FMO DATABASE

FMODB ID: 39VVL

Calculation Name: 3EHK-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: E

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6388901.99685
FMO2-HF: Nuclear repulsion	6238289.56548
FMO2-HF: Total energy	-150612.431369
FMO2-MP2: Total energy	-151059.533447

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(E:10:ASN)

Summations of interaction energy for fragment #1(E:10:ASN)

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.
-4.349	-0.822	0.041	-1.595	-1.971	0.004

Interaction energy analysis for fragmet #1(E:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.036

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	E	12	CYS	0	-0.058	-0.013	3.684	-3.381	-0.685	0.027	-1.400	-1.322	0.004
4	E	13	GLN	0	-0.054	-0.002	3.285	-0.898	-0.163	0.015	-0.191	-0.559	0.000
5	E	14	LEU	0	-0.033	-0.005	5.073	0.050	0.146	-0.001	-0.004	-0.090	0.000
6	E	15	ASN	0	0.013	-0.019	7.683	-0.051	-0.051	0.000	0.000	0.000	0.000
7	E	16	GLN	0	-0.023	-0.005	10.360	0.054	0.054	0.000	0.000	0.000	0.000
8	E	17	LEU	0	-0.004	0.008	12.960	0.045	0.045	0.000	0.000	0.000	0.000
9	E	18	GLN	0	-0.009	-0.017	15.519	0.006	0.006	0.000	0.000	0.000	0.000
10	E	19	ALA	0	-0.050	-0.017	19.014	0.052	0.052	0.000	0.000	0.000	0.000
11	E	20	ARG	1	0.747	0.849	16.535	-0.324	-0.324	0.000	0.000	0.000	0.000
12	E	21	GLU	-1	-0.744	-0.873	23.098	0.189	0.189	0.000	0.000	0.000	0.000
13	E	22	PRO	0	-0.042	-0.027	23.832	0.012	0.012	0.000	0.000	0.000	0.000
14	E	23	ASP	-1	-0.848	-0.920	20.745	0.310	0.310	0.000	0.000	0.000	0.000
15	E	24	ASN	0	-0.056	-0.023	22.059	-0.028	-0.028	0.000	0.000	0.000	0.000
16	E	25	ARG	1	0.826	0.880	26.113	-0.183	-0.183	0.000	0.000	0.000	0.000
17	E	26	ILE	0	0.011	0.036	28.959	-0.004	-0.004	0.000	0.000	0.000	0.000
18	E	27	GLN	0	0.010	-0.015	31.508	0.002	0.002	0.000	0.000	0.000	0.000
19	E	28	ALA	0	0.004	0.002	35.129	0.008	0.008	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.840	-0.917	37.210	0.127	0.127	0.000	0.000	0.000	0.000
21	E	30	ALA	0	-0.019	0.005	39.577	-0.009	-0.009	0.000	0.000	0.000	0.000
22	E	31	GLY	0	0.021	-0.005	36.730	0.003	0.003	0.000	0.000	0.000	0.000
23	E	32	GLN	0	-0.009	0.016	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
24	E	33	ILE	0	-0.018	-0.002	27.668	0.005	0.005	0.000	0.000	0.000	0.000
25	E	34	GLU	-1	-0.765	-0.831	27.672	0.195	0.195	0.000	0.000	0.000	0.000
26	E	35	THR	0	-0.008	-0.021	22.758	0.013	0.013	0.000	0.000	0.000	0.000
27	E	36	TRP	0	-0.017	0.000	19.736	-0.014	-0.014	0.000	0.000	0.000	0.000
28	E	37	ASN	0	-0.017	-0.011	17.676	0.140	0.140	0.000	0.000	0.000	0.000
29	E	38	PHE	0	0.031	-0.001	14.526	-0.013	-0.013	0.000	0.000	0.000	0.000
30	E	39	ASN	0	-0.006	0.002	13.047	0.302	0.302	0.000	0.000	0.000	0.000
31	E	40	GLN	0	0.005	0.026	12.201	0.027	0.027	0.000	0.000	0.000	0.000
32	E	41	GLY	0	0.038	0.007	9.248	0.186	0.186	0.000	0.000	0.000	0.000
33	E	42	ASP	-1	-0.745	-0.872	9.577	0.658	0.658	0.000	0.000	0.000	0.000
34	E	43	PHE	0	-0.010	-0.004	11.800	0.135	0.135	0.000	0.000	0.000	0.000
35	E	44	GLN	0	-0.040	-0.034	8.041	0.646	0.646	0.000	0.000	0.000	0.000
36	E	46	ALA	0	0.009	-0.009	8.162	0.142	0.142	0.000	0.000	0.000	0.000
37	E	47	GLY	0	0.039	0.032	10.407	-0.041	-0.041	0.000	0.000	0.000	0.000
38	E	48	VAL	0	-0.079	-0.047	11.220	-0.289	-0.289	0.000	0.000	0.000	0.000
39	E	49	ALA	0	0.026	0.016	14.614	0.038	0.038	0.000	0.000	0.000	0.000
40	E	50	ALA	0	0.003	0.000	17.308	-0.050	-0.050	0.000	0.000	0.000	0.000
41	E	51	SER	0	0.026	0.011	20.827	-0.004	-0.004	0.000	0.000	0.000	0.000
42	E	52	ARG	1	0.738	0.834	24.398	-0.205	-0.205	0.000	0.000	0.000	0.000
