.000
118	A	126	PRO	0	0.011	0.011	25.500	-0.821	-0.821	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.003	0.005	27.548	0.299	0.299	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.002	-0.020	25.851	-0.892	-0.892	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.041	0.029	28.411	0.589	0.589	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.829	-0.895	26.752	-22.098	-22.098	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.055	-0.034	28.556	1.000	1.000	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.020	0.014	31.814	0.444	0.444	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.817	0.916	30.823	19.639	19.639	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.012	0.005	31.745	-0.434	-0.434	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.009	-0.006	29.874	0.257	0.257	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.043	0.016	33.820	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.882	0.929	36.676	15.729	15.729	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.003	-0.006	34.387	0.323	0.323	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.070	-0.032	35.470	0.150	0.150	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.018	-0.006	32.322	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	141	PHE	0	-0.001	-0.001	35.601	0.484	0.484	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.016	-0.024	35.402	-0.721	-0.721	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.017	0.013	37.214	0.439	0.439	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.918	-0.966	39.218	-15.011	-15.011	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.025	0.005	41.532	0.299	0.299	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.016	0.007	40.231	-0.559	-0.559	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.013	-0.001	35.165	0.078	0.078	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.033	-0.004	38.581	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.893	-0.943	41.596	-13.549	-13.549	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.063	-0.046	38.960	0.033	0.033	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.077	-0.058	40.861	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	152	MET	0	-0.038	0.005	34.493	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.791	-0.890	38.831	-15.161	-15.161	0.000	0.000	0.000	0.000
146	A	154	HIS	0	-0.058	-0.024	41.751	0.240	0.240	0.000	0.000	0.000	0.000
147	A	155	HIS	0	0.002	0.016	33.695	0.392	0.392	0.000	0.000	0.000	0.000
148	A	156	PRO	0	-0.023	-0.018	37.825	0.099	0.099	0.000	0.000	0.000	0.000
149	A	157	LEU	0	0.004	-0.009	33.913	0.217	0.217	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.012	-0.002	32.709	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.012	0.009	36.165	-0.198	-0.198	0.000	0.000	0.000	0.000
152	A	160	MET	0	0.003	0.018	34.018	0.070	0.070	0.000	0.000	0.000	0.000
153	A	161	THR	0	0.001	-0.015	38.319	0.121	0.121	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.761	-0.843	39.469	-15.488	-15.488	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.055	0.031	37.936	-0.457	-0.457	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.048	-0.020	37.183	-0.467	-0.467	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.052	0.020	31.169	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.005	-0.001	33.598	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	167	ARG	1	0.808	0.876	34.752	15.250	15.250	0.000	0.000	0.000	0.000
160	A	168	VAL	0	0.017	0.006	33.799	0.056	0.056	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.024	0.012	28.224	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.036	-0.016	32.026	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.808	0.884	34.144	16.261	16.261	0.000	0.000	0.000	0.000
164	A	172	GLN	0	0.033	0.038	30.070	-0.598	-0.598	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.058	-0.051	29.576	-1.087	-1.087	0.000	0.000	0.000	0.000
166	A	174	LYS	1	0.917	0.951	27.894	21.473	21.473	0.000	0.000	0.000	0.000
167	A	175	ASN	0	-0.066	-0.035	27.656	0.805	0.805	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.934	0.982	30.851	17.632	17.632	0.000	0.000	0.000	0.000
