FMO DATABASE

FMODB ID: K2293

Calculation Name: 3LFV-A-Xray372

Preferred Name: Phosphodiesterase 5A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3LFV

Chain ID: A

ChEMBL ID: CHEMBL1827

UniProt ID: O76074

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6210402.075627
FMO2-HF: Nuclear repulsion	6052115.621184
FMO2-HF: Total energy	-158286.454443
FMO2-MP2: Total energy	-158737.407806

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:90:ALA)

Summations of interaction energy for fragment #1(A:90:ALA)

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.
-5.347	-3.417	6.705	-3.037	-5.596	0.001

Interaction energy analysis for fragmet #1(A:90:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	92	GLU	-1	-0.897	-0.953	1.912	-0.895	0.829	6.683	-3.198	-5.208	0.000
4	A	93	HIS	0	-0.046	-0.042	3.365	-1.122	-0.916	0.022	0.161	-0.388	0.001
5	A	94	MET	0	0.040	0.028	6.012	-0.478	-0.478	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.062	0.054	6.939	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	96	SER	0	-0.066	-0.035	7.780	-0.261	-0.261	0.000	0.000	0.000	0.000
8	A	97	MET	0	-0.047	-0.025	9.613	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	98	THR	0	0.026	-0.010	11.223	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	99	ARG	1	0.934	0.974	11.164	-0.580	-0.580	0.000	0.000	0.000	0.000
11	A	100	LYS	1	0.827	0.931	12.370	-0.451	-0.451	0.000	0.000	0.000	0.000
12	A	101	ILE	0	-0.027	-0.009	14.836	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	102	SER	0	0.062	0.043	17.785	0.009	0.009	0.000	0.000	0.000	0.000
14	A	103	ALA	0	0.052	0.026	19.963	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.018	-0.007	21.414	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.977	-0.987	23.239	0.103	0.103	0.000	0.000	0.000	0.000
17	A	106	PHE	0	-0.078	-0.046	20.905	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	107	ASP	-1	-0.831	-0.889	25.328	0.039	0.039	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.908	0.953	27.990	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.010	-0.007	30.101	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	110	LEU	0	-0.025	0.007	26.392	0.002	0.002	0.000	0.000	0.000	0.000
22	A	111	ARG	1	0.929	0.971	30.412	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	112	PRO	0	-0.014	-0.002	28.958	0.002	0.002	0.000	0.000	0.000	0.000
24	A	113	ILE	0	-0.003	0.006	22.530	0.000	0.000	0.000	0.000	0.000	0.000
25	A	114	VAL	0	-0.010	-0.006	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	115	VAL	0	0.025	0.001	28.173	0.004	0.004	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.904	0.957	31.653	0.016	0.016	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.823	-0.891	34.263	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	118	SER	0	-0.044	-0.042	36.916	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.950	-0.974	39.334	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	120	GLY	0	-0.074	-0.030	36.151	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	121	THR	0	-0.028	-0.010	33.616	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.025	-0.030	27.816	0.002	0.002	0.000	0.000	0.000	0.000
34	A	123	SER	0	-0.007	0.003	28.375	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	124	PHE	0	0.037	0.006	22.086	0.002	0.002	0.000	0.000	0.000	0.000
36	A	125	LEU	0	-0.032	0.004	26.905	0.005	0.005	0.000	0.000	0.000	0.000
37	A	126	SER	0	-0.024	-0.029	29.501	0.000	0.000	0.000	0.000	0.000	0.000
38	A	127	ASP	-1	-0.940	-0.948	32.479	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	146	GLY	0	-0.037	-0.034	63.324	0.000	0.000	0.000	0.000	0.000	0.000
40	A	147	ASP	-1	-0.889	-0.958	62.827	0.018	0.018	0.000	0.000	0.000	0.000
41	A	148	GLN	0	-0.001	0.009	57.896	0.001	0.001	0.000	0.000	0.000	0.000
42	A	149	SER	0	-0.027	-0.022	58.653	0.001	0.001	0.000	0.000	0.000	0.000
43	A	150	SER	0	0.026	0.017	58.116	0.001	0.001	0.000	0.000	0.000	0.000
