FMO DATABASE

FMODB ID: 4LL9N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6222955.510971
FMO2-HF: Nuclear repulsion	6064666.543783
FMO2-HF: Total energy	-158288.967187
FMO2-MP2: Total energy	-158739.81222

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.
-5.996	-0.605	1.794	-3.086	-4.099	-0.019

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 : 0.060 / q_NPA : 0.024

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	-0.902	-0.953	2.425	-3.368	1.419	1.795	-2.936	-3.647	-0.019
4	A	93	HIS	0	-0.055	-0.039	4.020	-0.187	0.269	0.001	-0.135	-0.322	0.000
5	A	94	MET	0	0.035	0.019	5.754	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.058	0.051	7.268	0.099	0.099	0.000	0.000	0.000	0.000
7	A	96	SER	0	-0.049	-0.036	8.034	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	97	MET	0	-0.061	-0.024	9.440	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	98	THR	0	0.028	-0.002	11.638	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	99	ARG	1	0.891	0.941	11.374	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	100	LYS	1	0.839	0.936	11.820	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	101	ILE	0	-0.019	-0.006	14.908	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	102	SER	0	0.027	0.037	18.491	0.005	0.005	0.000	0.000	0.000	0.000
14	A	103	ALA	0	0.035	0.010	20.703	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.042	-0.038	22.152	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.951	-0.972	22.693	0.010	0.010	0.000	0.000	0.000	0.000
17	A	106	PHE	0	-0.047	-0.035	20.971	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	107	ASP	-1	-0.815	-0.866	25.220	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.880	0.933	27.813	0.013	0.013	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.010	-0.008	29.790	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	110	LEU	0	-0.012	0.005	25.733	0.001	0.001	0.000	0.000	0.000	0.000
22	A	111	ARG	1	0.864	0.910	29.872	0.026	0.026	0.000	0.000	0.000	0.000
23	A	112	PRO	0	-0.011	-0.002	28.009	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	113	ILE	0	-0.011	0.000	21.502	0.001	0.001	0.000	0.000	0.000	0.000
25	A	114	VAL	0	-0.040	-0.011	24.499	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	115	VAL	0	0.005	0.003	27.163	0.005	0.005	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.807	0.874	30.252	0.052	0.052	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.797	-0.873	33.443	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	118	SER	0	-0.026	-0.044	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.983	-0.982	38.420	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	120	GLY	0	-0.023	-0.005	35.873	0.000	0.000	0.000	0.000	0.000	0.000
32	A	121	THR	0	-0.095	-0.046	33.153	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.017	-0.014	27.441	0.000	0.000	0.000	0.000	0.000	0.000
34	A	123	SER	0	-0.039	-0.026	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	124	PHE	0	0.047	0.016	21.390	0.000	0.000	0.000	0.000	0.000	0.000
36	A	125	LEU	0	-0.019	0.004	26.149	0.004	0.004	0.000	0.000	0.000	0.000
37	A	126	SER	0	0.007	0.005	28.595	0.000	0.000	0.000	0.000	0.000	0.000
38	A	127	ASP	-1	-0.951	-0.963	31.639	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	146	GLY	0	-0.014	-0.023	63.078	0.000	0.000	0.000	0.000	0.000	0.000
40	A	147	ASP	-1	-0.857	-0.925	62.248	0.005	0.005	0.000	0.000	0.000	0.000
41	A	148	GLN	0	-0.002	0.010	57.977	0.001	0.001	0.000	0.000	0.000	0.000
42	A	149	SER	0	-0.021	-0.021	58.343	0.000	0.000	0.000	0.000	0.000	0.000
43	A	150	SER	0	-0.007	-0.012	57.669	0.000	0.000	0.000	0.000	0.000	0.000
44	A	151	ARG	1	0.935	0.961	52.997	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	152	LEU	0	0.016	0.004	52.896	0.000	0.000	0.000	0.000	0.000	0.000
46	A	153	LEU	0	0.002	-0.002	52.696	0.000	0.000	0.000	0.000	0.000	0.000