169	A	177	VAL	0	0.043	0.027	30.430	-0.605	-0.605	0.000	0.000	0.000	0.000
170	A	178	GLY	0	-0.029	-0.033	31.762	0.828	0.828	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.074	-0.027	32.376	-0.223	-0.223	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.004	0.009	27.588	0.400	0.400	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.902	0.957	31.474	16.540	16.540	0.000	0.000	0.000	0.000
174	A	182	TYR	0	0.099	0.029	33.814	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.895	-0.940	34.830	-16.862	-16.862	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.047	-0.028	32.757	0.187	0.187	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.009	0.013	29.104	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.032	0.008	31.395	-0.308	-0.308	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.847	0.929	33.382	18.135	18.135	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.051	0.036	29.717	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	189	ALA	0	0.030	0.018	24.714	0.168	0.168	0.000	0.000	0.000	0.000
182	A	190	HIS	0	-0.014	-0.011	26.821	-0.884	-0.884	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.048	0.017	28.229	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	THR	0	-0.031	-0.022	27.075	0.398	0.398	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.035	0.011	25.215	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.872	-0.925	26.919	-19.305	-19.305	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.812	0.914	30.278	18.797	18.797	0.000	0.000	0.000	0.000
188	A	196	ILE	0	0.015	0.006	24.430	0.315	0.315	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.000	-0.008	28.009	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	198	ALA	0	-0.016	-0.012	28.919	0.314	0.314	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.026	-0.019	29.987	0.336	0.336	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.847	0.901	22.274	25.580	25.580	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.002	0.007	29.181	0.170	0.170	0.000	0.000	0.000	0.000
194	A	202	ASP	-1	-0.927	-0.961	32.094	-17.428	-17.428	0.000	0.000	0.000	0.000
195	A	203	GLY	0	-0.011	0.002	31.269	0.409	0.409	0.000	0.000	0.000	0.000
196	A	204	VAL	0	-0.109	-0.053	29.835	0.025	0.025	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.947	0.974	23.147	23.283	23.283	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.024	0.004	25.808	-1.351	-1.351	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.020	-0.003	27.209	1.068	1.068	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.024	0.014	27.737	-0.709	-0.709	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.002	-0.002	27.276	0.289	0.289	0.000	0.000	0.000	0.000
202	A	210	ASP	-1	-0.699	-0.854	29.210	-18.000	-18.000	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.012	-0.022	29.027	-0.562	-0.562	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.024	-0.010	31.164	0.222	0.222	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.023	-0.014	31.920	0.218	0.218	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.777	-0.919	26.991	-22.417	-22.417	0.000	0.000	0.000	0.000
207	A	215	ALA	0	-0.017	0.001	26.846	-0.892	-0.892	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.787	-0.884	27.883	-20.175	-20.175	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.020	-0.004	24.673	-0.585	-0.585	0.000	0.000	0.000	0.000
210	A	218	PHE	0	0.002	0.001	20.866	-1.192	-1.192	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.053	-0.014	23.198	-0.878	-0.878	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.018	-0.022	24.405	-0.412	-0.412	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.038	0.021	20.392	-0.746	-0.746	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.866	-0.918	19.658	-27.660	-27.660	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.060	-0.036	21.089	-0.477	-0.477	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.046	-0.018	19.962	0.474	0.474	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.017	0.011	17.048	-1.764	-1.764	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.049	-0.025	16.089	-2.105	-2.105	0.000	0.000	0.000	0.000