44	A	151	ARG	1	0.962	0.975	52.927	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	152	LEU	0	-0.011	-0.018	53.253	0.001	0.001	0.000	0.000	0.000	0.000
46	A	153	LEU	0	-0.008	-0.004	53.030	0.001	0.001	0.000	0.000	0.000	0.000
47	A	154	GLU	-1	-0.874	-0.921	51.983	0.024	0.024	0.000	0.000	0.000	0.000
48	A	155	LEU	0	-0.020	0.004	49.911	0.001	0.001	0.000	0.000	0.000	0.000
49	A	156	VAL	0	0.045	0.014	48.403	0.002	0.002	0.000	0.000	0.000	0.000
50	A	157	LYS	1	0.923	0.970	47.488	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	158	ASP	-1	-0.820	-0.890	45.352	0.036	0.036	0.000	0.000	0.000	0.000
52	A	159	ILE	0	-0.003	-0.011	43.603	0.002	0.002	0.000	0.000	0.000	0.000
53	A	160	SER	0	-0.025	-0.037	42.535	0.001	0.001	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.090	-0.032	40.732	0.001	0.001	0.000	0.000	0.000	0.000
55	A	162	HIS	0	-0.007	0.003	37.448	0.001	0.001	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.012	0.000	35.011	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	164	ASP	-1	-0.851	-0.916	31.798	0.069	0.069	0.000	0.000	0.000	0.000
58	A	165	VAL	0	0.060	0.031	33.761	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	166	THR	0	0.030	0.023	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	167	ALA	0	-0.020	-0.019	34.725	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	168	LEU	0	-0.045	-0.004	36.702	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	169	CYS	0	-0.022	-0.023	37.845	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	170	HIS	0	0.021	0.007	35.334	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	171	LYS	1	0.776	0.887	40.222	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	172	ILE	0	0.038	0.005	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	173	PHE	0	0.022	0.009	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	174	LEU	0	-0.001	0.010	44.502	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	175	HIS	0	-0.014	-0.003	46.359	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	176	ILE	0	-0.010	-0.007	47.789	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	177	HIS	1	0.806	0.888	46.958	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	178	GLY	0	-0.045	-0.006	51.596	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	179	LEU	0	-0.071	-0.015	51.826	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	180	ILE	0	-0.006	-0.002	55.075	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	181	SER	0	-0.015	-0.001	56.298	0.001	0.001	0.000	0.000	0.000	0.000
75	A	182	ALA	0	-0.025	-0.023	55.174	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	183	ASP	-1	-0.871	-0.907	55.594	0.026	0.026	0.000	0.000	0.000	0.000
77	A	184	ARG	1	0.931	0.991	49.698	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	185	TYR	0	-0.027	-0.042	48.954	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	186	SER	0	-0.004	-0.004	45.304	0.001	0.001	0.000	0.000	0.000	0.000
80	A	187	LEU	0	-0.020	-0.005	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.016	-0.004	41.786	0.002	0.002	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.010	0.008	36.224	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	190	VAL	0	-0.048	-0.018	38.999	0.001	0.001	0.000	0.000	0.000	0.000
84	A	191	CYS	0	-0.036	-0.009	34.809	0.003	0.003	0.000	0.000	0.000	0.000
85	A	192	GLU	-1	-0.817	-0.897	35.187	0.022	0.022	0.000	0.000	0.000	0.000
86	A	193	ASP	-1	-0.771	-0.880	31.651	0.038	0.038	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.077	-0.055	29.416	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	195	SER	0	-0.101	-0.068	31.545	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.123	-0.077	34.317	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	197	ASP	-1	-0.911	-0.929	36.308	0.024	0.024	0.000	0.000	0.000	0.000
91	A	198	LYS	1	0.854	0.905	36.930	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	199	PHE	0	-0.033	-0.027	33.541	0.000	0.000	0.000	0.000	0.000	0.000
