FMO DATABASE

FMODB ID: N9GGQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6385341.996439
FMO2-HF: Nuclear repulsion	6234736.558732
FMO2-HF: Total energy	-150605.437707
FMO2-MP2: Total energy	-151053.539266

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.
-1.543	1.771	0.086	-1.309	-2.091	-0.003

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 : -0.007 / q_NPA : -0.029

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	-0.012	0.028	3.531	-1.744	0.486	0.006	-1.005	-1.231	-0.004
4	E	13	GLN	0	0.002	0.044	2.968	-0.396	0.588	0.081	-0.301	-0.764	0.001
5	E	14	LEU	0	-0.026	-0.017	4.988	-0.024	0.076	-0.001	-0.003	-0.096	0.000
6	E	15	ASN	0	0.040	0.009	7.582	0.040	0.040	0.000	0.000	0.000	0.000
7	E	16	GLN	0	-0.029	-0.020	10.301	0.076	0.076	0.000	0.000	0.000	0.000
8	E	17	LEU	0	0.000	0.017	13.168	0.008	0.008	0.000	0.000	0.000	0.000
9	E	18	GLN	0	-0.007	-0.011	15.360	0.048	0.048	0.000	0.000	0.000	0.000
10	E	19	ALA	0	-0.043	-0.005	18.815	0.025	0.025	0.000	0.000	0.000	0.000
11	E	20	ARG	1	0.880	0.945	16.926	-0.009	-0.009	0.000	0.000	0.000	0.000
12	E	21	GLU	-1	-0.892	-0.937	23.125	0.030	0.030	0.000	0.000	0.000	0.000
13	E	22	PRO	0	-0.063	-0.036	23.938	0.005	0.005	0.000	0.000	0.000	0.000
14	E	23	ASP	-1	-0.859	-0.931	20.679	0.106	0.106	0.000	0.000	0.000	0.000
15	E	24	ASN	0	-0.089	-0.049	22.671	-0.004	-0.004	0.000	0.000	0.000	0.000
16	E	25	ARG	1	0.898	0.923	26.441	-0.106	-0.106	0.000	0.000	0.000	0.000
17	E	26	ILE	0	0.010	0.038	29.274	0.003	0.003	0.000	0.000	0.000	0.000
18	E	27	GLN	0	-0.027	-0.033	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
19	E	28	ALA	0	0.022	0.014	35.739	0.008	0.008	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.849	-0.933	37.688	0.088	0.088	0.000	0.000	0.000	0.000
21	E	30	ALA	0	-0.032	-0.008	40.097	-0.008	-0.008	0.000	0.000	0.000	0.000
22	E	31	GLY	0	0.009	0.000	37.697	0.001	0.001	0.000	0.000	0.000	0.000
23	E	32	GLN	0	0.003	0.001	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
24	E	33	ILE	0	-0.002	0.009	28.219	-0.004	-0.004	0.000	0.000	0.000	0.000
25	E	34	GLU	-1	-0.820	-0.893	28.301	0.099	0.099	0.000	0.000	0.000	0.000
26	E	35	THR	0	0.013	0.020	23.434	0.000	0.000	0.000	0.000	0.000	0.000
27	E	36	TRP	0	0.015	0.011	19.988	-0.011	-0.011	0.000	0.000	0.000	0.000
28	E	37	ASN	0	-0.022	-0.008	17.562	0.111	0.111	0.000	0.000	0.000	0.000
29	E	38	PHE	0	0.039	0.022	15.764	-0.055	-0.055	0.000	0.000	0.000	0.000
30	E	39	ASN	0	-0.019	-0.019	13.093	0.226	0.226	0.000	0.000	0.000	0.000
31	E	40	GLN	0	0.010	0.011	11.732	0.047	0.047	0.000	0.000	0.000	0.000
32	E	41	GLY	0	0.025	0.005	9.104	0.068	0.068	0.000	0.000	0.000	0.000
33	E	42	ASP	-1	-0.875	-0.953	9.521	-0.166	-0.166	0.000	0.000	0.000	0.000
34	E	43	PHE	0	0.017	-0.007	11.446	0.005	0.005	0.000	0.000	0.000	0.000