219	A	227	LEU	0	-0.004	0.007	17.767	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.034	0.018	14.145	-1.824	-1.824	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.011	0.004	14.468	-2.250	-2.250	0.000	0.000	0.000	0.000
222	A	230	ILE	0	0.003	0.034	17.035	2.006	2.006	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.002	-0.017	18.664	-0.510	-0.510	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.039	0.005	21.343	0.922	0.922	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.029	0.026	22.947	-0.240	-0.240	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.059	-0.050	21.152	-1.008	-1.008	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.056	0.025	21.347	-0.972	-0.972	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.002	-0.008	20.476	-0.194	-0.194	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.013	-0.005	17.226	-0.902	-0.902	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.032	-0.002	17.966	-1.711	-1.711	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.051	0.018	19.072	-0.504	-0.504	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.030	0.001	14.677	-0.791	-0.791	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.005	-0.018	12.970	-2.259	-2.259	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.800	-0.869	13.831	-32.033	-32.033	0.000	0.000	0.000	0.000
235	A	243	ASN	0	-0.002	-0.016	15.092	1.367	1.367	0.000	0.000	0.000	0.000
236	A	244	PHE	0	0.012	-0.006	10.096	-1.439	-1.439	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.803	0.899	11.998	33.766	33.766	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.816	0.896	13.855	28.788	28.788	0.000	0.000	0.000	0.000
239	A	247	ALA	0	-0.042	-0.009	12.747	0.818	0.818	0.000	0.000	0.000	0.000
240	A	248	GLY	0	-0.006	-0.001	12.779	-1.264	-1.264	0.000	0.000	0.000	0.000
241	A	249	LEU	0	-0.082	-0.046	8.000	-3.011	-3.011	0.000	0.000	0.000	0.000
242	A	250	LEU	0	-0.029	-0.010	7.505	-6.937	-6.937	0.000	0.000	0.000	0.000
243	A	251	PRO	0	-0.007	0.008	7.773	4.612	4.612	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.073	0.024	10.610	-1.820	-1.820	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.694	0.808	7.900	51.208	51.208	0.000	0.000	0.000	0.000
246	A	254	GLY	0	0.013	0.002	15.340	1.564	1.564	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.874	-0.920	17.693	-27.347	-27.347	0.000	0.000	0.000	0.000
248	A	256	ALA	0	-0.056	-0.037	17.390	-0.412	-0.412	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.008	0.012	19.425	0.786	0.786	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.042	-0.039	17.710	-1.369	-1.369	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.016	-0.005	19.604	0.631	0.631	0.000	0.000	0.000	0.000
252	A	260	PRO	0	-0.030	0.001	21.396	0.434	0.434	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.040	0.020	24.591	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	262	ILE	0	-0.058	-0.038	24.695	-0.172	-0.172	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.852	-0.925	28.552	-18.581	-18.581	0.000	0.000	0.000	0.000
256	A	264	GLY	0	-0.005	0.008	32.320	-0.305	-0.305	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.037	0.016	34.601	-0.218	-0.218	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.042	0.011	34.032	-0.682	-0.682	0.000	0.000	0.000	0.000
259	A	267	VAL	0	-0.045	-0.016	33.812	0.584	0.584	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.024	0.016	33.943	-0.620	-0.620	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.016	-0.004	32.418	0.454	0.454	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.018	0.007	34.024	-0.577	-0.577	0.000	0.000	0.000	0.000
263	A	271	GLY	0	0.068	0.018	35.126	0.501	0.501	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.105	-0.057	34.268	0.124	0.124	0.000	0.000	0.000	0.000
265	A	273	ALA	0	0.055	0.031	36.193	0.276	0.276	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.011	-0.005	36.239	0.452	0.452	0.000	0.000	0.000	0.000