43	E	53	ILE	0	0.001	0.014	27.844	-0.008	-0.008	0.000	0.000	0.000	0.000
44	E	54	THR	0	0.014	-0.001	30.720	-0.013	-0.013	0.000	0.000	0.000	0.000
45	E	55	ILE	0	0.001	0.015	34.359	-0.001	-0.001	0.000	0.000	0.000	0.000
46	E	56	GLN	0	-0.011	-0.017	37.137	-0.007	-0.007	0.000	0.000	0.000	0.000
47	E	57	ARG	1	0.920	0.951	40.646	-0.094	-0.094	0.000	0.000	0.000	0.000
48	E	58	ASN	0	-0.025	-0.030	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
49	E	59	GLY	0	0.055	0.037	40.723	0.000	0.000	0.000	0.000	0.000	0.000
50	E	60	LEU	0	-0.033	-0.036	39.173	0.002	0.002	0.000	0.000	0.000	0.000
51	E	61	HIS	0	-0.058	-0.018	30.164	-0.006	-0.006	0.000	0.000	0.000	0.000
52	E	62	LEU	0	0.032	0.002	35.085	0.002	0.002	0.000	0.000	0.000	0.000
53	E	63	PRO	0	-0.016	-0.002	33.769	0.015	0.015	0.000	0.000	0.000	0.000
54	E	64	SER	0	0.020	0.008	29.269	0.010	0.010	0.000	0.000	0.000	0.000
55	E	65	TYR	0	0.045	0.036	26.545	-0.010	-0.010	0.000	0.000	0.000	0.000
56	E	66	SER	0	-0.031	-0.028	22.406	0.025	0.025	0.000	0.000	0.000	0.000
57	E	67	ASN	0	0.015	-0.010	17.968	-0.092	-0.092	0.000	0.000	0.000	0.000
58	E	68	ALA	0	0.036	0.030	18.304	0.046	0.046	0.000	0.000	0.000	0.000
59	E	69	PRO	0	-0.011	0.011	18.843	-0.079	-0.079	0.000	0.000	0.000	0.000
60	E	70	GLN	0	-0.017	-0.023	20.566	0.030	0.030	0.000	0.000	0.000	0.000
61	E	71	LEU	0	-0.040	-0.010	22.971	-0.047	-0.047	0.000	0.000	0.000	0.000
62	E	72	ILE	0	0.003	-0.001	25.016	0.012	0.012	0.000	0.000	0.000	0.000
63	E	73	TYR	0	0.015	0.031	27.713	-0.030	-0.030	0.000	0.000	0.000	0.000
64	E	74	ILE	0	-0.027	-0.008	29.417	0.002	0.002	0.000	0.000	0.000	0.000
65	E	75	VAL	0	-0.005	-0.019	30.478	-0.012	-0.012	0.000	0.000	0.000	0.000
66	E	76	GLN	0	-0.023	-0.013	33.155	-0.019	-0.019	0.000	0.000	0.000	0.000
67	E	77	GLY	0	0.039	0.031	36.851	0.008	0.008	0.000	0.000	0.000	0.000
68	E	78	ARG	1	0.761	0.814	39.531	-0.112	-0.112	0.000	0.000	0.000	0.000
69	E	79	GLY	0	0.029	0.035	39.699	-0.001	-0.001	0.000	0.000	0.000	0.000
70	E	80	VAL	0	-0.035	-0.010	40.098	-0.003	-0.003	0.000	0.000	0.000	0.000
71	E	81	LEU	0	0.002	0.002	32.481	0.006	0.006	0.000	0.000	0.000	0.000
72	E	82	GLY	0	0.040	0.017	36.744	-0.008	-0.008	0.000	0.000	0.000	0.000
73	E	83	ALA	0	-0.028	-0.021	33.407	0.009	0.009	0.000	0.000	0.000	0.000
74	E	84	VAL	0	-0.036	-0.005	34.162	-0.014	-0.014	0.000	0.000	0.000	0.000
75	E	85	PHE	0	-0.020	-0.024	32.671	0.018	0.018	0.000	0.000	0.000	0.000
76	E	86	SER	0	0.020	0.004	34.367	-0.009	-0.009	0.000	0.000	0.000	0.000
77	E	87	GLY	0	0.025	0.008	36.370	0.003	0.003	0.000	0.000	0.000	0.000
78	E	88	CYS	0	-0.009	-0.001	36.764	0.005	0.005	0.000	0.000	0.000	0.000
79	E	89	PRO	0	0.067	0.030	40.424	-0.001	-0.001	0.000	0.000	0.000	0.000
80	E	90	GLU	-1	-0.891	-0.933	42.413	0.156	0.156	0.000	0.000	0.000	0.000
81	E	91	THR	0	-0.071	-0.049	43.516	-0.006	-0.006	0.000	0.000	0.000	0.000
82	E	92	PHE	0	-0.047	-0.012	44.915	-0.003	-0.003	0.000	0.000	0.000	0.000
83	E	93	GLU	-1	-0.799	-0.889	47.544	0.105	0.105	0.000	0.000	0.000	0.000
84	E	94	GLU	-1	-0.844	-0.909	50.693	0.089	0.089	0.000	0.000	0.000	0.000
85	E	95	SER	0	-0.022	-0.006	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
86	E	96	GLN	0	-0.044	-0.023	56.828	-0.004	-0.004	0.000	0.000	0.000	0.000
87	E	167	LEU	0	-0.020	-0.007	54.418	-0.002	-0.002	0.000	0.000	0.000	0.000
88	E	168	ASP	-1	-0.896	-0.970	48.471	0.124	0.124	0.000	0.000	0.000	0.000
89	E	169	ARG	1	0.811	0.868	48.305	-0.109	-0.109	0.000	0.000	0.000	0.000
90	E	170	HIS	0	-0.030	-0.010	43.250	0.001	0.001	0.000	0.000	0.000	0.000
91	E	171	GLN	0	0.034	0.010	38.610	0.006	0.006	0.000	0.000	0.000	0.000
92	E	172	LYS	1	0.839	0.926	40.252	-0.152	-0.152	0.000	0.000	0.000	0.000