35	E	44	GLN	0	-0.009	-0.005	8.701	0.401	0.401	0.000	0.000	0.000	0.000
36	E	46	ALA	0	0.011	-0.009	8.053	0.042	0.042	0.000	0.000	0.000	0.000
37	E	47	GLY	0	0.009	0.012	10.650	0.022	0.022	0.000	0.000	0.000	0.000
38	E	48	VAL	0	-0.060	-0.040	11.883	-0.060	-0.060	0.000	0.000	0.000	0.000
39	E	49	ALA	0	0.027	0.006	15.242	0.036	0.036	0.000	0.000	0.000	0.000
40	E	50	ALA	0	0.011	0.015	18.004	-0.029	-0.029	0.000	0.000	0.000	0.000
41	E	51	SER	0	0.012	0.006	21.399	0.004	0.004	0.000	0.000	0.000	0.000
42	E	52	ARG	1	0.840	0.889	24.869	-0.089	-0.089	0.000	0.000	0.000	0.000
43	E	53	ILE	0	-0.006	0.016	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	54	THR	0	0.018	0.006	31.329	-0.012	-0.012	0.000	0.000	0.000	0.000
45	E	55	ILE	0	-0.029	0.010	34.796	0.002	0.002	0.000	0.000	0.000	0.000
46	E	56	GLN	0	0.036	0.008	37.742	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	57	ARG	1	0.980	0.982	41.246	-0.050	-0.050	0.000	0.000	0.000	0.000
48	E	58	ASN	0	0.037	0.009	44.112	0.000	0.000	0.000	0.000	0.000	0.000
49	E	59	GLY	0	0.025	0.016	40.953	0.003	0.003	0.000	0.000	0.000	0.000
50	E	60	LEU	0	-0.009	-0.006	39.384	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	61	HIS	0	-0.062	-0.017	30.901	-0.005	-0.005	0.000	0.000	0.000	0.000
52	E	62	LEU	0	0.011	-0.008	35.980	0.001	0.001	0.000	0.000	0.000	0.000
53	E	63	PRO	0	-0.007	-0.009	34.643	0.009	0.009	0.000	0.000	0.000	0.000
54	E	64	SER	0	-0.013	-0.012	30.300	0.011	0.011	0.000	0.000	0.000	0.000
55	E	65	TYR	0	0.040	0.026	27.552	-0.015	-0.015	0.000	0.000	0.000	0.000
56	E	66	SER	0	0.029	0.036	22.690	0.012	0.012	0.000	0.000	0.000	0.000
57	E	67	ASN	0	0.002	-0.013	18.871	-0.078	-0.078	0.000	0.000	0.000	0.000
58	E	68	ALA	0	0.013	0.001	19.322	0.034	0.034	0.000	0.000	0.000	0.000
59	E	69	PRO	0	-0.031	0.015	19.755	-0.043	-0.043	0.000	0.000	0.000	0.000
60	E	70	GLN	0	0.037	-0.009	21.458	0.015	0.015	0.000	0.000	0.000	0.000
61	E	71	LEU	0	-0.034	-0.006	23.437	-0.023	-0.023	0.000	0.000	0.000	0.000
62	E	72	ILE	0	-0.018	-0.013	25.324	0.002	0.002	0.000	0.000	0.000	0.000
63	E	73	TYR	0	0.015	0.031	27.976	-0.015	-0.015	0.000	0.000	0.000	0.000
64	E	74	ILE	0	-0.008	-0.017	29.494	0.002	0.002	0.000	0.000	0.000	0.000
65	E	75	VAL	0	0.000	-0.016	30.844	-0.009	-0.009	0.000	0.000	0.000	0.000
66	E	76	GLN	0	0.024	0.009	33.388	-0.013	-0.013	0.000	0.000	0.000	0.000
67	E	77	GLY	0	0.048	0.053	37.114	0.007	0.007	0.000	0.000	0.000	0.000
68	E	78	ARG	1	0.862	0.884	39.540	-0.051	-0.051	0.000	0.000	0.000	0.000
69	E	79	GLY	0	0.027	0.037	40.551	0.000	0.000	0.000	0.000	0.000	0.000
70	E	80	VAL	0	-0.022	0.004	40.405	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	81	LEU	0	-0.008	-0.007	33.213	0.004	0.004	0.000	0.000	0.000	0.000
72	E	82	GLY	0	0.030	0.009	37.696	-0.006	-0.006	0.000	0.000	0.000	0.000