93	A	200	LEU	0	-0.009	0.012	39.004	0.001	0.001	0.000	0.000	0.000	0.000
94	A	201	ILE	0	0.014	-0.009	34.599	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	SER	0	0.010	-0.018	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	203	ARG	1	0.961	0.973	31.340	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	204	LEU	0	-0.011	0.007	38.375	0.001	0.001	0.000	0.000	0.000	0.000
98	A	205	PHE	0	0.006	0.001	39.622	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	206	ASP	-1	-0.754	-0.851	44.223	0.035	0.035	0.000	0.000	0.000	0.000
100	A	207	VAL	0	-0.033	-0.020	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	208	ALA	0	-0.024	-0.022	47.534	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	209	GLU	-1	-0.961	-0.983	48.694	0.033	0.033	0.000	0.000	0.000	0.000
103	A	210	GLY	0	0.070	0.047	48.252	0.002	0.002	0.000	0.000	0.000	0.000
104	A	211	SER	0	-0.092	-0.052	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	212	THR	0	-0.018	-0.004	41.579	0.001	0.001	0.000	0.000	0.000	0.000
106	A	213	LEU	0	-0.037	-0.027	35.927	0.000	0.000	0.000	0.000	0.000	0.000
107	A	214	GLU	-1	-0.891	-0.934	35.600	0.063	0.063	0.000	0.000	0.000	0.000
108	A	215	GLU	-1	-0.891	-0.971	38.643	0.048	0.048	0.000	0.000	0.000	0.000
109	A	216	VAL	0	-0.027	-0.018	33.654	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	217	SER	0	-0.031	0.019	35.757	0.003	0.003	0.000	0.000	0.000	0.000
111	A	218	ASN	0	-0.056	-0.043	31.354	0.003	0.003	0.000	0.000	0.000	0.000
112	A	219	ASN	0	-0.017	-0.009	33.344	0.002	0.002	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.024	-0.019	34.890	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	221	ILE	0	0.002	0.029	36.925	0.000	0.000	0.000	0.000	0.000	0.000
115	A	222	ARG	1	0.865	0.887	34.850	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	223	LEU	0	-0.028	0.009	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	224	GLU	-1	-0.781	-0.875	39.410	0.035	0.035	0.000	0.000	0.000	0.000
118	A	225	TRP	0	0.027	0.009	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	226	ASN	0	0.021	0.010	43.956	0.000	0.000	0.000	0.000	0.000	0.000
120	A	227	LYS	1	0.900	0.948	45.875	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.099	0.066	47.163	0.001	0.001	0.000	0.000	0.000	0.000
122	A	229	ILE	0	0.038	0.003	49.456	0.000	0.000	0.000	0.000	0.000	0.000
123	A	230	VAL	0	0.038	0.010	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	231	GLY	0	0.016	0.012	46.267	0.000	0.000	0.000	0.000	0.000	0.000
125	A	232	HIS	0	-0.082	-0.050	47.244	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.055	0.014	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	234	ALA	0	0.009	0.011	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	235	ALA	0	-0.068	-0.026	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	236	LEU	0	-0.062	-0.020	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	237	GLY	0	-0.012	-0.007	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	238	GLU	-1	-0.923	-0.975	51.876	0.016	0.016	0.000	0.000	0.000	0.000
132	A	239	PRO	0	-0.022	-0.017	54.303	0.001	0.001	0.000	0.000	0.000	0.000
133	A	240	LEU	0	-0.003	0.001	54.644	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	241	ASN	0	-0.049	-0.037	56.751	0.001	0.001	0.000	0.000	0.000	0.000
135	A	242	ILE	0	0.008	0.015	56.156	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.942	0.944	60.453	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.817	-0.937	61.603	0.019	0.019	0.000	0.000	0.000	0.000
138	A	245	ALA	0	-0.018	0.004	56.544	0.000	0.000	0.000	0.000	0.000	0.000
139	A	246	TYR	0	-0.104	-0.084	57.191	0.000	0.000	0.000	0.000	0.000	0.000
140	A	247	GLU	-1	-0.953	-0.970	60.176	0.015	0.015	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.891	-0.947	56.543	0.019	0.019	0.000	0.000	0.000	0.000
142	A	249	PRO	0	-0.021	-0.012	57.764	0.001	0.001	0.000	0.000	0.000	0.000