93	E	173	THR	0	0.029	0.035	39.845	0.014	0.014	0.000	0.000	0.000	0.000
94	E	174	ARG	1	0.857	0.922	36.375	-0.196	-0.196	0.000	0.000	0.000	0.000
95	E	175	ARG	1	0.985	1.006	39.008	-0.117	-0.117	0.000	0.000	0.000	0.000
96	E	176	ILE	0	-0.037	-0.017	35.445	0.003	0.003	0.000	0.000	0.000	0.000
97	E	177	ARG	1	0.837	0.906	37.430	-0.142	-0.142	0.000	0.000	0.000	0.000
98	E	178	GLU	-1	-0.815	-0.900	36.266	0.134	0.134	0.000	0.000	0.000	0.000
99	E	179	GLY	0	-0.010	-0.015	34.477	-0.010	-0.010	0.000	0.000	0.000	0.000
100	E	180	ASP	-1	-0.771	-0.859	33.948	0.172	0.172	0.000	0.000	0.000	0.000
101	E	181	VAL	0	0.011	0.001	27.586	0.007	0.007	0.000	0.000	0.000	0.000
102	E	182	VAL	0	-0.024	-0.016	30.380	-0.010	-0.010	0.000	0.000	0.000	0.000
103	E	183	ALA	0	0.027	0.003	27.243	0.024	0.024	0.000	0.000	0.000	0.000
104	E	184	ILE	0	-0.019	-0.006	26.586	-0.025	-0.025	0.000	0.000	0.000	0.000
105	E	185	PRO	0	0.026	0.001	24.758	0.041	0.041	0.000	0.000	0.000	0.000
106	E	186	ALA	0	0.055	0.041	21.895	-0.011	-0.011	0.000	0.000	0.000	0.000
107	E	187	GLY	0	-0.030	-0.018	24.012	-0.030	-0.030	0.000	0.000	0.000	0.000
108	E	188	VAL	0	-0.046	-0.024	26.877	-0.031	-0.031	0.000	0.000	0.000	0.000
109	E	189	ALA	0	0.008	0.008	28.976	0.016	0.016	0.000	0.000	0.000	0.000
110	E	190	TYR	0	-0.031	-0.032	27.934	-0.013	-0.013	0.000	0.000	0.000	0.000
111	E	191	TRP	0	0.056	0.048	32.847	0.007	0.007	0.000	0.000	0.000	0.000
112	E	192	SER	0	-0.034	-0.028	34.401	-0.003	-0.003	0.000	0.000	0.000	0.000
113	E	193	TYR	0	0.061	0.027	36.703	0.000	0.000	0.000	0.000	0.000	0.000
114	E	194	ASN	0	-0.073	-0.049	39.654	-0.004	-0.004	0.000	0.000	0.000	0.000
115	E	195	ASP	-1	-0.874	-0.956	41.057	0.116	0.116	0.000	0.000	0.000	0.000
116	E	196	GLY	0	-0.029	0.001	43.582	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	197	ASP	-1	-0.830	-0.891	44.844	0.101	0.101	0.000	0.000	0.000	0.000
118	E	198	GLN	0	-0.010	0.001	40.436	-0.008	-0.008	0.000	0.000	0.000	0.000
119	E	199	GLU	-1	-0.847	-0.917	38.701	0.136	0.136	0.000	0.000	0.000	0.000
120	E	200	LEU	0	-0.049	-0.002	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
121	E	201	VAL	0	0.006	0.003	32.352	0.007	0.007	0.000	0.000	0.000	0.000
122	E	202	ALA	0	-0.004	-0.012	30.814	-0.005	-0.005	0.000	0.000	0.000	0.000
123	E	203	VAL	0	-0.002	0.013	25.613	0.007	0.007	0.000	0.000	0.000	0.000
124	E	204	ASN	0	-0.052	-0.019	25.091	-0.003	-0.003	0.000	0.000	0.000	0.000
125	E	205	LEU	0	0.018	0.005	19.937	0.016	0.016	0.000	0.000	0.000	0.000
126	E	206	PHE	0	0.013	-0.007	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
127	E	207	HIS	0	0.029	0.010	14.626	0.198	0.198	0.000	0.000	0.000	0.000
128	E	208	VAL	0	0.009	-0.004	12.713	-0.021	-0.021	0.000	0.000	0.000	0.000
129	E	209	SER	0	0.023	0.024	10.789	0.060	0.060	0.000	0.000	0.000	0.000
130	E	210	SER	0	-0.048	-0.007	12.575	-0.047	-0.047	0.000	0.000	0.000	0.000
131	E	211	ASP	-1	-0.847	-0.937	15.860	0.867	0.867	0.000	0.000	0.000	0.000
132	E	212	HIS	0	-0.105	-0.062	17.034	-0.056	-0.056	0.000	0.000	0.000	0.000
133	E	213	ASN	0	-0.055	-0.038	14.914	-0.201	-0.201	0.000	0.000	0.000	0.000
134	E	214	GLN	0	-0.054	-0.028	16.312	0.039	0.039	0.000	0.000	0.000	0.000
135	E	215	LEU	0	-0.064	-0.014	17.590	-0.065	-0.065	0.000	0.000	0.000	0.000
136	E	216	ASP	-1	-0.757	-0.868	13.933	0.905	0.905	0.000	0.000	0.000	0.000
137	E	217	GLN	0	0.035	0.028	8.424	-0.397	-0.397	0.000	0.000	0.000	0.000
138	E	218	ASN	0	-0.046	-0.024	12.587	-0.039	-0.039	0.000	0.000	0.000	0.000
139	E	219	PRO	0	0.001	0.018	15.842	-0.050	-0.050	0.000	0.000	0.000	0.000
140	E	220	ARG	1	0.833	0.893	18.089	-0.757	-0.757	0.000	0.000	0.000	0.000
