FMO DATABASE

FMODB ID: 39MZL

Calculation Name: 5B5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q5Y4Y6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7353499.140303
FMO2-HF: Nuclear repulsion	7190213.532846
FMO2-HF: Total energy	-163285.607457
FMO2-MP2: Total energy	-163765.788649

3D Structure

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:0:PRO)

Summations of interaction energy for fragment #1(A:0:PRO)

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.
-28.677	-23.45	12.648	-8.269	-9.605	-0.001

Interaction energy analysis for fragmet #1(A:0:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	2	PRO	0	0.038	0.020	3.856	-0.822	0.738	-0.019	-0.626	-0.915	0.001
4	A	3	VAL	0	0.056	0.037	6.352	0.190	0.190	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.048	-0.025	5.456	0.216	0.216	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.770	-0.874	3.903	-2.930	-2.529	0.001	-0.076	-0.326	0.000
7	A	6	ASP	-1	-0.817	-0.915	6.610	-0.714	-0.714	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.022	-0.017	9.969	0.080	0.080	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.053	-0.035	7.737	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.820	0.887	7.289	1.020	1.020	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.007	0.014	11.885	0.024	0.024	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.028	0.016	13.841	0.025	0.025	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.025	-0.021	13.291	0.020	0.020	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.780	0.873	15.712	0.228	0.228	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.863	-0.921	17.780	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.010	-0.014	18.024	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.064	-0.036	18.984	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.072	0.045	19.981	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.844	0.908	20.121	0.162	0.162	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.006	0.024	20.346	0.010	0.010	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.863	-0.931	18.239	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.068	-0.028	15.736	0.009	0.009	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.016	-0.004	10.914	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.029	0.022	9.304	0.117	0.117	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.072	-0.030	6.586	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.780	-0.890	2.532	-4.722	-1.735	1.076	-1.725	-2.338	-0.021
27	A	26	SER	0	0.008	-0.032	1.997	-15.507	-15.972	11.582	-5.742	-5.374	0.019
28	A	27	LEU	0	0.009	0.015	3.738	-1.190	-1.002	0.013	-0.039	-0.162	0.000
29	A	28	ILE	0	-0.019	-0.016	4.821	-1.157	-1.026	-0.001	-0.011	-0.119	0.000
30	A	29	ASP	-1	-0.785	-0.885	7.559	0.732	0.732	0.000	0.000	0.000	0.000
31	A	30	PHE	0	-0.010	0.009	9.105	-0.426	-0.426	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.920	0.958	10.559	-0.968	-0.968	0.000	0.000	0.000	0.000
33	A	32	HIS	1	0.818	0.907	11.381	-0.843	-0.843	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.028	0.010	7.820	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.879	0.930	12.860	-0.499	-0.499	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.024	-0.001	16.353	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.018	0.000	19.566	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.057	0.004	15.571	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.004	0.007	17.247	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.013	0.009	12.310	0.052	0.052	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.019	0.007	13.160	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.866	0.921	12.424	0.138	0.138	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.885	0.954	5.220	1.263	1.263	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.779	0.856	10.661	0.176	0.176	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.739	0.847	11.236	0.234	0.234	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.033	0.027	9.471	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.016	-0.041	10.257	0.117	0.117	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.021	-0.016	11.021	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.019	-0.012	11.808	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	49	TRP	0	-0.036	-0.029	6.958	0.162	0.162	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.088	0.061	4.390	0.083	0.139	-0.001	-0.010	-0.044	0.000