47	A	154	GLU	-1	-0.903	-0.933	51.819	0.007	0.007	0.000	0.000	0.000	0.000
48	A	155	LEU	0	-0.011	0.002	49.708	0.000	0.000	0.000	0.000	0.000	0.000
49	A	156	VAL	0	0.048	0.015	48.105	0.000	0.000	0.000	0.000	0.000	0.000
50	A	157	LYS	1	0.932	0.983	47.075	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	158	ASP	-1	-0.803	-0.895	45.278	0.010	0.010	0.000	0.000	0.000	0.000
52	A	159	ILE	0	0.009	0.002	43.299	0.001	0.001	0.000	0.000	0.000	0.000
53	A	160	SER	0	-0.034	-0.042	42.102	0.000	0.000	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.083	-0.028	40.612	0.000	0.000	0.000	0.000	0.000	0.000
55	A	162	HIS	0	-0.026	-0.006	37.022	0.001	0.001	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.035	0.004	34.709	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	164	ASP	-1	-0.857	-0.911	31.769	0.014	0.014	0.000	0.000	0.000	0.000
58	A	165	VAL	0	0.066	0.016	33.622	0.000	0.000	0.000	0.000	0.000	0.000
59	A	166	THR	0	0.026	0.031	32.487	0.000	0.000	0.000	0.000	0.000	0.000
60	A	167	ALA	0	-0.028	-0.030	35.015	0.000	0.000	0.000	0.000	0.000	0.000
61	A	168	LEU	0	-0.025	0.005	36.854	0.000	0.000	0.000	0.000	0.000	0.000
62	A	169	CYS	0	-0.039	-0.022	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	170	HIS	0	0.039	0.011	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	171	LYS	1	0.774	0.892	40.570	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	172	ILE	0	0.038	0.015	42.350	0.000	0.000	0.000	0.000	0.000	0.000
66	A	173	PHE	0	0.006	0.002	43.350	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	174	LEU	0	-0.009	0.003	44.790	0.000	0.000	0.000	0.000	0.000	0.000
68	A	175	HIS	0	-0.029	-0.008	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	176	ILE	0	-0.009	-0.012	47.972	0.000	0.000	0.000	0.000	0.000	0.000
70	A	177	HIS	1	0.793	0.870	47.357	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	178	GLY	0	-0.030	-0.003	51.979	0.000	0.000	0.000	0.000	0.000	0.000
72	A	179	LEU	0	-0.073	-0.012	51.768	0.000	0.000	0.000	0.000	0.000	0.000
73	A	180	ILE	0	-0.023	-0.008	55.703	0.000	0.000	0.000	0.000	0.000	0.000
74	A	181	SER	0	-0.005	0.016	56.725	0.000	0.000	0.000	0.000	0.000	0.000
75	A	182	ALA	0	-0.007	-0.006	55.586	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	183	ASP	-1	-0.840	-0.889	56.256	0.008	0.008	0.000	0.000	0.000	0.000
77	A	184	ARG	1	0.866	0.959	49.811	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	185	TYR	0	-0.013	-0.023	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	186	SER	0	-0.035	-0.021	45.992	0.001	0.001	0.000	0.000	0.000	0.000
80	A	187	LEU	0	-0.005	0.006	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.012	0.001	42.122	0.001	0.001	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.028	0.020	36.202	0.000	0.000	0.000	0.000	0.000	0.000
83	A	190	VAL	0	-0.050	-0.021	39.945	0.000	0.000	0.000	0.000	0.000	0.000
84	A	191	CYS	0	-0.053	-0.020	35.331	0.000	0.000	0.000	0.000	0.000	0.000
85	A	192	GLU	-1	-0.800	-0.886	35.273	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	193	ASP	-1	-0.816	-0.887	31.531	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.074	-0.060	29.167	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	195	SER	0	-0.091	-0.070	31.289	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.085	-0.051	34.136	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	197	ASP	-1	-0.903	-0.931	36.452	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	198	LYS	1	0.866	0.914	37.205	0.011	0.011	0.000	0.000	0.000	0.000
92	A	199	PHE	0	-0.043	-0.035	33.962	0.001	0.001	0.000	0.000	0.000	0.000
93	A	200	LEU	0	0.001	0.011	39.861	0.000	0.000	0.000	0.000	0.000	0.000
94	A	201	ILE	0	0.005	-0.012	35.150	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	SER	0	0.005	-0.018	39.202	0.000	0.000	0.000	0.000	0.000	0.000