73	E	83	ALA	0	-0.041	-0.019	34.467	0.009	0.009	0.000	0.000	0.000	0.000
74	E	84	VAL	0	-0.002	0.006	35.219	-0.008	-0.008	0.000	0.000	0.000	0.000
75	E	85	PHE	0	-0.015	-0.025	32.939	0.012	0.012	0.000	0.000	0.000	0.000
76	E	86	SER	0	-0.001	-0.020	35.395	-0.009	-0.009	0.000	0.000	0.000	0.000
77	E	87	GLY	0	0.033	0.015	37.564	0.001	0.001	0.000	0.000	0.000	0.000
78	E	88	CYS	0	-0.058	-0.012	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	89	PRO	0	0.046	0.018	41.622	0.001	0.001	0.000	0.000	0.000	0.000
80	E	90	GLU	-1	-0.962	-0.981	44.081	0.108	0.108	0.000	0.000	0.000	0.000
81	E	91	THR	0	-0.027	-0.017	44.631	-0.004	-0.004	0.000	0.000	0.000	0.000
82	E	92	PHE	0	-0.017	-0.004	45.416	-0.004	-0.004	0.000	0.000	0.000	0.000
83	E	93	GLU	-1	-0.906	-0.968	48.327	0.075	0.075	0.000	0.000	0.000	0.000
84	E	94	GLU	-1	-0.879	-0.939	51.482	0.060	0.060	0.000	0.000	0.000	0.000
85	E	95	SER	0	-0.048	-0.024	54.814	0.000	0.000	0.000	0.000	0.000	0.000
86	E	96	GLN	0	-0.029	-0.011	57.860	-0.001	-0.001	0.000	0.000	0.000	0.000
87	E	167	LEU	0	-0.034	-0.019	55.268	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	168	ASP	-1	-0.906	-0.954	49.668	0.086	0.086	0.000	0.000	0.000	0.000
89	E	169	ARG	1	0.966	0.977	48.990	-0.081	-0.081	0.000	0.000	0.000	0.000
90	E	170	HIS	0	0.028	0.021	44.399	0.002	0.002	0.000	0.000	0.000	0.000
91	E	171	GLN	0	0.077	0.029	39.485	0.003	0.003	0.000	0.000	0.000	0.000
92	E	172	LYS	1	0.903	0.974	40.822	-0.085	-0.085	0.000	0.000	0.000	0.000
93	E	173	THR	0	0.035	0.036	40.737	0.008	0.008	0.000	0.000	0.000	0.000
94	E	174	ARG	1	0.865	0.934	36.624	-0.119	-0.119	0.000	0.000	0.000	0.000
95	E	175	ARG	1	0.994	1.021	39.818	-0.055	-0.055	0.000	0.000	0.000	0.000
96	E	176	ILE	0	-0.015	0.004	35.693	-0.002	-0.002	0.000	0.000	0.000	0.000
97	E	177	ARG	1	0.953	0.932	37.468	-0.057	-0.057	0.000	0.000	0.000	0.000
98	E	178	GLU	-1	-0.900	-0.925	36.210	0.043	0.043	0.000	0.000	0.000	0.000
99	E	179	GLY	0	-0.023	-0.015	34.130	-0.005	-0.005	0.000	0.000	0.000	0.000
100	E	180	ASP	-1	-0.888	-0.950	33.785	0.070	0.070	0.000	0.000	0.000	0.000
101	E	181	VAL	0	0.023	0.019	28.126	0.003	0.003	0.000	0.000	0.000	0.000
102	E	182	VAL	0	-0.040	-0.044	30.133	-0.004	-0.004	0.000	0.000	0.000	0.000
103	E	183	ALA	0	0.030	0.013	27.738	0.011	0.011	0.000	0.000	0.000	0.000
104	E	184	ILE	0	-0.044	-0.017	27.315	-0.011	-0.011	0.000	0.000	0.000	0.000
105	E	185	PRO	0	0.009	-0.003	25.966	0.021	0.021	0.000	0.000	0.000	0.000
106	E	186	ALA	0	0.057	0.033	23.012	-0.004	-0.004	0.000	0.000	0.000	0.000
107	E	187	GLY	0	-0.030	-0.016	25.126	-0.011	-0.011	0.000	0.000	0.000	0.000
108	E	188	VAL	0	-0.045	-0.012	27.770	-0.020	-0.020	0.000	0.000	0.000	0.000
109	E	189	ALA	0	0.003	-0.011	30.126	0.007	0.007	0.000	0.000	0.000	0.000