143	A	250	ARG	1	0.852	0.931	52.207	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	251	PHE	0	-0.019	-0.013	52.498	0.002	0.002	0.000	0.000	0.000	0.000
145	A	252	ASN	0	-0.047	-0.030	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	253	ALA	0	0.025	0.015	51.880	0.001	0.001	0.000	0.000	0.000	0.000
147	A	254	GLU	-1	-0.864	-0.911	49.122	0.029	0.029	0.000	0.000	0.000	0.000
148	A	255	VAL	0	0.017	0.001	47.372	0.000	0.000	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.683	-0.794	49.933	0.025	0.025	0.000	0.000	0.000	0.000
150	A	257	GLN	0	-0.022	-0.018	53.432	0.000	0.000	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.072	-0.038	47.954	0.000	0.000	0.000	0.000	0.000	0.000
152	A	259	THR	0	-0.065	-0.043	48.871	0.001	0.001	0.000	0.000	0.000	0.000
153	A	260	GLY	0	-0.022	0.005	51.891	0.000	0.000	0.000	0.000	0.000	0.000
154	A	261	TYR	0	-0.101	-0.062	53.333	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	262	LYS	1	0.900	0.957	55.293	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	263	THR	0	-0.050	-0.049	54.459	0.000	0.000	0.000	0.000	0.000	0.000
157	A	264	GLN	0	-0.061	-0.027	56.955	0.000	0.000	0.000	0.000	0.000	0.000
158	A	265	SER	0	0.052	0.040	59.593	0.000	0.000	0.000	0.000	0.000	0.000
159	A	266	ILE	0	0.009	-0.013	53.518	0.001	0.001	0.000	0.000	0.000	0.000
160	A	267	LEU	0	-0.019	0.020	55.619	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	268	CYS	0	-0.006	0.012	51.143	0.002	0.002	0.000	0.000	0.000	0.000
162	A	269	MET	0	-0.037	-0.018	51.590	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	270	PRO	0	0.016	0.025	49.001	0.002	0.002	0.000	0.000	0.000	0.000
164	A	271	ILE	0	-0.032	0.001	44.896	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.887	0.943	46.531	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	273	ASN	0	-0.004	-0.008	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	274	HIS	0	0.054	0.009	44.077	0.000	0.000	0.000	0.000	0.000	0.000
168	A	275	ARG	1	0.730	0.843	44.373	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	276	GLU	-1	-0.881	-0.945	48.478	0.015	0.015	0.000	0.000	0.000	0.000
170	A	277	GLU	-1	-0.800	-0.846	44.158	0.019	0.019	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.019	-0.003	45.410	0.001	0.001	0.000	0.000	0.000	0.000
172	A	279	VAL	0	-0.003	-0.016	41.461	0.001	0.001	0.000	0.000	0.000	0.000
173	A	280	GLY	0	0.019	-0.002	41.542	0.003	0.003	0.000	0.000	0.000	0.000
174	A	281	VAL	0	-0.034	-0.014	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.037	0.035	45.829	0.002	0.002	0.000	0.000	0.000	0.000
176	A	283	GLN	0	0.005	-0.015	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	284	ALA	0	0.001	0.005	50.583	0.001	0.001	0.000	0.000	0.000	0.000
178	A	285	ILE	0	0.018	0.003	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	286	ASN	0	0.009	-0.013	54.760	0.000	0.000	0.000	0.000	0.000	0.000
180	A	287	LYS	1	0.826	0.917	58.215	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	288	LYS	1	0.905	0.960	56.335	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	289	SER	0	-0.007	-0.018	61.274	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	290	GLY	0	0.008	0.025	65.046	0.000	0.000	0.000	0.000	0.000	0.000
184	A	291	ASN	0	-0.065	-0.041	68.137	0.000	0.000	0.000	0.000	0.000	0.000
185	A	292	GLY	0	0.006	0.019	66.781	0.000	0.000	0.000	0.000	0.000	0.000
186	A	293	GLY	0	0.003	0.001	66.249	0.000	0.000	0.000	0.000	0.000	0.000
187	A	294	THR	0	0.001	-0.018	63.428	0.000	0.000	0.000	0.000	0.000	0.000
188	A	295	PHE	0	0.025	0.007	57.038	0.000	0.000	0.000	0.000	0.000	0.000
189	A	296	THR	0	-0.121	-0.077	62.163	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	297	GLU	-1	-0.832	-0.922	62.451	0.014	0.014	0.000	0.000	0.000	0.000
191	A	298	LYS	1	0.858	0.905	61.932	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.691	-0.829	59.558	0.019	0.019	0.000	0.000	0.000	0.000