96	A	203	ARG	1	0.914	0.949	32.029	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	204	LEU	0	-0.003	0.015	38.981	0.001	0.001	0.000	0.000	0.000	0.000
98	A	205	PHE	0	0.037	0.003	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	206	ASP	-1	-0.752	-0.843	45.103	0.011	0.011	0.000	0.000	0.000	0.000
100	A	207	VAL	0	-0.011	-0.010	44.943	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	208	ALA	0	-0.005	-0.005	48.151	0.000	0.000	0.000	0.000	0.000	0.000
102	A	209	GLU	-1	-0.888	-0.961	49.095	0.014	0.014	0.000	0.000	0.000	0.000
103	A	210	GLY	0	0.015	0.023	48.526	0.001	0.001	0.000	0.000	0.000	0.000
104	A	211	SER	0	-0.099	-0.053	47.640	0.000	0.000	0.000	0.000	0.000	0.000
105	A	212	THR	0	-0.032	-0.018	41.945	0.000	0.000	0.000	0.000	0.000	0.000
106	A	213	LEU	0	-0.049	-0.016	36.560	0.000	0.000	0.000	0.000	0.000	0.000
107	A	214	GLU	-1	-0.856	-0.942	36.340	0.029	0.029	0.000	0.000	0.000	0.000
108	A	215	GLU	-1	-0.910	-0.951	39.571	0.018	0.018	0.000	0.000	0.000	0.000
109	A	216	VAL	0	-0.013	-0.001	34.286	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	217	SER	0	0.009	0.034	35.377	0.002	0.002	0.000	0.000	0.000	0.000
111	A	218	ASN	0	-0.045	-0.043	31.484	0.001	0.001	0.000	0.000	0.000	0.000
112	A	219	ASN	0	-0.035	-0.028	33.786	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.050	-0.035	35.311	0.000	0.000	0.000	0.000	0.000	0.000
114	A	221	ILE	0	-0.010	0.024	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	222	ARG	1	0.866	0.888	35.082	0.003	0.003	0.000	0.000	0.000	0.000
116	A	223	LEU	0	-0.023	-0.002	39.684	0.000	0.000	0.000	0.000	0.000	0.000
117	A	224	GLU	-1	-0.781	-0.864	39.844	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	225	TRP	0	0.030	0.002	42.714	0.001	0.001	0.000	0.000	0.000	0.000
119	A	226	ASN	0	0.035	0.029	44.364	0.001	0.001	0.000	0.000	0.000	0.000
120	A	227	LYS	1	0.904	0.953	46.084	0.003	0.003	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.097	0.054	47.928	0.000	0.000	0.000	0.000	0.000	0.000
122	A	229	ILE	0	0.032	0.009	50.105	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	230	VAL	0	0.020	0.002	46.415	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	231	GLY	0	0.055	0.039	46.954	0.000	0.000	0.000	0.000	0.000	0.000
125	A	232	HIS	0	-0.079	-0.047	47.777	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.049	0.016	50.471	0.000	0.000	0.000	0.000	0.000	0.000
127	A	234	ALA	0	-0.007	-0.005	46.123	0.000	0.000	0.000	0.000	0.000	0.000
128	A	235	ALA	0	-0.074	-0.041	48.206	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	236	LEU	0	-0.062	-0.024	49.134	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	237	GLY	0	0.007	0.014	50.659	0.000	0.000	0.000	0.000	0.000	0.000
131	A	238	GLU	-1	-0.878	-0.942	51.596	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	239	PRO	0	-0.018	-0.011	54.396	0.000	0.000	0.000	0.000	0.000	0.000
133	A	240	LEU	0	0.008	0.005	55.214	0.000	0.000	0.000	0.000	0.000	0.000
134	A	241	ASN	0	-0.034	-0.038	57.382	0.001	0.001	0.000	0.000	0.000	0.000
135	A	242	ILE	0	0.027	0.027	56.748	0.000	0.000	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.888	0.921	61.018	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.762	-0.893	61.819	0.004	0.004	0.000	0.000	0.000	0.000
138	A	245	ALA	0	-0.006	0.010	56.938	0.000	0.000	0.000	0.000	0.000	0.000
139	A	246	TYR	0	-0.095	-0.084	57.759	0.000	0.000	0.000	0.000	0.000	0.000
140	A	247	GLU	-1	-0.946	-0.960	60.773	0.002	0.002	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.878	-0.940	56.814	0.001	0.001	0.000	0.000	0.000	0.000
142	A	249	PRO	0	-0.028	-0.020	58.074	0.000	0.000	0.000	0.000	0.000	0.000
143	A	250	ARG	1	0.798	0.906	51.647	0.001	0.001	0.000	0.000	0.000	0.000
144	A	251	PHE	0	0.020	0.007	52.875	0.000	0.000	0.000	0.000	0.000	0.000
145	A	252	ASN	0	-0.060	-0.051	49.262	0.000	0.000	0.000	0.000	0.000	0.000