141	E	221	LYS	1	0.880	0.953	21.821	-0.349	-0.349	0.000	0.000	0.000	0.000
142	E	222	PHE	0	-0.016	0.004	23.392	-0.018	-0.018	0.000	0.000	0.000	0.000
143	E	223	TYR	0	0.011	-0.033	28.047	-0.015	-0.015	0.000	0.000	0.000	0.000
144	E	224	LEU	0	-0.011	-0.017	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
145	E	225	ALA	0	0.015	0.002	34.766	-0.014	-0.014	0.000	0.000	0.000	0.000
146	E	226	GLY	0	0.051	0.032	36.100	0.009	0.009	0.000	0.000	0.000	0.000
147	E	227	ASN	0	-0.026	-0.009	35.622	0.019	0.019	0.000	0.000	0.000	0.000
148	E	228	PRO	0	-0.044	-0.002	31.357	-0.007	-0.007	0.000	0.000	0.000	0.000
149	E	229	GLU	-1	-0.827	-0.920	30.058	0.223	0.223	0.000	0.000	0.000	0.000
150	E	230	ASN	0	-0.071	-0.050	25.922	-0.003	-0.003	0.000	0.000	0.000	0.000
151	E	231	GLU	-1	-0.758	-0.847	25.251	0.344	0.344	0.000	0.000	0.000	0.000
152	E	232	PHE	0	0.000	0.008	20.260	0.013	0.013	0.000	0.000	0.000	0.000
153	E	233	ASN	0	0.015	0.015	21.379	0.034	0.034	0.000	0.000	0.000	0.000
154	E	234	GLN	0	0.050	0.003	22.506	-0.058	-0.058	0.000	0.000	0.000	0.000
155	E	235	GLN	0	-0.026	-0.022	23.896	-0.003	-0.003	0.000	0.000	0.000	0.000
156	E	236	GLY	0	0.056	0.047	24.563	-0.028	-0.028	0.000	0.000	0.000	0.000
157	E	237	GLN	0	-0.087	-0.034	18.640	0.055	0.055	0.000	0.000	0.000	0.000
158	E	268	GLY	0	0.061	0.034	31.004	0.005	0.005	0.000	0.000	0.000	0.000
159	E	269	ASN	0	-0.038	-0.032	31.980	-0.019	-0.019	0.000	0.000	0.000	0.000
160	E	270	ASN	0	-0.070	-0.043	32.170	0.022	0.022	0.000	0.000	0.000	0.000
161	E	271	VAL	0	0.031	0.007	30.421	-0.006	-0.006	0.000	0.000	0.000	0.000
162	E	272	PHE	0	-0.003	-0.004	33.084	-0.005	-0.005	0.000	0.000	0.000	0.000
163	E	273	SER	0	-0.077	-0.064	34.664	-0.009	-0.009	0.000	0.000	0.000	0.000
164	E	274	GLY	0	0.005	0.015	34.181	-0.004	-0.004	0.000	0.000	0.000	0.000
165	E	275	PHE	0	-0.045	-0.015	35.111	-0.003	-0.003	0.000	0.000	0.000	0.000
166	E	276	ASN	0	0.013	0.004	38.264	-0.008	-0.008	0.000	0.000	0.000	0.000
167	E	277	THR	0	0.034	-0.012	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
168	E	278	GLN	0	-0.026	-0.013	43.778	-0.003	-0.003	0.000	0.000	0.000	0.000
169	E	279	LEU	0	0.011	0.006	41.155	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	280	LEU	0	-0.013	-0.002	40.286	0.001	0.001	0.000	0.000	0.000	0.000
171	E	281	ALA	0	0.009	-0.006	43.245	0.000	0.000	0.000	0.000	0.000	0.000
172	E	282	GLN	0	-0.026	-0.008	46.853	-0.001	-0.001	0.000	0.000	0.000	0.000
173	E	283	ALA	0	-0.044	-0.023	43.244	-0.003	-0.003	0.000	0.000	0.000	0.000
174	E	284	LEU	0	-0.035	-0.019	42.375	0.002	0.002	0.000	0.000	0.000	0.000
175	E	285	ASN	0	-0.066	-0.020	46.039	-0.005	-0.005	0.000	0.000	0.000	0.000
176	E	286	VAL	0	0.003	0.012	47.332	-0.004	-0.004	0.000	0.000	0.000	0.000
177	E	287	ASN	0	0.010	0.013	50.103	0.002	0.002	0.000	0.000	0.000	0.000
178	E	288	GLU	-1	-0.739	-0.883	47.981	0.111	0.111	0.000	0.000	0.000	0.000
179	E	289	GLU	-1	-0.822	-0.868	48.000	0.107	0.107	0.000	0.000	0.000	0.000
180	E	290	THR	0	-0.020	-0.032	47.383	0.003	0.003	0.000	0.000	0.000	0.000
181	E	291	ALA	0	0.004	0.007	44.820	0.006	0.006	0.000	0.000	0.000	0.000
182	E	292	ARG	1	0.765	0.821	43.519	-0.103	-0.103	0.000	0.000	0.000	0.000
183	E	293	ASN	0	-0.056	-0.017	43.573	0.008	0.008	0.000	0.000	0.000	0.000
184	E	294	LEU	0	0.014	0.024	40.763	0.005	0.005	0.000	0.000	0.000	0.000
185	E	295	GLN	0	0.017	0.045	38.684	0.005	0.005	0.000	0.000	0.000	0.000
186	E	296	GLY	0	0.033	0.024	38.661	0.007	0.007	0.000	0.000	0.000	0.000
187	E	297	GLN	0	0.003	0.009	39.310	-0.002	-0.002	0.000	0.000	0.000	0.000
188	E	298	ASN	0	-0.047	-0.027	40.461	0.003	0.003	0.000	0.000	0.000	0.000
