FMO DATABASE

FMODB ID: QNNYY

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	OptH
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	-6206671.789849
FMO2-HF: Nuclear repulsion	6048389.66172
FMO2-HF: Total energy	-158282.128129
FMO2-MP2: Total energy	-158733.324494

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.
-1.477	-2.928	9.811	-2.839	-5.52	0.005

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 : 0.046 / q_NPA : 0.007

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	-0.951	1.795	1.997	0.617	9.780	-3.303	-5.096	0.004
4	A	93	HIS	0	0.011	-0.001	3.235	-0.879	-0.950	0.031	0.464	-0.424	0.001
5	A	94	MET	0	0.028	0.023	5.863	-0.469	-0.469	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.060	0.044	6.785	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	96	SER	0	-0.098	-0.046	7.641	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	97	MET	0	-0.030	-0.019	9.483	-0.146	-0.146	0.000	0.000	0.000	0.000
9	A	98	THR	0	0.032	0.012	11.139	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	99	ARG	1	0.939	0.972	11.295	-0.520	-0.520	0.000	0.000	0.000	0.000
11	A	100	LYS	1	0.839	0.933	13.164	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	101	ILE	0	-0.013	-0.003	15.712	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	102	SER	0	0.093	0.051	17.636	0.010	0.010	0.000	0.000	0.000	0.000
14	A	103	ALA	0	0.021	0.013	19.815	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.012	0.001	21.265	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.934	-0.973	23.618	0.095	0.095	0.000	0.000	0.000	0.000
17	A	106	PHE	0	-0.108	-0.057	20.628	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	107	ASP	-1	-0.859	-0.888	25.171	0.040	0.040	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.956	0.985	27.835	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.014	-0.006	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	110	LEU	0	-0.024	0.004	26.331	0.002	0.002	0.000	0.000	0.000	0.000
22	A	111	ARG	1	0.925	0.957	30.455	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	112	PRO	0	-0.020	-0.010	29.012	0.002	0.002	0.000	0.000	0.000	0.000
24	A	113	ILE	0	-0.011	0.001	22.756	0.000	0.000	0.000	0.000	0.000	0.000
25	A	114	VAL	0	-0.011	0.000	25.578	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	115	VAL	0	0.038	0.003	28.219	0.004	0.004	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.874	0.969	31.695	0.012	0.012	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.850	-0.923	34.305	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	118	SER	0	-0.029	-0.013	36.956	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.931	-0.965	39.369	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	120	GLY	0	-0.084	-0.063	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	121	THR	0	-0.018	-0.009	33.614	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.008	-0.021	27.856	0.002	0.002	0.000	0.000	0.000	0.000
34	A	123	SER	0	-0.031	-0.012	28.375	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	124	PHE	0	0.052	0.013	22.313	0.002	0.002	0.000	0.000	0.000	0.000
36	A	125	LEU	0	-0.025	0.008	26.948	0.005	0.005	0.000	0.000	0.000	0.000
37	A	126	SER	0	-0.027	-0.029	29.543	0.000	0.000	0.000	0.000	0.000	0.000
38	A	127	ASP	-1	-0.943	-0.952	32.523	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	146	GLY	0	-0.025	-0.020	64.067	0.000	0.000	0.000	0.000	0.000	0.000
40	A	147	ASP	-1	-0.878	-0.959	62.302	0.016	0.016	0.000	0.000	0.000	0.000
41	A	148	GLN	0	0.076	0.052	56.967	0.000	0.000	0.000	0.000	0.000	0.000
42	A	149	SER	0	-0.034	-0.030	58.517	0.001	0.001	0.000	0.000	0.000	0.000
43	A	150	SER	0	-0.001	0.012	58.040	0.000	0.000	0.000	0.000	0.000	0.000
44	A	151	ARG	1	1.022	1.020	52.412	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	152	LEU	0	-0.026	-0.025	52.995	0.001	0.001	0.000	0.000	0.000	0.000