193	A	300	GLU	-1	-0.894	-0.936	58.396	0.018	0.018	0.000	0.000	0.000	0.000
194	A	301	LYS	1	0.944	0.967	57.887	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	302	ASP	-1	-0.830	-0.898	57.818	0.018	0.018	0.000	0.000	0.000	0.000
196	A	303	PHE	0	0.009	-0.007	50.776	0.001	0.001	0.000	0.000	0.000	0.000
197	A	304	ALA	0	0.056	0.031	53.225	0.001	0.001	0.000	0.000	0.000	0.000
198	A	305	ALA	0	-0.030	-0.012	53.716	0.000	0.000	0.000	0.000	0.000	0.000
199	A	306	TYR	0	0.018	-0.023	47.322	0.000	0.000	0.000	0.000	0.000	0.000
200	A	307	LEU	0	0.026	0.007	48.148	0.001	0.001	0.000	0.000	0.000	0.000
201	A	308	ALA	0	0.022	0.022	48.878	0.001	0.001	0.000	0.000	0.000	0.000
202	A	309	PHE	0	-0.021	-0.017	48.801	0.000	0.000	0.000	0.000	0.000	0.000
203	A	310	CYS	0	-0.031	-0.002	45.535	0.001	0.001	0.000	0.000	0.000	0.000
204	A	311	GLY	0	0.052	0.018	44.292	0.002	0.002	0.000	0.000	0.000	0.000
205	A	312	ILE	0	-0.011	-0.012	44.088	0.000	0.000	0.000	0.000	0.000	0.000
206	A	313	VAL	0	-0.039	-0.016	41.209	0.001	0.001	0.000	0.000	0.000	0.000
207	A	314	LEU	0	0.049	0.014	39.534	0.001	0.001	0.000	0.000	0.000	0.000
208	A	315	HIS	0	0.034	0.033	38.988	0.003	0.003	0.000	0.000	0.000	0.000
209	A	316	ASN	0	-0.027	-0.014	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.019	0.010	36.231	0.001	0.001	0.000	0.000	0.000	0.000
211	A	318	GLN	0	0.020	0.008	34.610	0.003	0.003	0.000	0.000	0.000	0.000
212	A	319	LEU	0	-0.027	-0.016	33.860	0.001	0.001	0.000	0.000	0.000	0.000
213	A	320	TYR	0	0.003	-0.007	30.762	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	321	GLU	-1	-0.800	-0.910	30.104	0.061	0.061	0.000	0.000	0.000	0.000
215	A	322	THR	0	0.001	0.004	28.922	0.005	0.005	0.000	0.000	0.000	0.000
216	A	323	SER	0	-0.044	-0.003	28.709	0.000	0.000	0.000	0.000	0.000	0.000
217	A	324	LEU	0	-0.002	0.001	26.272	0.001	0.001	0.000	0.000	0.000	0.000
218	A	325	LEU	0	0.032	0.019	24.473	0.004	0.004	0.000	0.000	0.000	0.000
219	A	326	GLU	-1	-0.867	-0.945	24.035	0.023	0.023	0.000	0.000	0.000	0.000
220	A	327	ASN	0	-0.032	-0.026	23.023	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	328	LYS	1	0.901	0.949	18.942	-0.127	-0.127	0.000	0.000	0.000	0.000
222	A	329	ARG	1	0.937	0.952	19.170	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.035	0.007	19.235	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	331	GLN	0	-0.026	-0.002	17.109	0.008	0.008	0.000	0.000	0.000	0.000
225	A	332	VAL	0	0.021	0.011	14.816	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	333	LEU	0	0.016	-0.001	14.387	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	334	LEU	0	-0.034	-0.011	15.338	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	335	ASP	-1	-0.831	-0.904	10.938	0.106	0.106	0.000	0.000	0.000	0.000
229	A	336	LEU	0	-0.037	-0.022	10.550	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	337	ALA	0	-0.001	-0.004	11.666	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	338	SER	0	-0.017	-0.015	10.048	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	339	LEU	0	-0.012	-0.007	5.498	-0.089	-0.089	0.000	0.000	0.000	0.000
233	A	340	ILE	0	-0.056	-0.022	8.352	-0.127	-0.127	0.000	0.000	0.000	0.000
234	A	341	PHE	0	-0.079	-0.046	10.907	0.037	0.037	0.000	0.000	0.000	0.000
235	A	342	GLU	-1	-0.921	-0.930	5.475	-2.049	-2.049	0.000	0.000	0.000	0.000
236	A	343	GLU	-1	-0.899	-0.950	6.950	-0.867	-0.867	0.000	0.000	0.000	0.000
237	A	344	GLN	0	-0.054	-0.024	10.868	0.062	0.062	0.000	0.000	0.000	0.000
238	A	345	GLN	0	0.025	-0.004	12.653	0.044	0.044	0.000	0.000	0.000	0.000
239	A	346	SER	0	0.001	0.004	13.050	0.030	0.030	0.000	0.000	0.000	0.000
240	A	347	LEU	0	0.044	0.015	13.705	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	348	GLH	0	-0.017	-0.013	13.634	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	349	VAL	0	0.010	0.008	8.370	0.013	0.013	0.000	0.000	0.000	0.000