110	E	190	TYR	0	-0.012	-0.025	29.372	-0.008	-0.008	0.000	0.000	0.000	0.000
111	E	191	TRP	0	0.063	0.050	34.007	0.007	0.007	0.000	0.000	0.000	0.000
112	E	192	SER	0	-0.011	-0.002	34.704	-0.007	-0.007	0.000	0.000	0.000	0.000
113	E	193	TYR	0	0.067	0.014	37.173	0.003	0.003	0.000	0.000	0.000	0.000
114	E	194	ASN	0	-0.121	-0.069	40.175	-0.006	-0.006	0.000	0.000	0.000	0.000
115	E	195	ASP	-1	-0.896	-0.970	41.517	0.065	0.065	0.000	0.000	0.000	0.000
116	E	196	GLY	0	-0.034	0.007	43.579	-0.004	-0.004	0.000	0.000	0.000	0.000
117	E	197	ASP	-1	-0.879	-0.939	45.093	0.047	0.047	0.000	0.000	0.000	0.000
118	E	198	GLN	0	-0.040	-0.025	41.922	-0.002	-0.002	0.000	0.000	0.000	0.000
119	E	199	GLU	-1	-0.937	-0.965	38.828	0.068	0.068	0.000	0.000	0.000	0.000
120	E	200	LEU	0	-0.061	-0.012	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	201	VAL	0	0.036	0.010	32.574	0.007	0.007	0.000	0.000	0.000	0.000
122	E	202	ALA	0	0.001	-0.007	30.828	-0.007	-0.007	0.000	0.000	0.000	0.000
123	E	203	VAL	0	0.006	0.027	25.665	0.007	0.007	0.000	0.000	0.000	0.000
124	E	204	ASN	0	-0.074	-0.047	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
125	E	205	LEU	0	0.020	0.005	20.061	0.008	0.008	0.000	0.000	0.000	0.000
126	E	206	PHE	0	-0.001	-0.008	19.562	-0.007	-0.007	0.000	0.000	0.000	0.000
127	E	207	HIS	0	0.025	0.018	15.020	0.053	0.053	0.000	0.000	0.000	0.000
128	E	208	VAL	0	0.022	-0.010	13.533	-0.009	-0.009	0.000	0.000	0.000	0.000
129	E	209	SER	0	0.025	0.038	11.651	0.087	0.087	0.000	0.000	0.000	0.000
130	E	210	SER	0	-0.029	0.004	13.536	-0.041	-0.041	0.000	0.000	0.000	0.000
131	E	211	ASP	-1	-0.871	-0.945	16.251	0.576	0.576	0.000	0.000	0.000	0.000
132	E	212	HIS	0	-0.095	-0.053	17.651	-0.007	-0.007	0.000	0.000	0.000	0.000
133	E	213	ASN	0	-0.047	-0.030	16.094	-0.089	-0.089	0.000	0.000	0.000	0.000
134	E	214	GLN	0	-0.008	-0.010	17.112	0.078	0.078	0.000	0.000	0.000	0.000
135	E	215	LEU	0	-0.089	-0.027	17.955	0.008	0.008	0.000	0.000	0.000	0.000
136	E	216	ASP	-1	-0.766	-0.894	14.166	0.983	0.983	0.000	0.000	0.000	0.000
137	E	217	GLN	0	0.028	0.020	10.087	-0.140	-0.140	0.000	0.000	0.000	0.000
138	E	218	ASN	0	-0.028	-0.005	13.117	-0.012	-0.012	0.000	0.000	0.000	0.000
139	E	219	PRO	0	-0.021	0.008	16.349	-0.044	-0.044	0.000	0.000	0.000	0.000
140	E	220	ARG	1	0.861	0.911	18.333	-0.680	-0.680	0.000	0.000	0.000	0.000
141	E	221	LYS	1	0.895	0.951	22.711	-0.256	-0.256	0.000	0.000	0.000	0.000
142	E	222	PHE	0	-0.045	-0.012	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
143	E	223	TYR	0	-0.011	-0.035	28.828	-0.018	-0.018	0.000	0.000	0.000	0.000
144	E	224	LEU	0	-0.001	-0.011	32.249	0.003	0.003	0.000	0.000	0.000	0.000
145	E	225	ALA	0	-0.005	-0.013	35.408	-0.011	-0.011	0.000	0.000	0.000	0.000
146	E	226	GLY	0	0.046	0.024	36.564	0.005	0.005	0.000	0.000	0.000	0.000