52	A	51	ALA	0	-0.056	-0.016	4.051	0.518	0.634	-0.001	-0.021	-0.095	0.000
53	A	52	ARG	1	0.890	0.945	5.649	0.565	0.565	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.008	-0.018	8.933	0.077	0.077	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.013	0.012	7.251	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.799	0.858	9.226	-0.888	-0.888	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.005	-0.002	11.261	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.864	-0.924	14.754	0.556	0.556	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.010	0.005	16.933	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.017	-0.048	18.183	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.002	-0.018	20.576	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.010	-0.013	23.371	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.822	-0.872	22.331	0.227	0.227	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.029	-0.010	22.927	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.028	-0.004	26.223	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.889	-0.926	29.546	0.075	0.075	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.066	0.015	23.462	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.952	0.957	25.580	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	83	ASN	0	-0.009	0.008	26.895	0.002	0.002	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.042	-0.013	27.348	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.028	-0.005	22.908	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.853	-0.913	26.795	0.094	0.094	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.033	-0.031	24.926	0.015	0.015	0.000	0.000	0.000	0.000
74	A	88	GLN	0	-0.003	0.002	25.132	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.021	-0.009	24.577	0.009	0.009	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.021	-0.026	22.254	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.000	0.024	24.620	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.033	-0.035	22.654	0.020	0.020	0.000	0.000	0.000	0.000
79	A	93	VAL	0	0.015	0.011	17.662	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.843	-0.905	19.772	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.083	-0.038	15.498	0.000	0.000	0.000	0.000	0.000	0.000
82	A	96	PRO	0	0.027	0.013	13.065	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.877	0.951	16.389	0.221	0.221	0.000	0.000	0.000	0.000
84	A	98	THR	0	0.012	0.003	15.012	0.033	0.033	0.000	0.000	0.000	0.000
85	A	99	VAL	0	-0.043	-0.015	12.955	0.008	0.008	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.805	0.905	16.247	0.092	0.092	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.036	0.028	17.158	0.025	0.025	0.000	0.000	0.000	0.000
88	A	102	LYS	1	0.839	0.900	18.881	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.030	0.009	19.967	0.032	0.032	0.000	0.000	0.000	0.000
90	A	104	THR	0	0.010	-0.002	21.972	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	105	ALA	0	0.027	0.026	24.310	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.009	-0.003	26.722	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	107	LEU	0	0.006	-0.011	26.748	0.007	0.007	0.000	0.000	0.000	0.000
94	A	108	SER	0	0.001	0.027	27.250	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.023	0.004	21.905	0.022	0.022	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.005	0.004	22.272	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.019	-0.034	21.004	0.004	0.004	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.026	0.018	20.241	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.031	-0.013	14.801	0.028	0.028	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.799	-0.890	19.447	0.119	0.119	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.010	-0.011	17.522	0.039	0.039	0.000	0.000	0.000	0.000