146	A	253	ALA	0	0.036	0.020	52.587	0.000	0.000	0.000	0.000	0.000	0.000
147	A	254	GLU	-1	-0.861	-0.905	49.616	0.006	0.006	0.000	0.000	0.000	0.000
148	A	255	VAL	0	0.010	0.001	48.223	0.001	0.001	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.714	-0.797	50.702	0.006	0.006	0.000	0.000	0.000	0.000
150	A	257	GLN	0	-0.030	-0.024	54.248	0.000	0.000	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.038	-0.019	48.418	0.000	0.000	0.000	0.000	0.000	0.000
152	A	259	THR	0	-0.087	-0.057	49.378	0.001	0.001	0.000	0.000	0.000	0.000
153	A	260	GLY	0	-0.011	0.011	52.323	0.000	0.000	0.000	0.000	0.000	0.000
154	A	261	TYR	0	-0.073	-0.058	54.358	0.000	0.000	0.000	0.000	0.000	0.000
155	A	262	LYS	1	0.795	0.880	56.310	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	263	THR	0	-0.014	-0.023	54.958	0.000	0.000	0.000	0.000	0.000	0.000
157	A	264	GLN	0	-0.007	0.002	57.295	0.000	0.000	0.000	0.000	0.000	0.000
158	A	265	SER	0	0.027	0.028	59.887	0.000	0.000	0.000	0.000	0.000	0.000
159	A	266	ILE	0	-0.003	-0.015	54.325	0.000	0.000	0.000	0.000	0.000	0.000
160	A	267	LEU	0	-0.040	0.010	56.121	0.000	0.000	0.000	0.000	0.000	0.000
161	A	268	CYS	0	-0.025	-0.012	51.790	0.001	0.001	0.000	0.000	0.000	0.000
162	A	269	MET	0	-0.033	-0.003	51.978	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	270	PRO	0	0.033	0.031	49.007	0.001	0.001	0.000	0.000	0.000	0.000
164	A	271	ILE	0	-0.046	-0.013	45.058	0.000	0.000	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.836	0.921	46.113	0.003	0.003	0.000	0.000	0.000	0.000
166	A	273	ASN	0	0.005	-0.012	42.729	0.001	0.001	0.000	0.000	0.000	0.000
167	A	274	HIS	0	0.024	-0.008	43.211	0.001	0.001	0.000	0.000	0.000	0.000
168	A	275	ARG	1	0.732	0.835	43.578	0.011	0.011	0.000	0.000	0.000	0.000
169	A	276	GLU	-1	-0.867	-0.934	47.909	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	277	GLU	-1	-0.795	-0.842	43.437	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.021	-0.006	45.559	0.001	0.001	0.000	0.000	0.000	0.000
172	A	279	VAL	0	0.007	0.000	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	280	GLY	0	0.021	0.001	41.498	0.001	0.001	0.000	0.000	0.000	0.000
174	A	281	VAL	0	-0.033	-0.015	43.853	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.019	0.018	46.147	0.001	0.001	0.000	0.000	0.000	0.000
176	A	283	GLN	0	-0.011	-0.019	48.614	0.000	0.000	0.000	0.000	0.000	0.000
177	A	284	ALA	0	0.023	0.019	51.110	0.001	0.001	0.000	0.000	0.000	0.000
178	A	285	ILE	0	0.018	0.000	51.409	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	286	ASN	0	0.010	-0.023	55.560	0.000	0.000	0.000	0.000	0.000	0.000
180	A	287	LYS	1	0.818	0.908	58.958	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	288	LYS	1	0.853	0.917	57.111	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	289	SER	0	-0.026	-0.020	61.873	0.000	0.000	0.000	0.000	0.000	0.000
183	A	290	GLY	0	0.012	0.012	65.692	0.000	0.000	0.000	0.000	0.000	0.000
184	A	291	ASN	0	-0.049	-0.034	68.633	0.000	0.000	0.000	0.000	0.000	0.000
185	A	292	GLY	0	0.031	0.025	67.534	0.000	0.000	0.000	0.000	0.000	0.000
186	A	293	GLY	0	-0.017	-0.005	66.878	0.000	0.000	0.000	0.000	0.000	0.000
187	A	294	THR	0	0.010	-0.010	63.838	0.000	0.000	0.000	0.000	0.000	0.000
188	A	295	PHE	0	-0.008	0.000	57.517	0.000	0.000	0.000	0.000	0.000	0.000
189	A	296	THR	0	-0.050	-0.029	62.351	0.000	0.000	0.000	0.000	0.000	0.000
190	A	297	GLU	-1	-0.865	-0.935	62.855	0.001	0.001	0.000	0.000	0.000	0.000
191	A	298	LYS	1	0.886	0.928	61.903	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.798	-0.878	59.948	0.004	0.004	0.000	0.000	0.000	0.000
193	A	300	GLU	-1	-0.819	-0.914	58.426	0.001	0.001	0.000	0.000	0.000	0.000
194	A	301	LYS	1	0.942	0.952	57.852	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	302	ASP	-1	-0.820	-0.903	58.365	0.003	0.003	0.000	0.000	0.000	0.000
196	A	303	PHE	0	-0.012	-0.006	50.882	0.000	0.000	0.000	0.000	0.000	0.000