147	E	227	ASN	0	-0.021	0.007	35.761	0.021	0.021	0.000	0.000	0.000	0.000
148	E	228	PRO	0	-0.061	-0.032	32.284	-0.006	-0.006	0.000	0.000	0.000	0.000
149	E	229	GLU	-1	-0.882	-0.932	31.058	0.183	0.183	0.000	0.000	0.000	0.000
150	E	230	ASN	0	-0.063	-0.051	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
151	E	231	GLU	-1	-0.778	-0.875	26.069	0.227	0.227	0.000	0.000	0.000	0.000
152	E	232	PHE	0	-0.005	-0.004	20.821	-0.001	-0.001	0.000	0.000	0.000	0.000
153	E	233	ASN	0	0.002	-0.031	21.781	0.011	0.011	0.000	0.000	0.000	0.000
154	E	234	GLN	0	0.031	0.004	22.494	-0.028	-0.028	0.000	0.000	0.000	0.000
155	E	235	GLN	0	-0.003	0.006	24.115	0.013	0.013	0.000	0.000	0.000	0.000
156	E	236	GLY	0	0.041	0.036	24.571	-0.015	-0.015	0.000	0.000	0.000	0.000
157	E	237	GLN	0	-0.055	-0.017	19.005	0.048	0.048	0.000	0.000	0.000	0.000
158	E	268	GLY	0	0.027	0.016	31.203	0.007	0.007	0.000	0.000	0.000	0.000
159	E	269	ASN	0	0.012	-0.013	32.164	-0.018	-0.018	0.000	0.000	0.000	0.000
160	E	270	ASN	0	-0.058	0.001	32.494	0.019	0.019	0.000	0.000	0.000	0.000
161	E	271	VAL	0	0.058	0.027	31.399	0.002	0.002	0.000	0.000	0.000	0.000
162	E	272	PHE	0	0.024	0.013	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
163	E	273	SER	0	-0.102	-0.069	35.246	-0.002	-0.002	0.000	0.000	0.000	0.000
164	E	274	GLY	0	0.022	0.004	34.689	0.001	0.001	0.000	0.000	0.000	0.000
165	E	275	PHE	0	-0.057	-0.032	35.301	0.001	0.001	0.000	0.000	0.000	0.000
166	E	276	ASN	0	0.024	-0.003	38.490	-0.011	-0.011	0.000	0.000	0.000	0.000
167	E	277	THR	0	0.031	-0.003	41.731	-0.005	-0.005	0.000	0.000	0.000	0.000
168	E	278	GLN	0	0.006	0.024	43.949	-0.007	-0.007	0.000	0.000	0.000	0.000
169	E	279	LEU	0	0.020	0.012	41.464	-0.003	-0.003	0.000	0.000	0.000	0.000
170	E	280	LEU	0	-0.026	-0.002	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
171	E	281	ALA	0	0.064	0.021	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
172	E	282	GLN	0	-0.034	-0.008	46.983	-0.003	-0.003	0.000	0.000	0.000	0.000
173	E	283	ALA	0	-0.067	-0.031	43.672	-0.003	-0.003	0.000	0.000	0.000	0.000
174	E	284	LEU	0	-0.027	-0.030	43.368	-0.002	-0.002	0.000	0.000	0.000	0.000
175	E	285	ASN	0	-0.079	-0.018	46.451	-0.007	-0.007	0.000	0.000	0.000	0.000
176	E	286	VAL	0	0.000	-0.014	48.161	-0.005	-0.005	0.000	0.000	0.000	0.000
177	E	287	ASN	0	-0.002	0.005	49.776	0.005	0.005	0.000	0.000	0.000	0.000
178	E	288	GLU	-1	-0.812	-0.917	48.881	0.106	0.106	0.000	0.000	0.000	0.000
179	E	289	GLU	-1	-0.897	-0.944	48.465	0.098	0.098	0.000	0.000	0.000	0.000
180	E	290	THR	0	-0.062	-0.058	49.023	0.001	0.001	0.000	0.000	0.000	0.000
181	E	291	ALA	0	0.079	0.060	45.055	0.004	0.004	0.000	0.000	0.000	0.000
182	E	292	ARG	1	0.679	0.788	44.348	-0.108	-0.108	0.000	0.000	0.000	0.000
183	E	293	ASN	0	0.021	0.083	43.873	0.009	0.009	0.000	0.000	0.000	0.000