102	A	116	GLN	0	-0.056	-0.029	19.934	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	117	THR	0	0.035	0.016	19.846	0.027	0.027	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.056	-0.013	19.820	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	119	SER	0	0.031	-0.019	21.321	0.012	0.012	0.000	0.000	0.000	0.000
106	A	120	VAL	0	-0.047	-0.027	22.792	0.003	0.003	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.044	0.035	25.324	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	122	PRO	0	0.021	-0.001	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	123	SER	0	0.007	0.000	30.974	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.029	0.015	29.703	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	125	LEU	0	0.011	0.011	27.319	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.796	-0.878	30.092	0.043	0.043	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.008	0.002	33.713	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.027	0.013	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.845	0.926	30.823	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.830	0.926	33.389	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.876	-0.935	35.259	0.083	0.083	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.822	0.902	32.134	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.905	0.980	33.303	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.020	-0.017	27.167	0.007	0.007	0.000	0.000	0.000	0.000
121	A	135	SER	0	0.002	-0.025	29.791	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.020	-0.021	30.668	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.891	-0.937	32.332	0.072	0.072	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.023	-0.003	23.704	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.041	0.009	26.282	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	PHE	0	0.012	0.011	18.266	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	141	LEU	0	0.020	0.014	23.611	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.002	-0.025	25.270	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	143	GLU	-1	-0.863	-0.910	21.675	0.056	0.056	0.000	0.000	0.000	0.000
130	A	144	MET	0	-0.035	-0.019	19.803	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.863	0.928	23.266	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.076	-0.031	26.598	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	147	HIS	0	-0.084	-0.053	22.707	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.816	-0.898	24.230	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.868	0.926	17.718	0.005	0.005	0.000	0.000	0.000	0.000
136	A	150	ASN	0	0.002	-0.008	20.087	0.022	0.022	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.014	0.004	19.085	0.004	0.004	0.000	0.000	0.000	0.000
138	A	152	TYR	0	0.040	0.013	16.656	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.023	0.007	17.628	0.033	0.033	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.005	0.011	14.948	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	155	MET	0	-0.047	-0.016	17.928	0.015	0.015	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.809	-0.879	19.433	0.068	0.068	0.000	0.000	0.000	0.000
143	A	157	ALA	0	-0.013	0.005	16.028	0.007	0.007	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.035	0.023	16.021	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	159	GLU	-1	-0.801	-0.902	15.196	0.433	0.433	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.070	0.039	15.373	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.842	0.935	17.204	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.085	-0.069	20.296	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.873	-0.932	17.801	0.428	0.428	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.004	0.008	15.571	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	165	THR	0	-0.027	-0.012	15.583	0.059	0.059	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.010	0.009	12.108	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.899	-0.940	13.795	0.079	0.079	0.000	0.000	0.000	0.000