197	A	304	ALA	0	0.059	0.019	53.458	0.000	0.000	0.000	0.000	0.000	0.000
198	A	305	ALA	0	-0.040	-0.014	53.489	0.000	0.000	0.000	0.000	0.000	0.000
199	A	306	TYR	0	0.020	-0.014	47.411	0.000	0.000	0.000	0.000	0.000	0.000
200	A	307	LEU	0	0.010	-0.001	48.358	0.000	0.000	0.000	0.000	0.000	0.000
201	A	308	ALA	0	0.024	0.016	48.664	0.000	0.000	0.000	0.000	0.000	0.000
202	A	309	PHE	0	-0.019	-0.013	48.423	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	310	CYS	0	-0.033	-0.012	45.427	0.000	0.000	0.000	0.000	0.000	0.000
204	A	311	GLY	0	0.054	0.029	43.942	0.000	0.000	0.000	0.000	0.000	0.000
205	A	312	ILE	0	-0.011	-0.015	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	313	VAL	0	-0.016	-0.002	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	314	LEU	0	0.028	0.005	39.517	0.000	0.000	0.000	0.000	0.000	0.000
208	A	315	HIS	0	0.017	0.022	38.445	0.000	0.000	0.000	0.000	0.000	0.000
209	A	316	ASN	0	-0.010	-0.013	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.024	0.015	35.648	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	318	GLN	0	0.044	0.035	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	319	LEU	0	-0.025	-0.014	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	320	TYR	0	0.001	0.010	30.321	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	321	GLU	-1	-0.783	-0.891	29.397	0.000	0.000	0.000	0.000	0.000	0.000
215	A	322	THR	0	-0.002	-0.007	28.272	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	323	SER	0	-0.060	-0.027	28.260	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	324	LEU	0	-0.008	-0.010	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	325	LEU	0	0.005	0.016	23.902	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	326	GLU	-1	-0.789	-0.879	23.515	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	327	ASN	0	-0.018	0.002	22.387	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	328	LYS	1	0.921	0.949	18.558	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	329	ARG	1	0.907	0.945	18.712	0.045	0.045	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.009	-0.005	18.813	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	331	GLN	0	-0.015	-0.016	16.713	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	332	VAL	0	0.031	0.022	14.088	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	333	LEU	0	0.016	0.002	13.598	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	334	LEU	0	-0.021	0.007	14.601	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	335	ASP	-1	-0.817	-0.886	9.937	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	336	LEU	0	-0.027	-0.020	9.609	-0.133	-0.133	0.000	0.000	0.000	0.000
230	A	337	ALA	0	-0.014	-0.006	11.044	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	338	SER	0	-0.040	-0.036	9.517	0.002	0.002	0.000	0.000	0.000	0.000
232	A	339	LEU	0	-0.005	-0.005	4.756	-0.169	-0.102	-0.001	-0.010	-0.055	0.000
233	A	340	ILE	0	-0.047	-0.027	7.682	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	341	PHE	0	-0.047	-0.032	10.441	0.066	0.066	0.000	0.000	0.000	0.000
235	A	342	GLU	-1	-0.902	-0.917	4.724	-1.949	-1.868	-0.001	-0.005	-0.075	0.000
236	A	343	GLU	-1	-0.877	-0.932	6.530	-0.375	-0.375	0.000	0.000	0.000	0.000
237	A	344	GLN	0	-0.024	-0.004	10.307	0.069	0.069	0.000	0.000	0.000	0.000
238	A	345	GLN	0	-0.008	-0.028	11.925	0.025	0.025	0.000	0.000	0.000	0.000
239	A	346	SER	0	-0.028	-0.023	13.496	0.027	0.027	0.000	0.000	0.000	0.000
240	A	347	LEU	0	0.035	0.009	13.407	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	348	GLH	0	-0.002	-0.012	13.418	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	349	VAL	0	0.009	0.016	8.151	0.002	0.002	0.000	0.000	0.000	0.000
243	A	350	ILE	0	0.024	0.016	9.458	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	351	LEU	0	-0.011	-0.019	11.351	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	352	LYS	1	0.815	0.909	6.826	0.019	0.019	0.000	0.000	0.000	0.000