267	A	275	ARG	1	0.980	0.989	38.768	14.935	14.935	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.042	0.026	36.776	0.254	0.254	0.000	0.000	0.000	0.000
269	A	277	THR	0	0.014	0.011	36.395	-0.203	-0.203	0.000	0.000	0.000	0.000
270	A	278	ASN	0	-0.016	-0.032	38.390	0.388	0.388	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.013	0.017	41.715	0.292	0.292	0.000	0.000	0.000	0.000
272	A	280	GLN	0	-0.008	0.008	35.116	0.048	0.048	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.015	-0.011	40.137	0.074	0.074	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.006	-0.003	42.146	0.238	0.238	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.843	0.909	42.173	14.324	14.324	0.000	0.000	0.000	0.000
276	A	284	TRP	0	-0.019	-0.030	38.791	-0.119	-0.119	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.022	-0.014	43.546	0.211	0.211	0.000	0.000	0.000	0.000
278	A	286	GLU	-1	-0.917	-0.952	47.103	-13.021	-13.021	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.109	-0.055	42.696	0.252	0.252	0.000	0.000	0.000	0.000
280	A	288	GLY	0	-0.018	-0.004	47.533	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.864	0.940	39.929	15.099	15.099	0.000	0.000	0.000	0.000
282	A	290	PRO	0	0.028	0.037	43.773	0.044	0.044	0.000	0.000	0.000	0.000
283	A	291	ALA	0	-0.008	-0.024	43.562	-0.452	-0.452	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.028	-0.002	43.656	0.355	0.355	0.000	0.000	0.000	0.000
285	A	293	ARG	1	0.842	0.909	43.566	13.162	13.162	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.024	-0.024	40.912	0.178	0.178	0.000	0.000	0.000	0.000
287	A	295	ASP	-1	-0.788	-0.901	44.326	-13.005	-13.005	0.000	0.000	0.000	0.000
288	A	296	PRO	0	0.000	-0.025	43.259	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	297	LEU	0	0.021	0.009	45.087	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.021	0.014	47.960	0.102	0.102	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.043	-0.023	41.680	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	300	ALA	0	-0.042	-0.018	45.600	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	301	ARG	1	0.793	0.871	46.666	12.444	12.444	0.000	0.000	0.000	0.000
294	A	302	GLY	0	-0.011	0.013	46.855	0.169	0.169	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.818	-0.880	47.943	-12.257	-12.257	0.000	0.000	0.000	0.000
296	A	304	ALA	0	0.031	0.021	46.597	-0.318	-0.318	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.027	-0.033	44.219	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	306	ALA	0	0.037	0.016	40.677	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.881	-0.942	42.387	-14.503	-14.503	0.000	0.000	0.000	0.000
300	A	308	ALA	0	-0.013	-0.008	44.420	0.075	0.075	0.000	0.000	0.000	0.000
301	A	309	ALA	0	0.019	0.007	41.396	0.068	0.068	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.052	-0.020	38.284	-0.131	-0.131	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.053	-0.024	42.009	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	312	PHE	0	0.017	0.004	43.856	0.104	0.104	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.008	-0.009	40.083	0.055	0.055	0.000	0.000	0.000	0.000
306	A	314	ALA	0	-0.033	-0.018	42.233	-0.088	-0.088	0.000	0.000	0.000	0.000
307	A	315	GLY	0	-0.019	0.008	43.416	0.171	0.171	0.000	0.000	0.000	0.000
308	A	316	HIS	0	-0.055	-0.037	43.895	0.502	0.502	0.000	0.000	0.000	0.000
309	A	317	GLY	0	-0.012	0.000	43.456	-0.228	-0.228	0.000	0.000	0.000	0.000
310	A	318	GLU	-1	-0.944	-0.979	41.355	-14.260	-14.260	0.000	0.000	0.000	0.000
311	A	319	PRO	0	-0.022	-0.015	37.244	0.034	0.034	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.023	0.028	39.287	0.270	0.270	0.000	0.000	0.000	0.000
313	A	321	LEU	0	-0.014	0.002	38.685	-0.509	-0.509	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.015	-0.006	38.654	0.458	0.458	0.000	0.000	0.000	0.000
315	A	323	TYR	0	0.023	-0.005	38.654	-0.461	-0.461	0.000	0.000	0.000	0.000
316	A	324	ALA	0	0.040	0.024	39.664	0.383	0.383	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.102	-0.040	38.808	0.136	0.136	0.000	0.000	0.000	0.000
318	A	326	SER	0	-0.008	-0.007	41.096	0.457	0.457	0.000	0.000	0.000	0.000