243	A	350	ILE	0	0.032	0.018	10.231	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	351	LEU	0	-0.013	-0.015	11.883	0.010	0.010	0.000	0.000	0.000	0.000
245	A	352	LYS	1	0.855	0.935	6.946	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	353	LYS	1	0.851	0.915	5.247	1.410	1.410	0.000	0.000	0.000	0.000
247	A	354	ILE	0	0.017	0.019	9.562	0.061	0.061	0.000	0.000	0.000	0.000
248	A	355	ALA	0	-0.003	-0.014	13.053	0.038	0.038	0.000	0.000	0.000	0.000
249	A	356	ALA	0	0.087	0.029	8.905	0.034	0.034	0.000	0.000	0.000	0.000
250	A	357	THR	0	-0.062	-0.031	10.556	0.053	0.053	0.000	0.000	0.000	0.000
251	A	358	ILE	0	0.010	-0.013	11.986	0.044	0.044	0.000	0.000	0.000	0.000
252	A	359	ILE	0	-0.010	-0.013	13.836	0.017	0.017	0.000	0.000	0.000	0.000
253	A	360	SER	0	-0.035	-0.014	11.392	0.041	0.041	0.000	0.000	0.000	0.000
254	A	361	PHE	0	-0.043	-0.034	11.184	0.016	0.016	0.000	0.000	0.000	0.000
255	A	362	MET	0	-0.053	-0.005	16.064	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	363	GLN	0	-0.030	-0.006	17.652	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	364	VAL	0	-0.014	-0.002	18.562	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	365	GLN	0	0.043	0.010	18.863	0.002	0.002	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.843	0.904	19.339	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	367	CYS	0	-0.019	0.017	17.087	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	368	THR	0	-0.045	-0.026	18.745	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	369	ILE	0	0.036	0.018	16.876	0.001	0.001	0.000	0.000	0.000	0.000
263	A	370	PHE	0	-0.030	-0.024	20.655	0.000	0.000	0.000	0.000	0.000	0.000
264	A	371	ILE	0	0.009	0.022	19.757	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	372	VAL	0	-0.044	-0.030	23.776	0.006	0.006	0.000	0.000	0.000	0.000
266	A	373	ASP	-1	-0.902	-0.954	26.689	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	374	GLU	-1	-0.810	-0.894	24.749	-0.093	-0.093	0.000	0.000	0.000	0.000
268	A	375	ASP	-1	-0.958	-0.963	29.130	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	376	CYS	0	-0.043	-0.026	32.488	0.004	0.004	0.000	0.000	0.000	0.000
270	A	377	SER	0	-0.004	0.012	32.077	0.000	0.000	0.000	0.000	0.000	0.000
271	A	378	ASP	-1	-1.017	-1.043	33.145	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	379	SER	0	-0.019	0.008	32.205	0.003	0.003	0.000	0.000	0.000	0.000
273	A	380	PHE	0	-0.028	-0.043	27.002	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	381	SER	0	0.046	0.045	25.354	0.001	0.001	0.000	0.000	0.000	0.000
275	A	382	SER	0	-0.001	0.003	21.775	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	383	VAL	0	-0.030	-0.028	22.422	0.002	0.002	0.000	0.000	0.000	0.000
277	A	384	PHE	0	0.016	0.020	13.169	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	385	HIS	0	-0.033	-0.031	18.314	0.010	0.010	0.000	0.000	0.000	0.000
279	A	386	MET	0	-0.021	0.017	10.763	0.002	0.002	0.000	0.000	0.000	0.000
280	A	387	GLU	-1	-0.806	-0.893	16.259	0.022	0.022	0.000	0.000	0.000	0.000
281	A	388	CYS	0	0.018	0.010	15.651	0.003	0.003	0.000	0.000	0.000	0.000
282	A	389	GLU	-1	-1.001	-0.978	15.220	0.106	0.106	0.000	0.000	0.000	0.000
283	A	390	GLU	-1	-0.904	-0.966	9.723	0.196	0.196	0.000	0.000	0.000	0.000
284	A	391	LEU	0	-0.021	-0.020	13.312	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	392	GLU	-1	-0.906	-0.942	9.558	0.071	0.071	0.000	0.000	0.000	0.000
286	A	393	LYS	1	0.894	0.959	13.656	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	394	SER	0	0.020	0.006	16.841	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	407	ILE	0	0.025	-0.002	26.994	0.001	0.001	0.000	0.000	0.000	0.000
289	A	408	ASN	0	-0.019	-0.020	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	409	TYR	0	0.084	0.042	28.102	0.000	0.000	0.000	0.000	0.000	0.000