189	E	299	ASP	-1	-0.815	-0.876	39.892	0.152	0.152	0.000	0.000	0.000	0.000
190	E	300	ASN	0	-0.036	-0.033	39.764	0.006	0.006	0.000	0.000	0.000	0.000
191	E	301	ARG	1	0.824	0.895	39.752	-0.151	-0.151	0.000	0.000	0.000	0.000
192	E	302	ASN	0	0.001	0.004	34.374	0.000	0.000	0.000	0.000	0.000	0.000
193	E	303	GLN	0	-0.009	-0.035	29.762	-0.027	-0.027	0.000	0.000	0.000	0.000
194	E	304	ILE	0	-0.056	-0.021	33.297	0.004	0.004	0.000	0.000	0.000	0.000
195	E	305	ILE	0	0.010	0.019	36.891	-0.008	-0.008	0.000	0.000	0.000	0.000
196	E	306	GLN	0	0.007	-0.012	40.562	-0.002	-0.002	0.000	0.000	0.000	0.000
197	E	307	VAL	0	0.010	0.010	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	308	ARG	1	0.929	0.973	46.112	-0.095	-0.095	0.000	0.000	0.000	0.000
199	E	309	GLY	0	-0.017	-0.018	49.536	-0.005	-0.005	0.000	0.000	0.000	0.000
200	E	310	ASN	0	-0.041	-0.027	48.949	0.004	0.004	0.000	0.000	0.000	0.000
201	E	311	LEU	0	-0.023	-0.003	43.334	0.000	0.000	0.000	0.000	0.000	0.000
202	E	312	ASP	-1	-0.877	-0.923	47.537	0.099	0.099	0.000	0.000	0.000	0.000
203	E	313	PHE	0	-0.006	-0.014	44.784	0.005	0.005	0.000	0.000	0.000	0.000
204	E	314	VAL	0	0.012	0.028	48.299	-0.004	-0.004	0.000	0.000	0.000	0.000
205	E	315	GLN	0	-0.053	-0.029	45.776	0.000	0.000	0.000	0.000	0.000	0.000
206	E	316	PRO	0	0.011	-0.002	46.399	-0.004	-0.004	0.000	0.000	0.000	0.000
207	E	317	PRO	0	-0.034	-0.008	48.866	-0.003	-0.003	0.000	0.000	0.000	0.000
208	E	318	ARG	1	0.937	0.971	51.262	-0.078	-0.078	0.000	0.000	0.000	0.000
209	E	349	LEU	0	0.016	0.020	45.931	-0.002	-0.002	0.000	0.000	0.000	0.000
210	E	350	GLU	-1	-0.936	-1.000	41.121	0.139	0.139	0.000	0.000	0.000	0.000
211	E	351	GLU	-1	-0.920	-0.963	42.081	0.116	0.116	0.000	0.000	0.000	0.000
212	E	352	THR	0	-0.030	-0.013	39.878	0.004	0.004	0.000	0.000	0.000	0.000
213	E	353	PHE	0	0.000	-0.008	35.997	0.007	0.007	0.000	0.000	0.000	0.000
214	E	355	SER	0	0.028	0.012	38.592	0.003	0.003	0.000	0.000	0.000	0.000
215	E	356	LEU	0	-0.025	0.020	32.627	-0.004	-0.004	0.000	0.000	0.000	0.000
216	E	357	ARG	1	0.864	0.902	35.046	-0.166	-0.166	0.000	0.000	0.000	0.000
217	E	358	LEU	0	0.048	0.020	31.766	0.007	0.007	0.000	0.000	0.000	0.000
218	E	359	LYS	1	0.793	0.878	31.913	-0.154	-0.154	0.000	0.000	0.000	0.000
219	E	360	GLU	-1	-0.749	-0.825	32.231	0.151	0.151	0.000	0.000	0.000	0.000
220	E	361	ASN	0	-0.095	-0.066	33.596	0.000	0.000	0.000	0.000	0.000	0.000
221	E	362	ILE	0	0.052	0.031	29.529	-0.010	-0.010	0.000	0.000	0.000	0.000
222	E	363	GLY	0	0.057	0.042	34.175	-0.003	-0.003	0.000	0.000	0.000	0.000
223	E	364	ASN	0	-0.075	-0.045	35.698	0.000	0.000	0.000	0.000	0.000	0.000
224	E	365	PRO	0	-0.007	-0.028	38.591	0.003	0.003	0.000	0.000	0.000	0.000
225	E	366	GLU	-1	-0.842	-0.910	39.616	0.093	0.093	0.000	0.000	0.000	0.000
226	E	367	ARG	1	0.796	0.882	36.550	-0.138	-0.138	0.000	0.000	0.000	0.000
227	E	368	ALA	0	-0.014	0.025	35.370	0.010	0.010	0.000	0.000	0.000	0.000
228	E	369	ASP	-1	-0.811	-0.892	32.789	0.130	0.130	0.000	0.000	0.000	0.000
229	E	370	ILE	0	-0.002	0.003	30.956	-0.011	-0.011	0.000	0.000	0.000	0.000
230	E	371	PHE	0	0.003	-0.019	35.054	0.003	0.003	0.000	0.000	0.000	0.000
231	E	372	SER	0	0.019	0.017	37.634	-0.008	-0.008	0.000	0.000	0.000	0.000
232	E	373	PRO	0	0.021	-0.003	39.350	0.000	0.000	0.000	0.000	0.000	0.000
233	E	374	ARG	1	0.881	0.937	41.043	-0.026	-0.026	0.000	0.000	0.000	0.000
234	E	375	ALA	0	0.011	0.014	35.780	-0.006	-0.006	0.000	0.000	0.000	0.000
235	E	376	GLY	0	0.059	0.021	35.077	0.001	0.001	0.000	0.000	0.000	0.000
236	E	377	ARG	1	0.835	0.931	35.060	-0.111	-0.111	0.000	0.000	0.000	0.000
237	E	378	ILE	0	0.008	0.005	28.968	0.002	0.002	0.000	0.000	0.000	0.000