46	A	153	LEU	0	-0.001	-0.002	52.893	0.001	0.001	0.000	0.000	0.000	0.000
47	A	154	GLU	-1	-0.916	-0.963	51.971	0.022	0.022	0.000	0.000	0.000	0.000
48	A	155	LEU	0	-0.038	-0.003	49.770	0.001	0.001	0.000	0.000	0.000	0.000
49	A	156	VAL	0	0.034	0.011	48.269	0.001	0.001	0.000	0.000	0.000	0.000
50	A	157	LYS	1	0.921	0.957	47.496	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	158	ASP	-1	-0.862	-0.923	44.876	0.033	0.033	0.000	0.000	0.000	0.000
52	A	159	ILE	0	-0.004	-0.013	43.477	0.002	0.002	0.000	0.000	0.000	0.000
53	A	160	SER	0	-0.024	-0.025	42.450	0.001	0.001	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.085	-0.027	40.724	0.001	0.001	0.000	0.000	0.000	0.000
55	A	162	HIS	0	-0.031	-0.005	37.714	0.001	0.001	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.007	-0.004	34.900	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	164	ASP	-1	-0.830	-0.907	31.758	0.064	0.064	0.000	0.000	0.000	0.000
58	A	165	VAL	0	0.052	0.023	33.538	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	166	THR	0	0.018	0.010	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	167	ALA	0	-0.019	-0.014	34.588	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	168	LEU	0	-0.047	-0.003	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	169	CYS	0	-0.024	-0.021	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	170	HIS	0	0.016	0.004	35.477	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	171	LYS	1	0.819	0.915	40.093	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	172	ILE	0	0.043	0.007	42.265	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	173	PHE	0	0.006	0.011	42.976	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	174	LEU	0	0.003	0.003	44.376	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	175	HIS	0	0.007	0.000	46.233	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	176	ILE	0	-0.020	-0.007	47.513	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	177	HIS	1	0.851	0.935	47.072	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	178	GLY	0	-0.052	-0.011	51.469	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	179	LEU	0	-0.058	-0.012	52.376	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	180	ILE	0	0.009	0.010	54.941	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	181	SER	0	-0.014	-0.013	56.169	0.001	0.001	0.000	0.000	0.000	0.000
75	A	182	ALA	0	-0.050	-0.033	55.049	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	183	ASP	-1	-0.900	-0.907	55.209	0.025	0.025	0.000	0.000	0.000	0.000
77	A	184	ARG	1	0.932	1.013	50.269	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	185	TYR	0	-0.054	-0.050	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	186	SER	0	-0.005	-0.010	45.189	0.001	0.001	0.000	0.000	0.000	0.000
80	A	187	LEU	0	-0.019	-0.007	41.319	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.014	-0.017	41.643	0.002	0.002	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.016	0.007	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	190	VAL	0	-0.057	-0.021	38.852	0.001	0.001	0.000	0.000	0.000	0.000
84	A	191	CYS	0	-0.036	-0.008	34.604	0.003	0.003	0.000	0.000	0.000	0.000
85	A	192	GLU	-1	-0.869	-0.935	35.026	0.023	0.023	0.000	0.000	0.000	0.000
86	A	193	ASP	-1	-0.766	-0.877	31.635	0.037	0.037	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.075	-0.082	29.381	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	195	SER	0	-0.119	-0.068	31.430	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.132	-0.085	34.095	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	197	ASP	-1	-0.937	-0.940	36.131	0.025	0.025	0.000	0.000	0.000	0.000
91	A	198	LYS	1	0.935	0.960	36.779	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	199	PHE	0	-0.051	-0.038	33.441	0.000	0.000	0.000	0.000	0.000	0.000
93	A	200	LEU	0	-0.006	0.008	38.855	0.001	0.001	0.000	0.000	0.000	0.000