319	A	327	SER	0	0.015	-0.008	43.444	-0.254	-0.254	0.000	0.000	0.000	0.000
320	A	328	PRO	0	0.037	-0.005	44.457	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	329	ASP	-1	-0.863	-0.923	46.078	-12.674	-12.674	0.000	0.000	0.000	0.000
322	A	330	GLU	-1	-0.809	-0.865	47.515	-13.165	-13.165	0.000	0.000	0.000	0.000
323	A	331	VAL	0	-0.011	-0.007	42.644	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	332	LYS	1	0.933	0.964	44.536	14.138	14.138	0.000	0.000	0.000	0.000
325	A	333	ALA	0	0.017	0.016	47.876	0.086	0.086	0.000	0.000	0.000	0.000
326	A	334	VAL	0	0.013	0.001	44.916	0.044	0.044	0.000	0.000	0.000	0.000
327	A	335	GLN	0	-0.067	-0.059	41.545	0.132	0.132	0.000	0.000	0.000	0.000
328	A	336	ALA	0	-0.051	-0.018	46.023	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.921	-0.943	49.407	-12.043	-12.043	0.000	0.000	0.000	0.000
330	A	338	LEU	0	-0.090	-0.044	44.883	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	339	GLY	0	0.029	0.021	44.214	-0.201	-0.201	0.000	0.000	0.000	0.000
332	A	340	VAL	0	-0.041	-0.037	38.981	-0.162	-0.162	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.845	-0.911	34.874	-17.693	-17.693	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.932	0.974	38.346	13.742	13.742	0.000	0.000	0.000	0.000
335	A	343	ALA	0	0.044	0.023	40.632	-0.082	-0.082	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.006	0.009	37.595	-0.090	-0.090	0.000	0.000	0.000	0.000
337	A	345	HIS	1	0.819	0.868	33.164	18.015	18.015	0.000	0.000	0.000	0.000
338	A	346	LEU	0	0.031	0.027	36.594	-0.192	-0.192	0.000	0.000	0.000	0.000
339	A	347	VAL	0	0.023	0.017	37.225	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	348	GLU	-1	-0.832	-0.899	32.426	-19.388	-19.388	0.000	0.000	0.000	0.000
341	A	349	GLN	0	0.017	-0.002	34.466	-0.337	-0.337	0.000	0.000	0.000	0.000
342	A	350	CYS	0	-0.028	0.022	36.067	0.011	0.011	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.029	0.005	34.860	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	352	ALA	0	0.003	0.002	32.209	-0.262	-0.262	0.000	0.000	0.000	0.000
345	A	353	THR	0	-0.017	-0.021	33.394	-0.190	-0.190	0.000	0.000	0.000	0.000
346	A	354	VAL	0	-0.010	-0.010	36.212	0.083	0.083	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.004	0.002	31.407	0.015	0.015	0.000	0.000	0.000	0.000
348	A	356	ALA	0	0.030	0.018	32.220	-0.126	-0.126	0.000	0.000	0.000	0.000
349	A	357	GLY	0	0.005	-0.004	33.158	0.078	0.078	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.003	-0.011	35.013	0.352	0.352	0.000	0.000	0.000	0.000
351	A	359	LEU	0	0.002	0.011	28.676	0.072	0.072	0.000	0.000	0.000	0.000
352	A	360	ALA	0	-0.041	-0.020	32.656	0.004	0.004	0.000	0.000	0.000	0.000
353	A	361	ARG	1	0.885	0.950	35.066	15.692	15.692	0.000	0.000	0.000	0.000
354	A	362	GLY	0	-0.007	0.006	33.779	0.286	0.286	0.000	0.000	0.000	0.000
355	A	363	THR	0	-0.052	-0.025	33.146	0.032	0.032	0.000	0.000	0.000	0.000
356	A	364	ARG	1	0.832	0.910	27.558	20.123	20.123	0.000	0.000	0.000	0.000
357	A	365	ARG	1	0.852	0.940	28.961	17.191	17.191	0.000	0.000	0.000	0.000
358	A	366	PHE	0	0.002	-0.006	28.815	0.735	0.735	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.012	0.011	29.093	-0.803	-0.803	0.000	0.000	0.000	0.000
360	A	368	VAL	0	-0.004	0.002	29.025	0.663	0.663	0.000	0.000	0.000	0.000
361	A	369	ALA	0	0.013	0.012	30.340	-0.395	-0.395	0.000	0.000	0.000	0.000
362	A	370	GLY	0	0.036	-0.002	31.115	0.696	0.696	0.000	0.000	0.000	0.000
363	A	371	GLY	0	0.010	0.013	28.173	-0.497	-0.497	0.000	0.000	0.000	0.000
364	A	372	GLU	-1	-0.770	-0.875	28.005	-22.234	-22.234	0.000	0.000	0.000	0.000
365	A	373	THR	0	-0.001	0.001	29.828	-0.133	-0.133	0.000	0.000	0.000	0.000
366	A	374	SER	0	0.028	-0.001	26.209	-0.036	-0.036	0.000	0.000	0.000	0.000
367	A	375	GLY	0	-0.003	-0.001	25.511	-0.631	-0.631	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.020	-0.002	26.590	-0.360	-0.360	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.009	-0.005	28.792	0.013	0.013	0.000	0.000	0.000	0.000
370	A	378	VAL	0	0.007	-0.006	22.796	-0.061	-0.061	0.000	0.000	0.000	0.000
371	A	379	GLN	0	-0.016	-0.011	23.831	0.095	0.095	0.000	0.000	0.000	0.000