154	A	168	GLN	0	0.009	-0.005	10.627	0.003	0.003	0.000	0.000	0.000	0.000
155	A	169	THR	0	0.003	0.007	14.997	0.020	0.020	0.000	0.000	0.000	0.000
156	A	179	PRO	0	0.089	0.049	23.210	0.004	0.004	0.000	0.000	0.000	0.000
157	A	180	SER	0	0.020	-0.003	22.540	0.003	0.003	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.071	0.022	17.692	0.007	0.007	0.000	0.000	0.000	0.000
159	A	182	ALA	0	-0.008	-0.009	21.791	0.002	0.002	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.025	-0.003	24.749	0.009	0.009	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.028	-0.012	21.761	0.004	0.004	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.017	0.003	24.367	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.074	-0.026	19.062	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	187	GLN	0	0.001	-0.013	14.510	0.020	0.020	0.000	0.000	0.000	0.000
165	A	188	GLY	0	-0.018	-0.017	19.834	0.019	0.019	0.000	0.000	0.000	0.000
166	A	189	SER	0	-0.023	-0.020	19.105	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	190	LEU	0	-0.004	-0.003	17.529	0.009	0.009	0.000	0.000	0.000	0.000
168	A	191	ASN	0	0.010	0.026	12.163	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	192	ASN	0	-0.019	-0.007	14.215	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	193	ASN	0	0.060	0.002	15.156	0.058	0.058	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.820	0.918	9.147	0.433	0.433	0.000	0.000	0.000	0.000
172	A	195	ALA	0	0.029	0.019	11.604	0.002	0.002	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.026	-0.009	8.570	0.106	0.106	0.000	0.000	0.000	0.000
174	A	197	THR	0	0.003	-0.007	11.926	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	198	ILE	0	0.001	-0.001	11.191	0.194	0.194	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.008	-0.007	13.050	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.894	0.945	15.990	-0.267	-0.267	0.000	0.000	0.000	0.000
178	A	201	GLY	0	-0.054	-0.022	18.016	0.016	0.016	0.000	0.000	0.000	0.000
179	A	202	CYS	0	-0.052	-0.021	11.511	0.106	0.106	0.000	0.000	0.000	0.000
180	A	203	VAL	0	-0.025	-0.018	11.959	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.001	0.002	10.857	0.167	0.167	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.049	0.019	10.812	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.013	-0.007	8.852	0.041	0.041	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.815	0.890	14.901	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	208	VAL	0	-0.018	-0.015	15.113	0.032	0.032	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.866	0.909	18.183	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.026	-0.022	21.123	0.014	0.014	0.000	0.000	0.000	0.000
188	A	211	LEU	0	0.015	0.007	22.287	0.004	0.004	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.796	0.879	24.239	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	213	VAL	0	0.020	0.010	26.959	0.009	0.009	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.029	-0.015	29.755	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	215	LEU	0	0.012	0.001	33.427	0.004	0.004	0.000	0.000	0.000	0.000
193	A	216	PHE	0	-0.005	-0.022	36.310	0.002	0.002	0.000	0.000	0.000	0.000
194	A	217	ASN	0	0.024	0.046	32.307	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.059	0.033	32.669	0.006	0.006	0.000	0.000	0.000	0.000
196	A	219	TRP	0	-0.026	-0.026	27.716	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.817	-0.902	29.397	0.024	0.024	0.000	0.000	0.000	0.000
198	A	221	ILE	0	0.061	0.024	24.025	0.001	0.001	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.001	0.024	26.483	0.002	0.002	0.000	0.000	0.000	0.000
200	A	223	TYR	0	-0.041	-0.050	26.468	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.014	0.023	27.128	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	225	CYS	0	-0.031	0.017	23.663	0.006	0.006	0.000	0.000	0.000	0.000