94	A	201	ILE	0	0.028	0.000	34.623	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	SER	0	0.006	-0.007	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	203	ARG	1	0.976	0.983	31.092	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	204	LEU	0	-0.015	0.006	38.248	0.001	0.001	0.000	0.000	0.000	0.000
98	A	205	PHE	0	-0.011	-0.009	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	206	ASP	-1	-0.717	-0.851	44.099	0.033	0.033	0.000	0.000	0.000	0.000
100	A	207	VAL	0	-0.034	-0.016	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	208	ALA	0	-0.017	-0.055	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	209	GLU	-1	-0.978	-0.985	48.593	0.031	0.031	0.000	0.000	0.000	0.000
103	A	210	GLY	0	0.072	0.044	48.154	0.001	0.001	0.000	0.000	0.000	0.000
104	A	211	SER	0	-0.107	-0.056	46.266	0.000	0.000	0.000	0.000	0.000	0.000
105	A	212	THR	0	-0.008	0.002	41.574	0.001	0.001	0.000	0.000	0.000	0.000
106	A	213	LEU	0	-0.010	-0.012	35.645	0.000	0.000	0.000	0.000	0.000	0.000
107	A	214	GLU	-1	-0.895	-0.941	35.559	0.058	0.058	0.000	0.000	0.000	0.000
108	A	215	GLU	-1	-0.918	-0.983	38.548	0.045	0.045	0.000	0.000	0.000	0.000
109	A	216	VAL	0	-0.014	-0.015	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	217	SER	0	-0.039	0.008	35.652	0.003	0.003	0.000	0.000	0.000	0.000
111	A	218	ASN	0	-0.039	-0.034	30.917	0.003	0.003	0.000	0.000	0.000	0.000
112	A	219	ASN	0	-0.005	-0.003	33.232	0.003	0.003	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.053	-0.025	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	221	ILE	0	0.007	0.029	36.801	0.000	0.000	0.000	0.000	0.000	0.000
115	A	222	ARG	1	0.882	0.919	34.315	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	223	LEU	0	-0.021	0.011	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	224	GLU	-1	-0.800	-0.904	39.350	0.035	0.035	0.000	0.000	0.000	0.000
118	A	225	TRP	0	0.024	0.007	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	226	ASN	0	0.023	0.005	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	227	LYS	1	0.905	0.958	45.334	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.092	0.063	47.024	0.001	0.001	0.000	0.000	0.000	0.000
122	A	229	ILE	0	0.046	0.002	49.318	0.000	0.000	0.000	0.000	0.000	0.000
123	A	230	VAL	0	0.037	0.014	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	231	GLY	0	0.011	0.010	46.121	0.000	0.000	0.000	0.000	0.000	0.000
125	A	232	HIS	0	-0.084	-0.053	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.054	0.018	49.944	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	234	ALA	0	0.003	0.009	45.743	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	235	ALA	0	-0.068	-0.029	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	236	LEU	0	-0.049	-0.011	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	237	GLY	0	-0.016	-0.011	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	238	GLU	-1	-0.932	-0.974	51.722	0.015	0.015	0.000	0.000	0.000	0.000
132	A	239	PRO	0	-0.011	-0.008	54.154	0.001	0.001	0.000	0.000	0.000	0.000
133	A	240	LEU	0	-0.006	-0.004	54.661	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	241	ASN	0	-0.024	-0.016	56.608	0.001	0.001	0.000	0.000	0.000	0.000
135	A	242	ILE	0	0.006	0.017	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.939	0.931	60.314	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.859	-0.934	61.610	0.018	0.018	0.000	0.000	0.000	0.000
138	A	245	ALA	0	-0.011	-0.005	56.395	0.000	0.000	0.000	0.000	0.000	0.000
139	A	246	TYR	0	-0.086	-0.052	57.076	0.000	0.000	0.000	0.000	0.000	0.000
140	A	247	GLU	-1	-0.957	-0.971	60.048	0.015	0.015	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.920	-0.969	56.720	0.018	0.018	0.000	0.000	0.000	0.000
142	A	249	PRO	0	-0.008	-0.007	57.631	0.001	0.001	0.000	0.000	0.000	0.000
143	A	250	ARG	1	0.884	0.947	52.194	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	251	PHE	0	-0.027	-0.012	52.365	0.001	0.001	0.000	0.000	0.000	0.000