291	A	410	MET	0	-0.029	0.008	30.845	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	411	TYR	0	0.048	0.012	29.667	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	412	ALA	0	0.053	0.030	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	413	GLN	0	0.006	-0.010	29.616	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	414	TYR	0	0.045	0.015	32.811	0.000	0.000	0.000	0.000	0.000	0.000
296	A	415	VAL	0	0.047	0.034	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	416	LYS	1	0.902	0.971	30.314	0.033	0.033	0.000	0.000	0.000	0.000
298	A	417	ASN	0	-0.024	-0.014	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	418	THR	0	-0.044	-0.017	34.632	0.001	0.001	0.000	0.000	0.000	0.000
300	A	419	MET	0	-0.070	-0.035	31.916	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	420	GLU	-1	-0.920	-0.967	32.454	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	421	PRO	0	-0.017	-0.028	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	422	LEU	0	-0.037	0.005	29.881	0.002	0.002	0.000	0.000	0.000	0.000
304	A	423	ASN	0	-0.048	-0.050	29.983	0.001	0.001	0.000	0.000	0.000	0.000
305	A	424	ILE	0	-0.035	-0.014	31.084	0.001	0.001	0.000	0.000	0.000	0.000
306	A	425	PRO	0	0.031	0.009	31.913	0.002	0.002	0.000	0.000	0.000	0.000
307	A	426	ASP	-1	-0.838	-0.955	32.752	0.020	0.020	0.000	0.000	0.000	0.000
308	A	427	VAL	0	0.002	0.005	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	428	SER	0	-0.046	-0.009	34.384	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	429	LYS	1	0.864	0.936	37.502	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	430	ASP	-1	-0.785	-0.896	37.076	0.000	0.000	0.000	0.000	0.000	0.000
312	A	431	LYS	1	0.934	0.959	39.043	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	432	ARG	1	0.845	0.925	35.795	0.002	0.002	0.000	0.000	0.000	0.000
314	A	433	PHE	0	-0.013	-0.010	35.052	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	434	PRO	0	-0.012	0.004	38.500	0.002	0.002	0.000	0.000	0.000	0.000
316	A	435	TRP	0	0.032	0.020	34.808	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	446	GLN	0	0.004	-0.011	27.318	0.002	0.002	0.000	0.000	0.000	0.000
318	A	447	CYS	0	-0.044	-0.025	29.102	0.000	0.000	0.000	0.000	0.000	0.000
319	A	448	ILE	0	0.040	0.008	27.859	0.001	0.001	0.000	0.000	0.000	0.000
320	A	449	ARG	1	0.900	0.962	29.416	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	450	SER	0	-0.004	0.006	27.961	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	451	LEU	0	0.013	0.008	27.413	0.000	0.000	0.000	0.000	0.000	0.000
323	A	452	LEU	0	0.065	0.054	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	453	CYS	0	-0.045	-0.011	25.471	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	454	THR	0	0.029	0.015	24.489	0.003	0.003	0.000	0.000	0.000	0.000
326	A	455	PRO	0	-0.020	0.009	25.360	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	456	ILE	0	0.008	0.014	20.347	0.000	0.000	0.000	0.000	0.000	0.000
328	A	457	LYS	1	0.844	0.911	24.401	0.039	0.039	0.000	0.000	0.000	0.000
329	A	458	ASN	0	0.055	0.027	24.600	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	459	GLY	0	0.018	0.015	25.764	0.003	0.003	0.000	0.000	0.000	0.000
331	A	460	LYS	1	0.944	0.962	26.568	0.062	0.062	0.000	0.000	0.000	0.000
332	A	461	LYS	1	0.990	1.010	27.507	0.044	0.044	0.000	0.000	0.000	0.000
333	A	462	ASN	0	-0.042	-0.043	30.550	0.002	0.002	0.000	0.000	0.000	0.000
334	A	463	LYS	1	1.005	1.002	30.664	0.052	0.052	0.000	0.000	0.000	0.000
335	A	464	VAL	0	-0.016	-0.005	27.965	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	465	ILE	0	0.017	0.017	22.899	0.003	0.003	0.000	0.000	0.000	0.000
337	A	466	GLY	0	0.059	0.026	23.659	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	467	VAL	0	-0.069	-0.027	24.225	0.004	0.004	0.000	0.000	0.000	0.000
339	A	468	CYS	0	0.005	0.021	20.528	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	469	GLN	0	0.021	0.000	22.315	0.005	0.005	0.000	0.000	0.000	0.000
341	A	470	LEU	0	0.006	-0.002	20.453	0.000	0.000	0.000	0.000	0.000	0.000
342	A	471	VAL	0	0.005	-0.015	22.482	0.000	0.000	0.000	0.000	0.000	0.000