246	A	353	LYS	1	0.824	0.890	4.811	0.894	0.894	0.000	0.000	0.000	0.000
247	A	354	ILE	0	0.007	0.009	8.887	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	355	ALA	0	-0.001	-0.011	12.562	0.019	0.019	0.000	0.000	0.000	0.000
249	A	356	ALA	0	0.112	0.045	9.538	0.021	0.021	0.000	0.000	0.000	0.000
250	A	357	THR	0	-0.070	-0.027	10.174	0.003	0.003	0.000	0.000	0.000	0.000
251	A	358	ILE	0	0.006	-0.015	12.054	0.042	0.042	0.000	0.000	0.000	0.000
252	A	359	ILE	0	-0.014	-0.012	14.136	0.021	0.021	0.000	0.000	0.000	0.000
253	A	360	SER	0	-0.041	-0.025	11.660	0.026	0.026	0.000	0.000	0.000	0.000
254	A	361	PHE	0	-0.046	-0.032	10.913	0.022	0.022	0.000	0.000	0.000	0.000
255	A	362	MET	0	-0.045	0.006	16.222	0.008	0.008	0.000	0.000	0.000	0.000
256	A	363	GLN	0	-0.028	-0.008	18.255	0.013	0.013	0.000	0.000	0.000	0.000
257	A	364	VAL	0	-0.004	-0.002	18.967	0.007	0.007	0.000	0.000	0.000	0.000
258	A	365	GLN	0	0.031	0.000	19.348	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.849	0.915	19.641	0.027	0.027	0.000	0.000	0.000	0.000
260	A	367	CYS	0	-0.013	0.020	17.170	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	368	THR	0	-0.061	-0.039	19.141	0.009	0.009	0.000	0.000	0.000	0.000
262	A	369	ILE	0	0.032	0.015	16.447	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	370	PHE	0	-0.003	0.003	20.295	0.004	0.004	0.000	0.000	0.000	0.000
264	A	371	ILE	0	-0.003	0.001	19.540	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	372	VAL	0	-0.022	-0.013	23.379	0.007	0.007	0.000	0.000	0.000	0.000
266	A	373	ASP	-1	-0.865	-0.934	26.132	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	374	GLU	-1	-0.805	-0.876	24.228	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	375	ASP	-1	-0.951	-0.959	28.698	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	376	CYS	0	-0.063	-0.034	32.160	0.003	0.003	0.000	0.000	0.000	0.000
270	A	377	SER	0	0.008	0.010	31.247	0.000	0.000	0.000	0.000	0.000	0.000
271	A	378	ASP	-1	-0.953	-0.986	32.300	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	379	SER	0	-0.049	-0.032	31.821	0.001	0.001	0.000	0.000	0.000	0.000
273	A	380	PHE	0	-0.036	-0.051	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	381	SER	0	0.042	0.039	24.815	0.002	0.002	0.000	0.000	0.000	0.000
275	A	382	SER	0	-0.038	-0.017	21.710	0.000	0.000	0.000	0.000	0.000	0.000
276	A	383	VAL	0	-0.036	-0.030	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	384	PHE	0	0.020	0.025	12.994	0.002	0.002	0.000	0.000	0.000	0.000
278	A	385	HIS	0	-0.025	-0.032	18.013	0.002	0.002	0.000	0.000	0.000	0.000
279	A	386	MET	0	-0.019	0.013	11.056	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	387	GLU	-1	-0.810	-0.890	16.549	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	388	CYS	0	-0.013	-0.016	16.128	0.000	0.000	0.000	0.000	0.000	0.000
282	A	389	GLU	-1	-0.952	-0.956	16.107	0.009	0.009	0.000	0.000	0.000	0.000
283	A	390	GLU	-1	-0.928	-0.962	10.221	-0.058	-0.058	0.000	0.000	0.000	0.000
284	A	391	LEU	0	-0.035	-0.011	13.496	0.015	0.015	0.000	0.000	0.000	0.000
285	A	392	GLU	-1	-0.839	-0.911	9.959	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	393	LYS	1	0.858	0.920	14.401	0.035	0.035	0.000	0.000	0.000	0.000
287	A	394	SER	0	0.010	0.014	17.274	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	407	ILE	0	0.038	0.006	27.284	0.000	0.000	0.000	0.000	0.000	0.000
289	A	408	ASN	0	0.010	0.007	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	409	TYR	0	0.043	0.009	27.589	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	410	MET	0	-0.040	-0.001	30.453	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	411	TYR	0	0.043	0.010	29.556	0.000	0.000	0.000	0.000	0.000	0.000