145	A	252	ASN	0	0.029	0.013	48.239	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	253	ALA	0	0.014	0.010	51.756	0.001	0.001	0.000	0.000	0.000	0.000
147	A	254	GLU	-1	-0.928	-0.951	49.072	0.028	0.028	0.000	0.000	0.000	0.000
148	A	255	VAL	0	0.000	-0.006	47.511	0.000	0.000	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.685	-0.842	49.819	0.024	0.024	0.000	0.000	0.000	0.000
150	A	257	GLN	0	-0.036	-0.025	53.318	0.000	0.000	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.058	-0.031	48.006	0.000	0.000	0.000	0.000	0.000	0.000
152	A	259	THR	0	-0.081	-0.039	48.881	0.001	0.001	0.000	0.000	0.000	0.000
153	A	260	GLY	0	-0.015	0.008	51.788	0.000	0.000	0.000	0.000	0.000	0.000
154	A	261	TYR	0	-0.121	-0.061	53.211	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	262	LYS	1	0.911	0.964	55.182	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	263	THR	0	-0.022	-0.029	54.423	0.000	0.000	0.000	0.000	0.000	0.000
157	A	264	GLN	0	-0.051	-0.030	56.832	0.000	0.000	0.000	0.000	0.000	0.000
158	A	265	SER	0	0.037	0.031	59.461	0.000	0.000	0.000	0.000	0.000	0.000
159	A	266	ILE	0	0.015	-0.001	53.634	0.001	0.001	0.000	0.000	0.000	0.000
160	A	267	LEU	0	-0.008	0.020	55.380	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	268	CYS	0	-0.019	0.004	51.036	0.002	0.002	0.000	0.000	0.000	0.000
162	A	269	MET	0	-0.052	-0.026	51.470	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	270	PRO	0	0.027	0.031	48.853	0.001	0.001	0.000	0.000	0.000	0.000
164	A	271	ILE	0	-0.034	0.005	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.929	0.959	46.378	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	273	ASN	0	0.009	0.026	43.061	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	274	HIS	0	0.043	0.004	44.284	0.000	0.000	0.000	0.000	0.000	0.000
168	A	275	ARG	1	0.858	0.929	44.524	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	276	GLU	-1	-0.944	-0.971	48.535	0.014	0.014	0.000	0.000	0.000	0.000
170	A	277	GLU	-1	-0.911	-0.945	43.907	0.019	0.019	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.051	-0.019	44.972	0.001	0.001	0.000	0.000	0.000	0.000
172	A	279	VAL	0	0.010	-0.011	41.315	0.001	0.001	0.000	0.000	0.000	0.000
173	A	280	GLY	0	0.023	-0.006	41.391	0.003	0.003	0.000	0.000	0.000	0.000
174	A	281	VAL	0	-0.034	-0.009	43.584	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.034	0.032	45.687	0.002	0.002	0.000	0.000	0.000	0.000
176	A	283	GLN	0	-0.009	-0.019	48.123	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	284	ALA	0	0.001	0.006	50.448	0.001	0.001	0.000	0.000	0.000	0.000
178	A	285	ILE	0	0.038	0.013	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	286	ASN	0	0.003	-0.022	54.631	0.000	0.000	0.000	0.000	0.000	0.000
180	A	287	LYS	1	0.846	0.934	58.088	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	288	LYS	1	0.990	0.993	56.708	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	289	SER	0	-0.020	-0.019	61.151	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	290	GLY	0	0.003	0.025	64.922	0.000	0.000	0.000	0.000	0.000	0.000
184	A	291	ASN	0	-0.045	-0.031	68.017	0.000	0.000	0.000	0.000	0.000	0.000
185	A	292	GLY	0	-0.015	0.005	66.657	0.000	0.000	0.000	0.000	0.000	0.000
186	A	293	GLY	0	-0.003	-0.005	66.131	0.000	0.000	0.000	0.000	0.000	0.000
187	A	294	THR	0	0.041	0.005	62.970	0.000	0.000	0.000	0.000	0.000	0.000
188	A	295	PHE	0	-0.028	-0.007	56.948	0.000	0.000	0.000	0.000	0.000	0.000
189	A	296	THR	0	-0.120	-0.082	62.026	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	297	GLU	-1	-0.803	-0.917	62.309	0.013	0.013	0.000	0.000	0.000	0.000
191	A	298	LYS	1	0.914	0.944	62.700	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.678	-0.815	59.502	0.018	0.018	0.000	0.000	0.000	0.000
193	A	300	GLU	-1	-0.932	-0.970	58.391	0.017	0.017	0.000	0.000	0.000	0.000