238	E	379	SER	0	-0.005	-0.013	31.647	-0.010	-0.010	0.000	0.000	0.000	0.000
239	E	380	THR	0	-0.034	-0.026	27.548	0.014	0.014	0.000	0.000	0.000	0.000
240	E	381	LEU	0	-0.039	-0.015	27.555	-0.010	-0.010	0.000	0.000	0.000	0.000
241	E	382	ASN	0	0.083	0.027	26.324	0.024	0.024	0.000	0.000	0.000	0.000
242	E	383	SER	0	-0.011	-0.033	26.613	-0.007	-0.007	0.000	0.000	0.000	0.000
243	E	384	HIS	0	-0.048	-0.014	28.797	-0.020	-0.020	0.000	0.000	0.000	0.000
244	E	385	ASN	0	-0.029	0.001	30.847	-0.003	-0.003	0.000	0.000	0.000	0.000
245	E	386	LEU	0	-0.006	-0.009	29.409	-0.010	-0.010	0.000	0.000	0.000	0.000
246	E	387	PRO	0	0.023	-0.001	29.846	0.020	0.020	0.000	0.000	0.000	0.000
247	E	388	ILE	0	-0.008	-0.002	27.562	0.009	0.009	0.000	0.000	0.000	0.000
248	E	389	LEU	0	0.004	0.011	25.191	0.022	0.022	0.000	0.000	0.000	0.000
249	E	390	ARG	1	0.977	0.990	24.553	-0.194	-0.194	0.000	0.000	0.000	0.000
250	E	391	PHE	0	-0.059	-0.020	24.972	0.017	0.017	0.000	0.000	0.000	0.000
251	E	392	LEU	0	0.010	0.003	22.503	0.019	0.019	0.000	0.000	0.000	0.000
252	E	393	ARG	1	0.863	0.926	18.812	-0.377	-0.377	0.000	0.000	0.000	0.000
253	E	394	LEU	0	-0.022	0.006	18.801	0.072	0.072	0.000	0.000	0.000	0.000
254	E	395	SER	0	-0.012	-0.017	21.158	-0.064	-0.064	0.000	0.000	0.000	0.000
255	E	396	ALA	0	-0.015	-0.013	22.526	0.031	0.031	0.000	0.000	0.000	0.000
256	E	397	GLU	-1	-0.783	-0.840	24.945	0.145	0.145	0.000	0.000	0.000	0.000
257	E	398	ARG	1	0.786	0.875	27.108	-0.132	-0.132	0.000	0.000	0.000	0.000
258	E	399	GLY	0	0.046	0.034	29.799	-0.012	-0.012	0.000	0.000	0.000	0.000
259	E	400	PHE	0	-0.046	-0.034	31.030	0.002	0.002	0.000	0.000	0.000	0.000
260	E	401	PHE	0	0.007	0.020	29.731	-0.009	-0.009	0.000	0.000	0.000	0.000
261	E	402	TYR	0	-0.077	-0.034	34.243	0.002	0.002	0.000	0.000	0.000	0.000
262	E	403	ARG	1	0.957	0.956	36.602	-0.043	-0.043	0.000	0.000	0.000	0.000
263	E	404	ASN	0	-0.033	0.001	35.264	-0.004	-0.004	0.000	0.000	0.000	0.000
264	E	405	GLY	0	0.033	0.032	35.268	-0.007	-0.007	0.000	0.000	0.000	0.000
265	E	406	ILE	0	-0.016	-0.020	30.202	0.001	0.001	0.000	0.000	0.000	0.000
266	E	407	TYR	0	-0.018	-0.041	25.987	-0.006	-0.006	0.000	0.000	0.000	0.000
267	E	408	SER	0	-0.065	-0.039	27.844	-0.010	-0.010	0.000	0.000	0.000	0.000
268	E	409	PRO	0	0.039	0.036	25.203	0.012	0.012	0.000	0.000	0.000	0.000
269	E	410	HIS	0	-0.056	-0.042	21.711	0.016	0.016	0.000	0.000	0.000	0.000
270	E	411	TRP	0	0.066	0.049	17.707	-0.031	-0.031	0.000	0.000	0.000	0.000
271	E	412	ASN	0	0.020	0.003	16.865	0.018	0.018	0.000	0.000	0.000	0.000
272	E	413	VAL	0	-0.028	-0.008	16.694	-0.008	-0.008	0.000	0.000	0.000	0.000
273	E	414	ASN	0	0.003	-0.003	16.304	-0.032	-0.032	0.000	0.000	0.000	0.000
274	E	415	ALA	0	0.008	0.007	15.514	0.089	0.089	0.000	0.000	0.000	0.000
275	E	416	HIS	0	0.070	0.045	9.397	-0.503	-0.503	0.000	0.000	0.000	0.000
276	E	417	SER	0	-0.020	-0.029	14.777	-0.030	-0.030	0.000	0.000	0.000	0.000
277	E	418	VAL	0	0.022	0.027	16.316	-0.051	-0.051	0.000	0.000	0.000	0.000
278	E	419	VAL	0	-0.029	-0.022	18.726	-0.028	-0.028	0.000	0.000	0.000	0.000
279	E	420	TYR	0	0.059	0.032	22.251	0.000	0.000	0.000	0.000	0.000	0.000
280	E	421	VAL	0	-0.003	0.000	24.976	-0.013	-0.013	0.000	0.000	0.000	0.000
281	E	422	ILE	0	-0.013	-0.008	28.140	0.001	0.001	0.000	0.000	0.000	0.000
282	E	423	ARG	1	0.853	0.895	31.228	-0.090	-0.090	0.000	0.000	0.000	0.000
283	E	424	GLY	0	-0.040	0.002	32.710	-0.002	-0.002	0.000	0.000	0.000	0.000
284	E	425	ASN	0	-0.017	-0.031	31.430	0.008	0.008	0.000	0.000	0.000	0.000
285	E	426	ALA	0	0.048	0.017	28.439	-0.001	-0.001	0.000	0.000	0.000	0.000