293	A	412	ALA	0	0.069	0.034	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	413	GLN	0	0.023	0.022	29.108	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	414	TYR	0	0.036	0.011	32.403	0.001	0.001	0.000	0.000	0.000	0.000
296	A	415	VAL	0	0.010	0.002	27.819	0.000	0.000	0.000	0.000	0.000	0.000
297	A	416	LYS	1	0.827	0.914	29.748	0.044	0.044	0.000	0.000	0.000	0.000
298	A	417	ASN	0	-0.037	-0.013	30.950	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	418	THR	0	0.010	0.000	34.305	0.001	0.001	0.000	0.000	0.000	0.000
300	A	419	MET	0	-0.060	-0.011	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	420	GLU	-1	-0.885	-0.933	31.633	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	421	PRO	0	-0.023	-0.034	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	422	LEU	0	-0.034	-0.005	29.175	0.005	0.005	0.000	0.000	0.000	0.000
304	A	423	ASN	0	-0.023	-0.018	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	424	ILE	0	-0.026	-0.016	30.895	0.003	0.003	0.000	0.000	0.000	0.000
306	A	425	PRO	0	0.056	0.023	31.917	0.000	0.000	0.000	0.000	0.000	0.000
307	A	426	ASP	-1	-0.749	-0.862	33.211	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	427	VAL	0	0.006	0.005	32.631	0.001	0.001	0.000	0.000	0.000	0.000
309	A	428	SER	0	-0.068	-0.040	34.985	0.001	0.001	0.000	0.000	0.000	0.000
310	A	429	LYS	1	0.843	0.897	37.957	0.015	0.015	0.000	0.000	0.000	0.000
311	A	430	ASP	-1	-0.744	-0.839	37.145	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	431	LYS	1	0.824	0.883	39.296	0.018	0.018	0.000	0.000	0.000	0.000
313	A	432	ARG	1	0.854	0.924	35.185	0.031	0.031	0.000	0.000	0.000	0.000
314	A	433	PHE	0	0.007	0.004	34.611	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	434	PRO	0	-0.012	0.001	38.540	0.001	0.001	0.000	0.000	0.000	0.000
316	A	435	TRP	0	0.019	0.013	34.929	0.000	0.000	0.000	0.000	0.000	0.000
317	A	446	GLN	0	0.029	0.008	27.254	0.001	0.001	0.000	0.000	0.000	0.000
318	A	447	CYS	0	-0.032	-0.022	29.324	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	448	ILE	0	0.024	0.018	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	449	ARG	1	0.826	0.922	29.605	0.020	0.020	0.000	0.000	0.000	0.000
321	A	450	SER	0	-0.003	-0.004	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	451	LEU	0	-0.006	-0.006	27.409	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	452	LEU	0	0.027	0.021	24.901	0.002	0.002	0.000	0.000	0.000	0.000
324	A	453	CYS	0	-0.049	-0.005	25.160	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	454	THR	0	0.032	-0.004	24.017	0.003	0.003	0.000	0.000	0.000	0.000
326	A	455	PRO	0	-0.021	0.012	24.632	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	456	ILE	0	0.002	0.012	19.631	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	457	LYS	1	0.867	0.924	23.591	0.068	0.068	0.000	0.000	0.000	0.000
329	A	458	ASN	0	0.058	0.027	24.033	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	459	GLY	0	0.039	0.008	25.119	0.002	0.002	0.000	0.000	0.000	0.000
331	A	460	LYS	1	0.900	0.952	25.730	0.067	0.067	0.000	0.000	0.000	0.000
332	A	461	LYS	1	0.981	1.008	26.329	0.080	0.080	0.000	0.000	0.000	0.000
333	A	462	ASN	0	-0.026	-0.029	29.490	0.001	0.001	0.000	0.000	0.000	0.000
334	A	463	LYS	1	0.977	0.996	30.043	0.057	0.057	0.000	0.000	0.000	0.000
335	A	464	VAL	0	-0.007	-0.010	27.163	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	465	ILE	0	0.002	0.004	22.283	0.004	0.004	0.000	0.000	0.000	0.000
337	A	466	GLY	0	0.047	0.023	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	467	VAL	0	-0.070	-0.023	23.498	0.003	0.003	0.000	0.000	0.000	0.000
339	A	468	CYS	0	0.018	0.032	19.921	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	469	GLN	0	0.013	-0.015	21.746	0.009	0.009	0.000	0.000	0.000	0.000
341	A	470	LEU	0	0.026	0.017	20.592	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	471	VAL	0	-0.010	-0.026	22.765	0.007	0.007	0.000	0.000	0.000	0.000