194	A	301	LYS	1	0.931	0.963	57.741	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	302	ASP	-1	-0.929	-0.970	57.805	0.017	0.017	0.000	0.000	0.000	0.000
196	A	303	PHE	0	-0.014	-0.010	51.057	0.001	0.001	0.000	0.000	0.000	0.000
197	A	304	ALA	0	0.049	0.012	53.081	0.001	0.001	0.000	0.000	0.000	0.000
198	A	305	ALA	0	-0.028	-0.009	53.568	0.000	0.000	0.000	0.000	0.000	0.000
199	A	306	TYR	0	-0.001	-0.022	47.189	0.000	0.000	0.000	0.000	0.000	0.000
200	A	307	LEU	0	0.023	0.006	48.420	0.001	0.001	0.000	0.000	0.000	0.000
201	A	308	ALA	0	0.030	0.022	48.729	0.001	0.001	0.000	0.000	0.000	0.000
202	A	309	PHE	0	-0.017	-0.013	48.677	0.000	0.000	0.000	0.000	0.000	0.000
203	A	310	CYS	0	-0.029	0.001	45.404	0.001	0.001	0.000	0.000	0.000	0.000
204	A	311	GLY	0	0.060	0.015	44.143	0.002	0.002	0.000	0.000	0.000	0.000
205	A	312	ILE	0	-0.018	-0.012	43.955	0.000	0.000	0.000	0.000	0.000	0.000
206	A	313	VAL	0	-0.033	-0.016	41.146	0.001	0.001	0.000	0.000	0.000	0.000
207	A	314	LEU	0	0.052	0.011	39.095	0.001	0.001	0.000	0.000	0.000	0.000
208	A	315	HIS	0	0.018	0.020	38.838	0.003	0.003	0.000	0.000	0.000	0.000
209	A	316	ASN	0	-0.016	-0.007	38.776	0.000	0.000	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.015	0.003	36.159	0.001	0.001	0.000	0.000	0.000	0.000
211	A	318	GLN	0	-0.013	-0.005	34.623	0.003	0.003	0.000	0.000	0.000	0.000
212	A	319	LEU	0	-0.032	-0.019	33.905	0.001	0.001	0.000	0.000	0.000	0.000
213	A	320	TYR	0	0.013	-0.003	30.732	0.000	0.000	0.000	0.000	0.000	0.000
214	A	321	GLU	-1	-0.830	-0.917	30.152	0.060	0.060	0.000	0.000	0.000	0.000
215	A	322	THR	0	0.001	0.006	28.979	0.005	0.005	0.000	0.000	0.000	0.000
216	A	323	SER	0	-0.034	-0.002	28.766	0.000	0.000	0.000	0.000	0.000	0.000
217	A	324	LEU	0	-0.020	-0.006	26.294	0.001	0.001	0.000	0.000	0.000	0.000
218	A	325	LEU	0	0.028	0.015	24.636	0.004	0.004	0.000	0.000	0.000	0.000
219	A	326	GLU	-1	-0.830	-0.931	24.092	0.027	0.027	0.000	0.000	0.000	0.000
220	A	327	ASN	0	-0.048	-0.031	23.075	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	328	LYS	1	0.900	0.957	18.617	-0.127	-0.127	0.000	0.000	0.000	0.000
222	A	329	ARG	1	0.944	0.972	19.226	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.040	0.010	19.289	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	331	GLN	0	-0.039	-0.019	17.111	0.007	0.007	0.000	0.000	0.000	0.000
225	A	332	VAL	0	0.016	0.015	14.836	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	333	LEU	0	0.016	-0.006	14.440	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	334	LEU	0	-0.040	-0.016	15.384	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	335	ASP	-1	-0.883	-0.941	10.954	0.094	0.094	0.000	0.000	0.000	0.000
229	A	336	LEU	0	-0.053	-0.029	10.595	-0.087	-0.087	0.000	0.000	0.000	0.000
230	A	337	ALA	0	0.004	-0.003	11.706	-0.075	-0.075	0.000	0.000	0.000	0.000
231	A	338	SER	0	0.012	-0.001	9.673	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	339	LEU	0	0.000	-0.002	5.825	-0.104	-0.104	0.000	0.000	0.000	0.000
233	A	340	ILE	0	-0.070	-0.036	8.385	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	341	PHE	0	-0.072	-0.039	10.939	0.030	0.030	0.000	0.000	0.000	0.000
235	A	342	GLU	-1	-0.974	-0.954	5.611	-1.466	-1.466	0.000	0.000	0.000	0.000
236	A	343	GLU	-1	-0.953	-0.996	7.004	-0.753	-0.753	0.000	0.000	0.000	0.000
237	A	344	GLN	0	-0.053	-0.019	10.903	0.062	0.062	0.000	0.000	0.000	0.000
238	A	345	GLN	0	0.029	0.001	13.015	0.050	0.050	0.000	0.000	0.000	0.000
239	A	346	SER	0	0.017	0.013	13.010	0.025	0.025	0.000	0.000	0.000	0.000
240	A	347	LEU	0	0.064	0.028	13.709	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	348	GLH	0	-0.020	-0.028	13.872	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	349	VAL	0	-0.007	-0.003	8.455	0.007	0.007	0.000	0.000	0.000	0.000
243	A	350	ILE	0	0.036	0.013	10.227	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	351	LEU	0	-0.019	-0.006	11.891	0.008	0.008	0.000	0.000	0.000	0.000