203	A	226	ASN	0	0.057	0.030	25.589	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.816	-0.904	21.012	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.065	-0.033	23.977	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	MET	0	-0.057	-0.019	26.356	0.010	0.010	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.008	-0.025	24.683	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.018	-0.019	23.390	0.003	0.003	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.017	0.013	24.078	0.010	0.010	0.000	0.000	0.000	0.000
210	A	233	PRO	0	0.000	-0.001	28.540	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.907	0.975	29.037	0.038	0.038	0.000	0.000	0.000	0.000
212	A	235	ILE	0	-0.027	-0.001	31.987	0.002	0.002	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.841	0.896	30.331	0.024	0.024	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.942	0.960	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	238	VAL	0	0.020	0.019	39.162	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.023	0.012	41.566	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	CYS	0	-0.032	-0.039	43.531	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	SER	0	0.012	0.030	45.076	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	ALA	0	0.012	0.012	47.064	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	PHE	0	-0.014	-0.014	46.133	0.002	0.002	0.000	0.000	0.000	0.000
221	A	244	ILE	0	0.050	0.022	40.191	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	245	SER	0	0.013	0.001	40.336	0.001	0.001	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.032	-0.006	36.420	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	247	THR	0	0.011	-0.003	38.145	0.003	0.003	0.000	0.000	0.000	0.000
225	A	248	GLN	0	0.014	0.017	36.289	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	264	HIS	0	0.005	-0.004	21.688	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.834	-0.899	15.535	-0.354	-0.354	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.832	-0.915	19.266	-0.183	-0.183	0.000	0.000	0.000	0.000
229	A	267	PHE	0	0.078	0.039	19.474	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	268	LYS	1	0.847	0.928	21.209	0.180	0.180	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.035	-0.038	19.876	0.006	0.006	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.004	0.014	15.504	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.823	0.904	18.924	0.204	0.204	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.868	-0.938	21.969	-0.187	-0.187	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.885	-0.902	15.170	-0.443	-0.443	0.000	0.000	0.000	0.000
236	A	274	VAL	0	0.057	0.020	17.064	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	GLN	0	-0.011	0.016	19.331	0.008	0.008	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.909	0.960	19.359	0.264	0.264	0.000	0.000	0.000	0.000
239	A	277	GLU	-1	-0.751	-0.860	16.899	-0.286	-0.286	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.021	-0.044	20.134	0.015	0.015	0.000	0.000	0.000	0.000
241	A	279	GLN	0	-0.012	-0.005	22.299	0.023	0.023	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.829	-0.891	21.841	-0.159	-0.159	0.000	0.000	0.000	0.000
243	A	281	VAL	0	0.002	-0.003	20.295	0.013	0.013	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.796	-0.855	23.647	-0.165	-0.165	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.775	0.874	26.347	0.173	0.173	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.014	0.011	23.784	0.012	0.012	0.000	0.000	0.000	0.000
247	A	285	SER	0	0.044	0.021	28.212	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	286	PRO	0	0.066	0.016	29.628	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	287	VAL	0	0.024	0.030	30.022	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	288	GLY	0	0.067	0.021	28.280	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	289	ARG	1	0.765	0.861	25.369	0.159	0.159	0.000	0.000	0.000	0.000