343	A	472	ASN	0	0.025	-0.016	23.504	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	473	LYS	1	0.870	0.933	22.773	0.046	0.046	0.000	0.000	0.000	0.000
345	A	474	MET	0	-0.019	-0.005	20.796	0.008	0.008	0.000	0.000	0.000	0.000
346	A	475	GLU	-1	-0.813	-0.862	24.919	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	476	GLU	-1	-0.738	-0.868	21.292	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	477	ASN	0	-0.036	-0.028	21.208	0.001	0.001	0.000	0.000	0.000	0.000
349	A	478	THR	0	0.010	-0.001	24.071	0.003	0.003	0.000	0.000	0.000	0.000
350	A	479	GLY	0	0.002	0.005	25.000	0.002	0.002	0.000	0.000	0.000	0.000
351	A	480	LYS	1	0.791	0.880	25.983	0.002	0.002	0.000	0.000	0.000	0.000
352	A	481	VAL	0	-0.012	0.003	26.977	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	482	LYS	1	0.877	0.938	27.527	0.022	0.022	0.000	0.000	0.000	0.000
354	A	483	PRO	0	-0.024	-0.012	29.139	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	484	PHE	0	0.041	0.023	23.376	0.000	0.000	0.000	0.000	0.000	0.000
356	A	485	ASN	0	0.041	0.027	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	486	ARG	1	0.976	0.979	28.253	0.025	0.025	0.000	0.000	0.000	0.000
358	A	487	ASN	0	-0.012	-0.023	25.683	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	488	ASP	-1	-0.796	-0.889	23.376	-0.061	-0.061	0.000	0.000	0.000	0.000
360	A	489	GLU	-1	-0.874	-0.936	23.925	-0.052	-0.052	0.000	0.000	0.000	0.000
361	A	490	GLN	0	-0.056	-0.036	25.682	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	491	PHE	0	0.004	0.003	16.355	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	492	LEU	0	0.020	0.006	20.181	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	493	GLU	-1	-0.853	-0.918	21.892	-0.071	-0.071	0.000	0.000	0.000	0.000
365	A	494	ALA	0	-0.004	-0.004	21.249	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	495	PHE	0	0.061	0.018	13.175	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	496	VAL	0	0.008	-0.012	18.230	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	497	ILE	0	-0.026	0.002	20.423	0.002	0.002	0.000	0.000	0.000	0.000
369	A	498	PHE	0	0.024	0.010	16.075	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	499	CYS	0	-0.022	-0.003	16.247	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	500	GLY	0	0.012	0.002	17.262	0.001	0.001	0.000	0.000	0.000	0.000
372	A	501	LEU	0	-0.037	-0.021	19.124	0.005	0.005	0.000	0.000	0.000	0.000
373	A	502	GLY	0	0.059	0.041	15.665	0.002	0.002	0.000	0.000	0.000	0.000
374	A	503	ILE	0	0.004	0.010	16.566	0.002	0.002	0.000	0.000	0.000	0.000
375	A	504	GLN	0	0.031	0.022	17.965	0.018	0.018	0.000	0.000	0.000	0.000
376	A	505	ASN	0	-0.062	-0.045	18.216	0.021	0.021	0.000	0.000	0.000	0.000
377	A	506	THR	0	0.011	0.003	15.023	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	507	GLN	0	-0.047	-0.041	17.555	0.005	0.005	0.000	0.000	0.000	0.000
379	A	508	MET	0	-0.029	-0.016	20.901	0.012	0.012	0.000	0.000	0.000	0.000
380	A	509	TYR	0	-0.029	-0.018	18.271	0.003	0.003	0.000	0.000	0.000	0.000
381	A	510	GLU	-1	-0.765	-0.889	17.638	-0.101	-0.101	0.000	0.000	0.000	0.000
382	A	511	ALA	0	-0.049	-0.007	21.042	0.011	0.011	0.000	0.000	0.000	0.000
383	A	512	VAL	0	-0.010	-0.011	23.517	0.008	0.008	0.000	0.000	0.000	0.000
384	A	513	GLU	-1	-0.853	-0.907	20.656	-0.078	-0.078	0.000	0.000	0.000	0.000
385	A	514	ARG	1	0.817	0.876	23.317	0.081	0.081	0.000	0.000	0.000	0.000
386	A	515	ALA	0	-0.050	-0.026	26.278	0.006	0.006	0.000	0.000	0.000	0.000
387	A	516	MET	0	-0.003	0.002	24.336	0.006	0.006	0.000	0.000	0.000	0.000
388	A	517	ALA	0	0.036	0.020	26.541	0.005	0.005	0.000	0.000	0.000	0.000
389	A	518	LYS	1	0.925	0.980	28.526	0.045	0.045	0.000	0.000	0.000	0.000
390	A	519	ARG	1	0.810	0.904	31.423	0.039	0.039	0.000	0.000	0.000	0.000
391	A	520	ASN	0	0.004	0.004	29.244	0.005	0.005	0.000	0.000	0.000	0.000

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