245	A	352	LYS	1	0.967	0.996	6.958	0.228	0.228	0.000	0.000	0.000	0.000
246	A	353	LYS	1	0.890	0.955	5.438	1.103	1.103	0.000	0.000	0.000	0.000
247	A	354	ILE	0	0.036	0.016	9.558	0.051	0.051	0.000	0.000	0.000	0.000
248	A	355	ALA	0	0.004	-0.016	13.055	0.033	0.033	0.000	0.000	0.000	0.000
249	A	356	ALA	0	0.083	0.031	8.712	0.028	0.028	0.000	0.000	0.000	0.000
250	A	357	THR	0	-0.028	-0.019	10.386	0.051	0.051	0.000	0.000	0.000	0.000
251	A	358	ILE	0	-0.012	-0.019	11.785	0.039	0.039	0.000	0.000	0.000	0.000
252	A	359	ILE	0	-0.004	-0.008	13.649	0.014	0.014	0.000	0.000	0.000	0.000
253	A	360	SER	0	-0.029	-0.008	11.252	0.037	0.037	0.000	0.000	0.000	0.000
254	A	361	PHE	0	-0.030	-0.030	11.285	0.014	0.014	0.000	0.000	0.000	0.000
255	A	362	MET	0	-0.076	-0.020	15.841	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	363	GLN	0	0.015	0.011	17.432	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	364	VAL	0	-0.022	-0.011	18.341	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	365	GLN	0	0.020	0.004	18.664	0.002	0.002	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.890	0.955	19.191	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	367	CYS	0	0.003	0.020	16.947	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	368	THR	0	-0.033	-0.011	18.601	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	369	ILE	0	0.034	0.019	16.575	0.001	0.001	0.000	0.000	0.000	0.000
263	A	370	PHE	0	-0.039	-0.032	20.615	0.000	0.000	0.000	0.000	0.000	0.000
264	A	371	ILE	0	0.025	0.028	19.753	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	372	VAL	0	-0.058	-0.037	23.774	0.006	0.006	0.000	0.000	0.000	0.000
266	A	373	ASP	-1	-0.935	-0.977	26.692	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	374	GLU	-1	-0.920	-0.966	25.616	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	375	ASP	-1	-0.968	-0.964	29.137	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	376	CYS	0	-0.045	-0.025	32.488	0.004	0.004	0.000	0.000	0.000	0.000
270	A	377	SER	0	-0.008	-0.037	32.079	0.001	0.001	0.000	0.000	0.000	0.000
271	A	378	ASP	-1	-1.031	-0.994	33.108	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	379	SER	0	0.025	0.029	32.199	0.002	0.002	0.000	0.000	0.000	0.000
273	A	380	PHE	0	-0.048	-0.058	26.918	0.000	0.000	0.000	0.000	0.000	0.000
274	A	381	SER	0	0.046	0.041	24.729	0.001	0.001	0.000	0.000	0.000	0.000
275	A	382	SER	0	0.024	0.009	21.672	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	383	VAL	0	-0.025	-0.023	22.288	0.001	0.001	0.000	0.000	0.000	0.000
277	A	384	PHE	0	-0.009	0.006	13.151	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	385	HIS	0	-0.061	-0.051	18.199	0.008	0.008	0.000	0.000	0.000	0.000
279	A	386	MET	0	-0.015	0.013	10.732	0.001	0.001	0.000	0.000	0.000	0.000
280	A	387	GLU	-1	-0.880	-0.958	16.128	0.032	0.032	0.000	0.000	0.000	0.000
281	A	388	CYS	0	0.020	-0.004	15.469	0.004	0.004	0.000	0.000	0.000	0.000
282	A	389	GLU	-1	-1.019	-0.982	15.048	0.103	0.103	0.000	0.000	0.000	0.000
283	A	390	GLU	-1	-0.932	-0.972	10.028	0.199	0.199	0.000	0.000	0.000	0.000
284	A	391	LEU	0	0.004	-0.016	13.176	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	392	GLU	-1	-0.991	-0.980	9.872	0.095	0.095	0.000	0.000	0.000	0.000
286	A	393	LYS	1	0.961	0.996	13.580	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	394	SER	0	0.027	0.026	16.785	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	407	ILE	0	0.048	0.004	26.885	0.001	0.001	0.000	0.000	0.000	0.000
289	A	408	ASN	0	-0.039	-0.027	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	409	TYR	0	0.072	0.048	28.712	0.001	0.001	0.000	0.000	0.000	0.000
291	A	410	MET	0	-0.012	0.010	30.725	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	411	TYR	0	0.041	0.010	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	412	ALA	0	0.062	0.033	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	413	GLN	0	0.018	-0.005	29.480	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	414	TYR	0	-0.013	-0.005	32.795	0.000	0.000	0.000	0.000	0.000	0.000