252	A	290	SER	0	0.041	0.012	25.146	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	291	SER	0	-0.037	-0.032	26.206	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.009	0.004	19.501	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	293	LEU	0	0.024	0.013	21.257	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.029	-0.010	21.974	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	295	SER	0	-0.066	-0.041	20.538	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	LEU	0	0.002	-0.012	15.796	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	297	SER	0	-0.014	-0.027	17.663	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	298	HIS	0	-0.041	-0.007	19.244	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.003	-0.004	14.497	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.012	0.011	14.649	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	301	GLY	0	0.020	0.010	15.576	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	302	LYS	1	0.738	0.854	14.957	0.222	0.222	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.879	0.945	5.285	1.946	1.946	0.000	0.000	0.000	0.000
266	A	304	LYS	1	0.964	0.972	9.722	0.154	0.154	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.800	-0.888	10.769	-0.185	-0.185	0.000	0.000	0.000	0.000
268	A	306	LEU	0	0.026	0.025	10.071	0.030	0.030	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.042	0.005	4.257	0.071	0.134	-0.001	-0.010	-0.052	0.000
270	A	308	ASP	-1	-0.868	-0.907	8.318	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	309	LEU	0	0.006	0.000	11.206	0.054	0.054	0.000	0.000	0.000	0.000
272	A	310	GLU	-1	-0.819	-0.885	6.075	-1.351	-1.351	0.000	0.000	0.000	0.000
273	A	311	GLN	0	-0.035	-0.027	7.797	0.159	0.159	0.000	0.000	0.000	0.000
274	A	312	LYS	1	0.806	0.886	10.062	0.170	0.170	0.000	0.000	0.000	0.000
275	A	313	LEU	0	-0.017	0.009	13.271	0.044	0.044	0.000	0.000	0.000	0.000
276	A	314	GLU	-1	-0.808	-0.912	9.150	-0.396	-0.396	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.005	-0.003	13.006	0.048	0.048	0.000	0.000	0.000	0.000
278	A	316	ALA	0	-0.041	-0.024	14.466	0.031	0.031	0.000	0.000	0.000	0.000
279	A	317	LEU	0	0.002	-0.007	15.863	0.025	0.025	0.000	0.000	0.000	0.000
280	A	318	ASP	-1	-0.817	-0.886	15.129	-0.085	-0.085	0.000	0.000	0.000	0.000
281	A	319	LYS	1	0.931	0.984	15.770	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	320	GLY	0	-0.014	0.005	19.466	0.010	0.010	0.000	0.000	0.000	0.000
283	A	321	GLN	0	-0.020	-0.012	20.827	0.013	0.013	0.000	0.000	0.000	0.000
284	A	322	LYS	1	0.920	0.964	22.531	0.056	0.056	0.000	0.000	0.000	0.000
285	A	323	VAL	0	0.041	0.015	19.639	0.006	0.006	0.000	0.000	0.000	0.000
286	A	324	THR	0	-0.029	-0.023	21.774	0.005	0.005	0.000	0.000	0.000	0.000
287	A	325	LEU	0	-0.009	-0.001	16.905	0.009	0.009	0.000	0.000	0.000	0.000
288	A	326	GLU	-1	-0.812	-0.895	20.404	-0.097	-0.097	0.000	0.000	0.000	0.000
289	A	327	ALA	0	-0.022	0.002	17.453	0.003	0.003	0.000	0.000	0.000	0.000
290	A	328	LEU	0	0.022	0.002	17.795	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.013	0.019	21.121	0.017	0.017	0.000	0.000	0.000	0.000
292	A	330	LYS	1	0.858	0.899	24.664	0.101	0.101	0.000	0.000	0.000	0.000
293	A	331	ASP	-1	-0.861	-0.895	27.080	-0.123	-0.123	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.034	-0.007	26.113	0.004	0.004	0.000	0.000	0.000	0.000
295	A	333	LEU	0	-0.029	-0.013	26.645	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	334	LEU	0	-0.004	0.001	21.424	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	335	SER	0	-0.019	-0.026	25.219	0.005	0.005	0.000	0.000	0.000	0.000
298	A	336	LYS	1	0.884	0.925	20.222	0.113	0.113	0.000	0.000	0.000	0.000
299	A	337	ASP	-1	-0.815	-0.882	20.977	-0.164	-0.164	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.040	0.027	20.729	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	339	MET	0	-0.032	-0.008	19.084	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	340	ASP	-1	-0.727	-0.860	16.623	-0.264	-0.264	0.000	0.000	0.000	0.000
303	A	341	ALA	0	-0.007	0.010	15.916	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	342	ILE	0	-0.022	-0.016	15.755	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.017	-0.011	10.837	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	344	TYR	0	-0.053	-0.041	11.668	-0.106	-0.106	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.004	-0.014	11.920	-0.086	-0.086	0.000	0.000	0.000	0.000
308	A	346	LEU	0	-0.040	-0.016	10.610	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.040	0.016	7.726	-0.111	-0.111	0.000	0.000	0.000	0.000