343	A	472	ASN	0	0.000	-0.033	23.093	0.002	0.002	0.000	0.000	0.000	0.000
344	A	473	LYS	1	0.876	0.934	22.263	-0.044	-0.044	0.000	0.000	0.000	0.000
345	A	474	MET	0	0.002	0.011	20.326	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	475	GLU	-1	-0.855	-0.901	24.336	0.056	0.056	0.000	0.000	0.000	0.000
347	A	476	GLU	-1	-0.764	-0.901	20.732	0.126	0.126	0.000	0.000	0.000	0.000
348	A	477	ASN	0	-0.030	-0.033	21.153	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	478	THR	0	-0.010	0.006	23.751	0.001	0.001	0.000	0.000	0.000	0.000
350	A	479	GLY	0	-0.006	-0.003	24.580	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	480	LYS	1	0.802	0.896	25.577	-0.054	-0.054	0.000	0.000	0.000	0.000
352	A	481	VAL	0	-0.004	0.015	26.529	0.002	0.002	0.000	0.000	0.000	0.000
353	A	482	LYS	1	0.890	0.949	26.864	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	483	PRO	0	-0.014	-0.002	28.440	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	484	PHE	0	0.034	0.014	23.161	0.003	0.003	0.000	0.000	0.000	0.000
356	A	485	ASN	0	0.059	0.039	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	486	ARG	1	0.979	0.978	28.685	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	487	ASN	0	-0.016	-0.028	26.029	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	488	ASP	-1	-0.805	-0.895	23.582	0.035	0.035	0.000	0.000	0.000	0.000
360	A	489	GLU	-1	-0.882	-0.939	24.176	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	490	GLN	0	-0.009	-0.002	25.815	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	491	PHE	0	0.017	0.009	16.685	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	492	LEU	0	0.018	0.002	20.401	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	493	GLU	-1	-0.986	-0.990	22.078	-0.031	-0.031	0.000	0.000	0.000	0.000
365	A	494	ALA	0	-0.017	-0.011	22.180	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	495	PHE	0	0.049	0.010	13.584	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	496	VAL	0	-0.006	-0.019	18.847	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	497	ILE	0	-0.040	-0.001	20.784	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	498	PHE	0	0.010	0.002	16.940	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	499	CYS	0	-0.012	0.002	16.854	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	500	GLY	0	0.024	0.012	17.891	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	501	LEU	0	-0.028	-0.017	19.674	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	502	GLY	0	0.066	0.052	16.382	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	503	ILE	0	-0.001	0.003	17.257	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	504	GLN	0	0.030	0.010	18.661	0.013	0.013	0.000	0.000	0.000	0.000
376	A	505	ASN	0	-0.073	-0.065	19.005	0.016	0.016	0.000	0.000	0.000	0.000
377	A	506	THR	0	0.024	0.011	15.602	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	507	GLN	0	-0.028	-0.024	18.257	0.002	0.002	0.000	0.000	0.000	0.000
379	A	508	MET	0	-0.047	-0.018	21.559	0.011	0.011	0.000	0.000	0.000	0.000
380	A	509	TYR	0	-0.035	-0.024	18.702	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	510	GLU	-1	-0.800	-0.909	18.195	-0.149	-0.149	0.000	0.000	0.000	0.000
382	A	511	ALA	0	-0.039	-0.005	21.494	0.011	0.011	0.000	0.000	0.000	0.000
383	A	512	VAL	0	-0.013	-0.021	24.298	0.009	0.009	0.000	0.000	0.000	0.000
384	A	513	GLU	-1	-0.840	-0.894	21.019	-0.143	-0.143	0.000	0.000	0.000	0.000
385	A	514	ARG	1	0.906	0.930	23.514	0.107	0.107	0.000	0.000	0.000	0.000
386	A	515	ALA	0	-0.154	-0.077	26.645	0.008	0.008	0.000	0.000	0.000	0.000
387	A	516	MET	0	-0.036	-0.020	24.678	0.007	0.007	0.000	0.000	0.000	0.000
388	A	517	ALA	0	0.028	0.017	26.992	0.004	0.004	0.000	0.000	0.000	0.000
389	A	518	LYS	1	0.900	0.960	28.979	0.065	0.065	0.000	0.000	0.000	0.000
390	A	519	ARG	1	0.895	0.952	32.253	0.063	0.063	0.000	0.000	0.000	0.000
391	A	520	ASN	0	0.026	0.026	30.019	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:ALA)