296	A	415	VAL	0	0.040	0.019	28.716	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	416	LYS	1	0.908	0.964	30.249	0.026	0.026	0.000	0.000	0.000	0.000
298	A	417	ASN	0	-0.027	-0.016	31.706	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	418	THR	0	-0.014	0.012	34.054	0.001	0.001	0.000	0.000	0.000	0.000
300	A	419	MET	0	-0.092	-0.050	31.936	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	420	GLU	-1	-0.989	-1.015	32.398	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	421	PRO	0	-0.005	-0.019	28.949	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	422	LEU	0	-0.009	0.009	29.722	0.001	0.001	0.000	0.000	0.000	0.000
304	A	423	ASN	0	-0.073	-0.064	29.799	0.001	0.001	0.000	0.000	0.000	0.000
305	A	424	ILE	0	-0.026	-0.016	30.893	0.000	0.000	0.000	0.000	0.000	0.000
306	A	425	PRO	0	0.009	-0.007	31.716	0.002	0.002	0.000	0.000	0.000	0.000
307	A	426	ASP	-1	-0.853	-0.954	32.548	0.020	0.020	0.000	0.000	0.000	0.000
308	A	427	VAL	0	-0.001	0.000	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	428	SER	0	-0.053	-0.017	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	429	LYS	1	0.860	0.932	37.320	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	430	ASP	-1	-0.839	-0.932	36.826	0.003	0.003	0.000	0.000	0.000	0.000
312	A	431	LYS	1	0.948	0.966	38.856	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	432	ARG	1	0.887	0.954	35.981	0.000	0.000	0.000	0.000	0.000	0.000
314	A	433	PHE	0	-0.015	-0.007	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	434	PRO	0	-0.021	0.014	38.337	0.001	0.001	0.000	0.000	0.000	0.000
316	A	435	TRP	0	0.030	0.012	34.737	0.000	0.000	0.000	0.000	0.000	0.000
317	A	446	GLN	0	0.038	0.010	27.158	0.003	0.003	0.000	0.000	0.000	0.000
318	A	447	CYS	0	-0.053	-0.038	28.930	0.001	0.001	0.000	0.000	0.000	0.000
319	A	448	ILE	0	0.026	0.004	27.497	0.001	0.001	0.000	0.000	0.000	0.000
320	A	449	ARG	1	0.962	0.996	29.222	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	450	SER	0	0.006	0.031	27.649	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	451	LEU	0	0.015	0.006	27.232	0.001	0.001	0.000	0.000	0.000	0.000
323	A	452	LEU	0	0.050	0.043	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	453	CYS	0	-0.031	0.004	25.288	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	454	THR	0	0.032	0.013	24.545	0.003	0.003	0.000	0.000	0.000	0.000
326	A	455	PRO	0	-0.030	0.011	25.362	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	456	ILE	0	0.019	0.018	20.666	0.000	0.000	0.000	0.000	0.000	0.000
328	A	457	LYS	1	0.913	0.944	24.413	0.033	0.033	0.000	0.000	0.000	0.000
329	A	458	ASN	0	0.086	0.042	24.622	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	459	GLY	0	-0.025	-0.004	25.797	0.003	0.003	0.000	0.000	0.000	0.000
331	A	460	LYS	1	0.952	0.964	26.600	0.054	0.054	0.000	0.000	0.000	0.000
332	A	461	LYS	1	1.007	1.015	28.576	0.032	0.032	0.000	0.000	0.000	0.000
333	A	462	ASN	0	-0.079	-0.051	30.577	0.003	0.003	0.000	0.000	0.000	0.000
334	A	463	LYS	1	1.025	1.010	30.474	0.044	0.044	0.000	0.000	0.000	0.000
335	A	464	VAL	0	-0.023	-0.003	27.945	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	465	ILE	0	0.032	0.020	22.753	0.003	0.003	0.000	0.000	0.000	0.000
337	A	466	GLY	0	0.059	0.024	23.664	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	467	VAL	0	-0.056	-0.020	24.219	0.003	0.003	0.000	0.000	0.000	0.000
339	A	468	CYS	0	-0.026	0.008	20.003	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	469	GLN	0	0.045	0.013	22.180	0.002	0.002	0.000	0.000	0.000	0.000
341	A	470	LEU	0	-0.005	-0.007	20.300	0.001	0.001	0.000	0.000	0.000	0.000
342	A	471	VAL	0	0.008	-0.015	22.296	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	472	ASN	0	-0.012	-0.040	22.901	0.002	0.002	0.000	0.000	0.000	0.000