310	A	348	ALA	0	-0.027	0.008	7.937	-0.214	-0.214	0.000	0.000	0.000	0.000
311	A	349	LEU	0	0.002	-0.006	9.997	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	350	THR	0	-0.080	-0.075	5.677	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	351	GLU	-1	-0.863	-0.937	4.699	-3.382	-3.192	-0.001	-0.009	-0.180	0.000
314	A	352	LEU	0	-0.012	0.009	6.234	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	353	THR	0	0.002	-0.013	8.383	-0.120	-0.120	0.000	0.000	0.000	0.000
316	A	354	GLU	-1	-0.801	-0.902	10.034	-0.427	-0.427	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.849	-0.926	12.206	-0.485	-0.485	0.000	0.000	0.000	0.000
318	A	356	GLN	0	0.024	0.006	11.525	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	357	LEU	0	-0.011	0.007	10.181	0.064	0.064	0.000	0.000	0.000	0.000
320	A	358	LYS	1	0.826	0.883	14.426	0.466	0.466	0.000	0.000	0.000	0.000
321	A	359	ILE	0	-0.001	-0.001	17.194	0.041	0.041	0.000	0.000	0.000	0.000
322	A	360	LEU	0	0.027	0.028	14.993	0.032	0.032	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.008	0.004	18.672	0.028	0.028	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.859	0.918	20.943	0.225	0.225	0.000	0.000	0.000	0.000
325	A	363	SER	0	0.008	-0.003	21.514	0.025	0.025	0.000	0.000	0.000	0.000
326	A	364	LEU	0	-0.014	0.003	21.342	0.014	0.014	0.000	0.000	0.000	0.000
327	A	365	GLU	-1	-0.891	-0.937	24.525	-0.178	-0.178	0.000	0.000	0.000	0.000
328	A	366	LYS	1	0.793	0.878	26.639	0.176	0.176	0.000	0.000	0.000	0.000
329	A	367	LYS	1	0.857	0.933	27.180	0.167	0.167	0.000	0.000	0.000	0.000
330	A	368	ILE	0	0.025	0.023	24.766	0.006	0.006	0.000	0.000	0.000	0.000
331	A	369	LEU	0	0.013	0.014	21.027	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.003	-0.002	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	371	VAL	0	0.003	0.012	26.578	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	372	GLN	0	0.019	-0.013	21.562	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	373	LEU	0	0.012	0.010	20.841	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.878	0.953	22.776	0.167	0.167	0.000	0.000	0.000	0.000
337	A	375	LEU	0	0.015	0.019	22.895	0.007	0.007	0.000	0.000	0.000	0.000
338	A	376	VAL	0	0.028	0.021	17.836	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	GLU	-1	-0.837	-0.904	20.813	-0.248	-0.248	0.000	0.000	0.000	0.000
340	A	378	SER	0	-0.056	-0.043	22.567	0.006	0.006	0.000	0.000	0.000	0.000
341	A	379	THR	0	0.013	-0.016	21.963	0.000	0.000	0.000	0.000	0.000	0.000
342	A	380	LEU	0	-0.012	0.006	16.721	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-0.895	-0.950	20.878	-0.193	-0.193	0.000	0.000	0.000	0.000
344	A	382	GLN	0	-0.061	-0.033	23.978	0.012	0.012	0.000	0.000	0.000	0.000
345	A	383	ASN	0	0.037	0.038	22.428	0.007	0.007	0.000	0.000	0.000	0.000
346	A	384	PHE	0	-0.001	0.000	16.760	0.003	0.003	0.000	0.000	0.000	0.000
347	A	385	LEU	0	-0.041	-0.028	19.935	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	386	GLN	0	-0.002	0.020	22.451	0.012	0.012	0.000	0.000	0.000	0.000
349	A	387	ASP	-1	-0.798	-0.885	21.293	-0.140	-0.140	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.853	0.910	21.382	0.098	0.098	0.000	0.000	0.000	0.000
351	A	389	GLU	-1	-0.841	-0.921	22.118	-0.162	-0.162	0.000	0.000	0.000	0.000
352	A	390	GLY	0	-0.025	-0.007	23.258	0.017	0.017	0.000	0.000	0.000	0.000
353	A	391	VAL	0	-0.009	0.004	25.196	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	392	PHE	0	-0.004	-0.002	25.338	0.014	0.014	0.000	0.000	0.000	0.000
355	A	393	PRO	0	0.017	-0.001	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	394	LEU	0	0.008	0.015	26.519	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	395	GLN	0	-0.012	-0.028	29.961	0.006	0.006	0.000	0.000	0.000	0.000
358	A	396	PRO	0	0.036	0.009	31.319	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.823	-0.909	32.497	-0.149	-0.149	0.000	0.000	0.000	0.000
360	A	398	LEU	0	-0.015	-0.010	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	399	LEU	0	0.015	0.000	26.759	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	400	SER	0	-0.088	-0.037	30.525	0.005	0.005	0.000	0.000	0.000	0.000