372	A	380	ALA	0	-0.020	0.001	26.050	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.055	-0.017	26.593	0.349	0.349	0.000	0.000	0.000	0.000
374	A	382	GLY	0	-0.011	0.005	25.433	-0.224	-0.224	0.000	0.000	0.000	0.000
375	A	383	VAL	0	-0.030	-0.010	20.227	-0.978	-0.978	0.000	0.000	0.000	0.000
376	A	384	ARG	1	0.987	0.988	17.647	28.844	28.844	0.000	0.000	0.000	0.000
377	A	385	ALA	0	0.007	-0.009	14.550	-1.751	-1.751	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.041	-0.007	16.086	1.876	1.876	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.946	0.978	15.038	29.620	29.620	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.006	-0.005	15.965	1.969	1.969	0.000	0.000	0.000	0.000
381	A	389	GLY	0	-0.002	0.000	17.774	-0.810	-0.810	0.000	0.000	0.000	0.000
382	A	390	ALA	0	0.016	0.005	20.576	-0.548	-0.548	0.000	0.000	0.000	0.000
383	A	391	GLN	0	0.005	-0.010	23.025	-0.831	-0.831	0.000	0.000	0.000	0.000
384	A	392	ILE	0	-0.053	0.001	24.798	0.547	0.547	0.000	0.000	0.000	0.000
385	A	393	ALA	0	0.018	-0.001	28.022	0.797	0.797	0.000	0.000	0.000	0.000
386	A	394	PRO	0	0.035	0.017	27.486	-0.902	-0.902	0.000	0.000	0.000	0.000
387	A	395	GLY	0	0.018	0.023	24.913	0.379	0.379	0.000	0.000	0.000	0.000
388	A	396	VAL	0	-0.059	-0.034	25.345	-0.325	-0.325	0.000	0.000	0.000	0.000
389	A	397	PRO	0	-0.003	0.016	21.221	0.617	0.617	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.040	0.029	23.956	0.483	0.483	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.076	-0.048	20.432	-1.556	-1.556	0.000	0.000	0.000	0.000
392	A	400	VAL	0	0.027	0.009	19.911	1.266	1.266	0.000	0.000	0.000	0.000
393	A	401	THR	0	-0.012	-0.025	19.463	-1.546	-1.546	0.000	0.000	0.000	0.000
394	A	402	LEU	0	-0.017	-0.018	14.418	-0.182	-0.182	0.000	0.000	0.000	0.000
395	A	403	ASP	-1	-0.839	-0.879	18.778	-27.080	-27.080	0.000	0.000	0.000	0.000
396	A	404	ALA	0	-0.012	-0.021	21.998	0.114	0.114	0.000	0.000	0.000	0.000
397	A	405	LYS	1	0.912	0.949	24.091	20.720	20.720	0.000	0.000	0.000	0.000
398	A	406	PRO	0	-0.009	0.015	22.355	0.530	0.530	0.000	0.000	0.000	0.000
399	A	407	LEU	0	0.051	0.040	24.311	1.199	1.199	0.000	0.000	0.000	0.000
400	A	408	ALA	0	0.032	0.010	24.166	-1.211	-1.211	0.000	0.000	0.000	0.000
401	A	409	LEU	0	-0.001	-0.005	23.162	0.919	0.919	0.000	0.000	0.000	0.000
402	A	410	ALA	0	0.041	0.033	24.953	-0.761	-0.761	0.000	0.000	0.000	0.000
403	A	411	LEU	0	-0.007	0.000	22.769	0.739	0.739	0.000	0.000	0.000	0.000
404	A	412	LYS	1	0.815	0.907	26.291	17.925	17.925	0.000	0.000	0.000	0.000
405	A	413	SER	0	0.061	0.023	27.676	0.779	0.779	0.000	0.000	0.000	0.000
406	A	414	GLY	0	0.046	0.012	29.372	0.508	0.508	0.000	0.000	0.000	0.000
407	A	415	ASN	0	-0.063	-0.039	32.452	1.023	1.023	0.000	0.000	0.000	0.000
408	A	416	PHE	0	0.027	0.032	26.535	0.128	0.128	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.066	0.031	32.083	0.248	0.248	0.000	0.000	0.000	0.000
410	A	418	GLY	0	0.056	0.031	33.285	0.358	0.358	0.000	0.000	0.000	0.000
411	A	419	PRO	0	0.028	-0.005	36.630	-0.206	-0.206	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.770	-0.877	38.750	-14.961	-14.961	0.000	0.000	0.000	0.000
413	A	421	PHE	0	0.015	0.013	29.818	-0.201	-0.201	0.000	0.000	0.000	0.000
414	A	422	PHE	0	-0.007	-0.016	34.134	-0.500	-0.500	0.000	0.000	0.000	0.000
415	A	423	ASP	-1	-0.781	-0.862	35.551	-16.064	-16.064	0.000	0.000	0.000	0.000
416	A	424	GLU	-1	-0.931	-0.961	33.308	-17.824	-17.824	0.000	0.000	0.000	0.000
417	A	425	ALA	0	0.014	-0.001	30.631	-0.479	-0.479	0.000	0.000	0.000	0.000
418	A	426	LEU	0	-0.022	-0.017	30.978	-0.432	-0.432	0.000	0.000	0.000	0.000
419	A	427	ARG	1	0.852	0.918	32.878	15.879	15.879	0.000	0.000	0.000	0.000
420	A	428	GLN	0	-0.046	-0.031	26.053	0.335	0.335	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.068	-0.035	26.508	-0.812	-0.812	0.000	0.000	0.000	0.000
422	A	430	GLY	0	-0.009	-0.008	28.356	-0.564	-0.564	0.000	0.000	0.000	0.000
423	A	431	GLY	0	-0.005	0.004	30.827	0.439	0.439	0.000	0.000	0.000	0.000
424	A	432	HIS	-1	-0.890	-0.951	34.360	-17.132	-17.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)