344	A	473	LYS	1	0.930	0.986	22.359	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	474	MET	0	0.003	0.017	20.338	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	475	GLU	-1	-1.000	-1.009	24.115	0.057	0.057	0.000	0.000	0.000	0.000
347	A	476	GLU	-1	-0.866	-0.956	20.944	0.123	0.123	0.000	0.000	0.000	0.000
348	A	477	ASN	0	-0.020	-0.028	21.273	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	478	THR	0	0.011	0.035	23.554	0.000	0.000	0.000	0.000	0.000	0.000
350	A	479	GLY	0	-0.003	0.001	24.375	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	480	LYS	1	0.943	0.983	25.374	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	481	VAL	0	0.000	0.017	26.640	0.002	0.002	0.000	0.000	0.000	0.000
353	A	482	LYS	1	0.912	0.950	26.306	-0.057	-0.057	0.000	0.000	0.000	0.000
354	A	483	PRO	0	-0.029	-0.024	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	484	PHE	0	0.022	0.015	22.884	0.003	0.003	0.000	0.000	0.000	0.000
356	A	485	ASN	0	0.084	0.052	27.857	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	486	ARG	1	1.001	0.983	28.505	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	487	ASN	0	0.005	0.001	25.861	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	488	ASP	-1	-0.834	-0.921	23.905	0.038	0.038	0.000	0.000	0.000	0.000
360	A	489	GLU	-1	-0.891	-0.929	24.173	0.001	0.001	0.000	0.000	0.000	0.000
361	A	490	GLN	0	0.015	0.012	25.815	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	491	PHE	0	0.021	0.018	16.767	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	492	LEU	0	0.003	-0.005	20.530	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	493	GLU	-1	-0.973	-0.989	22.078	-0.024	-0.024	0.000	0.000	0.000	0.000
365	A	494	ALA	0	0.001	0.001	22.255	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	495	PHE	0	0.024	0.003	13.731	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	496	VAL	0	-0.006	-0.025	18.869	-0.020	-0.020	0.000	0.000	0.000	0.000
368	A	497	ILE	0	-0.020	0.010	20.801	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	498	PHE	0	0.013	0.002	16.955	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	499	CYS	0	-0.023	0.000	16.873	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	500	GLY	0	0.032	0.016	17.912	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	501	LEU	0	-0.033	-0.016	19.603	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	502	GLY	0	0.070	0.061	16.409	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	503	ILE	0	-0.006	0.010	17.230	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	504	GLN	0	0.062	0.017	18.679	0.010	0.010	0.000	0.000	0.000	0.000
376	A	505	ASN	0	-0.085	-0.073	18.995	0.013	0.013	0.000	0.000	0.000	0.000
377	A	506	THR	0	0.011	-0.006	15.685	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	507	GLN	0	-0.016	-0.003	18.278	0.003	0.003	0.000	0.000	0.000	0.000
379	A	508	MET	0	-0.042	-0.015	21.576	0.009	0.009	0.000	0.000	0.000	0.000
380	A	509	TYR	0	-0.005	0.007	18.469	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	510	GLU	-1	-0.841	-0.935	18.437	-0.126	-0.126	0.000	0.000	0.000	0.000
382	A	511	ALA	0	-0.051	-0.031	21.507	0.010	0.010	0.000	0.000	0.000	0.000
383	A	512	VAL	0	-0.019	-0.020	24.058	0.008	0.008	0.000	0.000	0.000	0.000
384	A	513	GLU	-1	-0.860	-0.920	21.018	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	514	ARG	1	1.007	1.004	23.999	0.092	0.092	0.000	0.000	0.000	0.000
386	A	515	ALA	0	-0.162	-0.075	26.653	0.007	0.007	0.000	0.000	0.000	0.000
387	A	516	MET	0	-0.025	-0.020	25.056	0.004	0.004	0.000	0.000	0.000	0.000
388	A	517	ALA	0	0.024	0.017	27.037	0.003	0.003	0.000	0.000	0.000	0.000
389	A	518	LYS	1	0.896	0.953	28.985	0.057	0.057	0.000	0.000	0.000	0.000
390	A	519	ARG	1	0.860	0.936	32.260	0.058	0.058	0.000	0.000	0.000	0.000
391	A	520	ASN	0	0.072	0.050	30.614	0.004	0.004	0.000	0.000	0.000	0.000

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