363	A	401	SER	0	-0.010	-0.001	32.245	0.004	0.004	0.000	0.000	0.000	0.000
364	A	402	LEU	0	-0.045	-0.008	27.409	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	403	GLY	0	0.064	0.038	31.425	0.009	0.009	0.000	0.000	0.000	0.000
366	A	404	GLU	-1	-0.810	-0.890	30.590	-0.145	-0.145	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.803	-0.881	27.187	-0.174	-0.174	0.000	0.000	0.000	0.000
368	A	406	GLU	-1	-0.828	-0.934	26.741	-0.168	-0.168	0.000	0.000	0.000	0.000
369	A	407	LEU	0	-0.006	0.017	26.134	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	408	THR	0	0.009	0.005	24.819	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.036	-0.029	22.369	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	410	THR	0	-0.010	-0.010	21.287	-0.035	-0.035	0.000	0.000	0.000	0.000
373	A	411	GLU	-1	-0.783	-0.879	21.316	-0.204	-0.204	0.000	0.000	0.000	0.000
374	A	412	ALA	0	-0.032	-0.012	19.562	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	413	LEU	0	-0.031	-0.008	15.979	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	414	VAL	0	0.005	-0.004	16.270	-0.059	-0.059	0.000	0.000	0.000	0.000
377	A	415	GLY	0	0.039	0.036	17.155	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	416	LEU	0	-0.082	-0.045	13.479	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	417	SER	0	-0.055	-0.038	12.588	-0.099	-0.099	0.000	0.000	0.000	0.000
380	A	418	GLY	0	0.021	0.010	13.780	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	419	LEU	0	-0.040	-0.008	15.836	0.047	0.047	0.000	0.000	0.000	0.000
382	A	420	GLU	-1	-0.934	-0.966	19.048	-0.184	-0.184	0.000	0.000	0.000	0.000
383	A	421	VAL	0	-0.010	-0.018	21.612	0.014	0.014	0.000	0.000	0.000	0.000
384	A	422	GLN	0	-0.009	-0.005	24.723	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	423	ARG	1	0.785	0.808	28.030	0.162	0.162	0.000	0.000	0.000	0.000
386	A	424	SER	0	-0.020	-0.007	30.403	0.003	0.003	0.000	0.000	0.000	0.000
387	A	425	GLY	0	-0.055	0.018	32.536	0.007	0.007	0.000	0.000	0.000	0.000
388	A	426	PRO	0	-0.008	-0.008	30.339	0.005	0.005	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.037	-0.035	29.445	0.006	0.006	0.000	0.000	0.000	0.000
390	A	428	TYR	0	-0.052	-0.054	23.405	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	429	ALA	0	0.042	0.028	22.982	0.017	0.017	0.000	0.000	0.000	0.000
392	A	430	TRP	0	-0.044	-0.017	18.910	-0.040	-0.040	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.755	-0.905	17.497	-0.248	-0.248	0.000	0.000	0.000	0.000
394	A	432	PRO	0	-0.013	0.009	16.805	-0.050	-0.050	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.825	-0.905	14.757	-0.246	-0.246	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.027	-0.020	12.227	-0.054	-0.054	0.000	0.000	0.000	0.000
397	A	435	ARG	1	0.853	0.923	12.644	0.307	0.307	0.000	0.000	0.000	0.000
398	A	436	HIS	0	0.002	0.012	7.128	0.121	0.121	0.000	0.000	0.000	0.000
399	A	437	ASN	0	0.042	0.012	7.956	0.076	0.076	0.000	0.000	0.000	0.000
400	A	438	LEU	0	0.033	0.036	10.406	0.019	0.019	0.000	0.000	0.000	0.000
401	A	439	CYS	0	-0.071	-0.037	12.380	0.067	0.067	0.000	0.000	0.000	0.000
402	A	440	ALA	0	0.031	0.024	9.404	0.049	0.049	0.000	0.000	0.000	0.000
403	A	441	LEU	0	0.020	0.013	11.437	0.060	0.060	0.000	0.000	0.000	0.000
404	A	442	TYR	0	-0.023	-0.033	14.073	0.051	0.051	0.000	0.000	0.000	0.000
405	A	443	ALA	0	0.009	0.015	13.868	0.050	0.050	0.000	0.000	0.000	0.000
406	A	444	GLY	0	0.017	-0.004	14.488	0.034	0.034	0.000	0.000	0.000	0.000
407	A	445	LEU	0	-0.013	-0.015	15.408	0.052	0.052	0.000	0.000	0.000	0.000
408	A	446	SER	0	-0.023	-0.016	18.632	0.053	0.053	0.000	0.000	0.000	0.000
409	A	447	LEU	0	-0.017	0.005	16.858	0.038	0.038	0.000	0.000	0.000	0.000
410	A	448	LEU	0	0.022	0.002	17.184	0.036	0.036	0.000	0.000	0.000	0.000
411	A	449	HIS	0	0.049	0.042	20.806	0.030	0.030	0.000	0.000	0.000	0.000
412	A	450	LEU	0	-0.062	-0.029	22.521	0.023	0.023	0.000	0.000	0.000	0.000
413	A	451	LEU	0	-0.064	-0.038	20.812	0.021	0.021	0.000	0.000	0.000	0.000
414	A	452	SER	0	-0.040	-0.032	24.630	0.014	0.014	0.000	0.000	0.000	0.000
415	A	453	ARG	1	0.789	0.892	26.820	0.204	0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:PRO)