286	E	427	ARG	1	0.824	0.919	25.542	0.089	0.089	0.000	0.000	0.000	0.000
287	E	428	VAL	0	-0.009	-0.013	21.707	0.007	0.007	0.000	0.000	0.000	0.000
288	E	429	GLN	0	-0.066	-0.048	21.487	-0.003	-0.003	0.000	0.000	0.000	0.000
289	E	430	VAL	0	-0.013	-0.019	15.791	0.032	0.032	0.000	0.000	0.000	0.000
290	E	431	VAL	0	-0.029	-0.009	16.256	-0.031	-0.031	0.000	0.000	0.000	0.000
291	E	432	ASN	0	0.063	0.036	10.883	0.079	0.079	0.000	0.000	0.000	0.000
292	E	433	GLU	-1	-0.852	-0.937	8.220	-1.541	-1.541	0.000	0.000	0.000	0.000
293	E	434	ASN	0	-0.071	-0.033	10.196	0.084	0.084	0.000	0.000	0.000	0.000
294	E	435	GLY	0	-0.035	-0.010	14.209	0.065	0.065	0.000	0.000	0.000	0.000
295	E	436	ASP	-1	-0.903	-0.949	14.047	-0.574	-0.574	0.000	0.000	0.000	0.000
296	E	437	ALA	0	-0.020	-0.019	15.467	-0.008	-0.008	0.000	0.000	0.000	0.000
297	E	438	ILE	0	-0.017	-0.005	11.075	0.041	0.041	0.000	0.000	0.000	0.000
298	E	439	LEU	0	-0.021	-0.004	15.105	0.049	0.049	0.000	0.000	0.000	0.000
299	E	440	ASP	-1	-0.765	-0.855	18.209	-0.115	-0.115	0.000	0.000	0.000	0.000
300	E	441	GLN	0	0.029	0.016	21.870	-0.003	-0.003	0.000	0.000	0.000	0.000
301	E	442	GLU	-1	-0.852	-0.910	24.514	0.028	0.028	0.000	0.000	0.000	0.000
302	E	443	VAL	0	-0.023	0.013	23.566	0.004	0.004	0.000	0.000	0.000	0.000
303	E	444	GLN	0	-0.061	-0.061	26.671	0.001	0.001	0.000	0.000	0.000	0.000
304	E	445	GLN	0	-0.036	-0.033	28.703	0.009	0.009	0.000	0.000	0.000	0.000
305	E	446	GLY	0	-0.009	0.010	29.349	-0.007	-0.007	0.000	0.000	0.000	0.000
306	E	447	GLN	0	0.062	0.030	24.737	0.017	0.017	0.000	0.000	0.000	0.000
307	E	448	LEU	0	-0.024	-0.003	19.022	0.001	0.001	0.000	0.000	0.000	0.000
308	E	449	PHE	0	0.022	-0.005	19.141	-0.018	-0.018	0.000	0.000	0.000	0.000
309	E	450	ILE	0	0.016	0.012	14.151	0.055	0.055	0.000	0.000	0.000	0.000
310	E	451	VAL	0	-0.026	-0.004	16.356	-0.091	-0.091	0.000	0.000	0.000	0.000
311	E	452	PRO	0	0.045	0.012	10.854	0.105	0.105	0.000	0.000	0.000	0.000
312	E	453	GLN	0	0.019	0.002	11.338	-0.201	-0.201	0.000	0.000	0.000	0.000
313	E	454	ASN	0	-0.093	-0.064	12.161	-0.147	-0.147	0.000	0.000	0.000	0.000
314	E	455	HIS	0	0.005	0.028	10.003	-0.153	-0.153	0.000	0.000	0.000	0.000
315	E	456	GLY	0	-0.012	0.005	15.060	0.078	0.078	0.000	0.000	0.000	0.000
316	E	457	VAL	0	-0.007	-0.013	18.398	-0.014	-0.014	0.000	0.000	0.000	0.000
317	E	458	ILE	0	-0.008	-0.003	20.977	0.011	0.011	0.000	0.000	0.000	0.000
318	E	459	GLN	0	0.025	0.005	23.723	0.008	0.008	0.000	0.000	0.000	0.000
319	E	460	GLN	0	-0.024	-0.005	26.811	-0.002	-0.002	0.000	0.000	0.000	0.000
320	E	461	ALA	0	-0.008	0.013	30.435	0.001	0.001	0.000	0.000	0.000	0.000
321	E	462	GLY	0	0.083	0.034	32.611	-0.011	-0.011	0.000	0.000	0.000	0.000
322	E	463	ASN	0	-0.013	-0.030	34.887	0.002	0.002	0.000	0.000	0.000	0.000
323	E	464	GLN	0	-0.014	-0.013	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
324	E	465	GLY	0	-0.033	0.001	36.131	0.006	0.006	0.000	0.000	0.000	0.000
325	E	466	PHE	0	0.004	-0.005	26.626	-0.002	-0.002	0.000	0.000	0.000	0.000
326	E	467	GLU	-1	-0.788	-0.862	32.086	0.109	0.109	0.000	0.000	0.000	0.000
327	E	468	TYR	0	-0.027	-0.031	26.220	-0.008	-0.008	0.000	0.000	0.000	0.000
328	E	469	PHE	0	0.036	0.011	24.412	-0.010	-0.010	0.000	0.000	0.000	0.000
329	E	470	ALA	0	0.008	-0.002	22.702	0.003	0.003	0.000	0.000	0.000	0.000
330	E	471	PHE	0	-0.018	-0.007	17.752	-0.020	-0.020	0.000	0.000	0.000	0.000
331	E	472	LYS	1	0.910	0.941	18.751	-0.193	-0.193	0.000	0.000	0.000	0.000
332	E	473	THR	0	0.027	0.024	14.277	-0.053	-0.053	0.000	0.000	0.000	0.000
333	E	474	GLU	-1	-0.775	-0.889	16.258	0.521	0.521	0.000	0.000	0.000	0.000
334	E	475	GLU	-1	-0.844	-0.877	18.826	0.261	0.261	0.000	0.000	0.000	0.000
335	E	476	ASN	0	-0.021	-0.033	22.408	-0.042	-0.042	0.000	0.000	0.000	0.000
336	E	477	ALA	0	-0.014	0.015	20.387	-0.020	-0.020	0.000	0.000	0.000	0.000
337	E	478	PHE	0	-0.023	-0.010	21.201	-0.036	-0.036	0.000	0.000	0.000	0.000
338	E	479	ILE	0	-0.001	-0.005	20.924	0.011	0.011	0.000	0.000	0.000	0.000
339	E	480	ASN	0	-0.019	0.003	22.126	-0.002	-0.002	0.000	0.000	0.000	0.000
340	E	481	THR	0	0.024	0.003	23.233	-0.013	-0.013	0.000	0.000	0.000	0.000
341	E	482	LEU	0	0.009	-0.008	23.036	-0.006	-0.006	0.000	0.000	0.000	0.000
342	E	483	ALA	0	0.041	0.012	27.131	-0.010	-0.010	0.000	0.000	0.000	0.000
343	E	484	GLY	0	0.048	0.029	30.449	0.010	0.010	0.000	0.000	0.000	0.000
344	E	485	ARG	1	0.831	0.923	33.069	-0.025	-0.025	0.000	0.000	0.000	0.000
345	E	486	THR	0	0.006	-0.009	31.038	-0.002	-0.002	0.000	0.000	0.000	0.000
346	E	487	SER	0	-0.019	-0.006	29.043	0.002	0.002	0.000	0.000	0.000	0.000
347	E	488	PHE	0	0.083	0.018	25.314	-0.001	-0.001	0.000	0.000	0.000	0.000
348	E	489	LEU	0	0.006	0.001	27.995	-0.004	-0.004	0.000	0.000	0.000	0.000
349	E	490	ARG	1	0.900	0.948	30.472	0.010	0.010	0.000	0.000	0.000	0.000
350	E	491	ALA	0	-0.014	0.004	30.146	0.003	0.003	0.000	0.000	0.000	0.000
351	E	492	LEU	0	0.005	0.025	28.019	-0.002	-0.002	0.000	0.000	0.000	0.000
352	E	493	PRO	0	0.015	0.008	31.898	0.005	0.005	0.000	0.000	0.000	0.000
353	E	494	ASP	-1	-0.807	-0.923	34.777	-0.055	-0.055	0.000	0.000	0.000	0.000
354	E	495	GLU	-1	-0.792	-0.882	36.549	-0.079	-0.079	0.000	0.000	0.000	0.000
355	E	496	VAL	0	-0.003	0.012	30.794	-0.007	-0.007	0.000	0.000	0.000	0.000
356	E	497	LEU	0	-0.019	0.005	31.081	-0.010	-0.010	0.000	0.000	0.000	0.000
357	E	498	ALA	0	-0.013	-0.012	32.899	-0.007	-0.007	0.000	0.000	0.000	0.000
358	E	499	ASN	0	-0.061	-0.047	34.111	-0.007	-0.007	0.000	0.000	0.000	0.000
359	E	500	ALA	0	-0.023	-0.001	28.472	-0.008	-0.008	0.000	0.000	0.000	0.000
360	E	501	TYR	0	-0.019	-0.018	26.720	-0.015	-0.015	0.000	0.000	0.000	0.000
361	E	502	GLN	0	-0.026	0.003	31.024	0.000	0.000	0.000	0.000	0.000	0.000
362	E	503	ILE	0	-0.033	0.005	33.600	0.005	0.005	0.000	0.000	0.000	0.000
363	E	504	SER	0	-0.002	-0.020	36.453	0.004	0.004	0.000	0.000	0.000	0.000
364	E	505	ARG	1	0.873	0.892	38.916	0.075	0.075	0.000	0.000	0.000	0.000
365	E	506	GLU	-1	-0.869	-0.916	40.848	-0.041	-0.041	0.000	0.000	0.000	0.000
366	E	507	GLN	0	0.101	0.048	37.022	0.002	0.002	0.000	0.000	0.000	0.000
367	E	508	ALA	0	0.015	0.018	35.691	0.000	0.000	0.000	0.000	0.000	0.000
368	E	509	ARG	1	0.889	0.932	36.438	0.044	0.044	0.000	0.000	0.000	0.000
369	E	510	GLN	0	-0.016	-0.018	38.486	0.001	0.001	0.000	0.000	0.000	0.000
370	E	511	LEU	0	-0.004	-0.006	31.982	0.005	0.005	0.000	0.000	0.000	0.000
371	E	512	LYS	1	0.768	0.917	34.223	0.048	0.048	0.000	0.000	0.000	0.000
372	E	513	TYR	0	-0.020	-0.030	35.881	0.009	0.009	0.000	0.000	0.000	0.000
373	E	514	ASN	0	-0.017	0.010	38.292	0.007	0.007	0.000	0.000	0.000	0.000
374	E	515	ARG	1	0.838	0.895	34.848	0.010	0.010	0.000	0.000	0.000	0.000
375	E	516	GLN	0	-0.001	0.016	36.988	-0.003	-0.003	0.000	0.000	0.000	0.000
376	E	517	GLU	-1	-0.782	-0.872	34.726	0.025	0.025	0.000	0.000	0.000	0.000
377	E	518	THR	0	-0.032	-0.034	29.677	-0.009	-0.009	0.000	0.000	0.000	0.000
378	E	519	ILE	0	0.025	0.007	28.197	0.007	0.007	0.000	0.000	0.000	0.000
379	E	520	ALA	0	-0.012	0.004	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
380	E	521	LEU	0	-0.010	0.005	31.574	-0.004	-0.004	0.000	0.000	0.000	0.000
381	E	522	SER	0	0.008	0.004	34.777	0.003	0.003	0.000	0.000	0.000	0.000
382	E	523	SER	0	0.021	0.021	36.984	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:10:ASN)