184	E	294	LEU	0	0.139	0.066	40.949	0.002	0.002	0.000	0.000	0.000	0.000
185	E	295	GLN	0	-0.083	-0.059	39.440	0.009	0.009	0.000	0.000	0.000	0.000
186	E	296	GLY	0	0.020	0.038	39.391	0.006	0.006	0.000	0.000	0.000	0.000
187	E	297	GLN	0	0.044	0.018	39.639	0.002	0.002	0.000	0.000	0.000	0.000
188	E	298	ASN	0	-0.075	-0.041	41.035	0.002	0.002	0.000	0.000	0.000	0.000
189	E	299	ASP	-1	-0.850	-0.912	40.546	0.122	0.122	0.000	0.000	0.000	0.000
190	E	300	ASN	0	-0.010	-0.011	40.408	0.013	0.013	0.000	0.000	0.000	0.000
191	E	301	ARG	1	0.852	0.928	40.189	-0.118	-0.118	0.000	0.000	0.000	0.000
192	E	302	ASN	0	0.071	0.036	34.661	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	303	GLN	0	-0.005	-0.021	31.190	-0.020	-0.020	0.000	0.000	0.000	0.000
194	E	304	ILE	0	-0.029	-0.003	34.171	-0.002	-0.002	0.000	0.000	0.000	0.000
195	E	305	ILE	0	-0.012	0.004	37.460	-0.004	-0.004	0.000	0.000	0.000	0.000
196	E	306	GLN	0	0.007	0.007	41.202	-0.006	-0.006	0.000	0.000	0.000	0.000
197	E	307	VAL	0	-0.002	0.001	44.507	0.002	0.002	0.000	0.000	0.000	0.000
198	E	308	ARG	1	0.927	0.961	46.853	-0.070	-0.070	0.000	0.000	0.000	0.000
199	E	309	GLY	0	-0.023	-0.006	50.568	-0.001	-0.001	0.000	0.000	0.000	0.000
200	E	310	ASN	0	0.038	0.006	49.899	0.002	0.002	0.000	0.000	0.000	0.000
201	E	311	LEU	0	-0.055	-0.019	44.572	0.001	0.001	0.000	0.000	0.000	0.000
202	E	312	ASP	-1	-0.879	-0.939	48.608	0.062	0.062	0.000	0.000	0.000	0.000
203	E	313	PHE	0	-0.026	-0.020	45.446	0.003	0.003	0.000	0.000	0.000	0.000
204	E	314	VAL	0	0.008	0.031	48.836	-0.004	-0.004	0.000	0.000	0.000	0.000
205	E	315	GLN	0	-0.062	-0.032	46.199	0.001	0.001	0.000	0.000	0.000	0.000
206	E	316	PRO	0	0.028	-0.002	47.577	-0.002	-0.002	0.000	0.000	0.000	0.000
207	E	317	PRO	0	-0.091	-0.035	49.531	-0.003	-0.003	0.000	0.000	0.000	0.000
208	E	318	ARG	1	0.997	1.004	51.842	-0.041	-0.041	0.000	0.000	0.000	0.000
209	E	349	LEU	0	0.015	0.021	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
210	E	350	GLU	-1	-0.899	-0.990	41.637	0.094	0.094	0.000	0.000	0.000	0.000
211	E	351	GLU	-1	-0.953	-0.956	43.543	0.067	0.067	0.000	0.000	0.000	0.000
212	E	352	THR	0	-0.026	-0.028	40.595	0.001	0.001	0.000	0.000	0.000	0.000
213	E	353	PHE	0	0.017	0.000	37.176	0.002	0.002	0.000	0.000	0.000	0.000
214	E	355	SER	0	-0.052	-0.013	39.512	0.001	0.001	0.000	0.000	0.000	0.000
215	E	356	LEU	0	-0.029	0.009	32.689	-0.006	-0.006	0.000	0.000	0.000	0.000
216	E	357	ARG	1	0.861	0.929	35.132	-0.073	-0.073	0.000	0.000	0.000	0.000
217	E	358	LEU	0	0.056	0.016	32.227	0.003	0.003	0.000	0.000	0.000	0.000
218	E	359	LYS	1	0.846	0.934	32.096	-0.071	-0.071	0.000	0.000	0.000	0.000
219	E	360	GLU	-1	-0.888	-0.965	32.832	0.052	0.052	0.000	0.000	0.000	0.000
220	E	361	ASN	0	-0.128	-0.072	33.552	-0.004	-0.004	0.000	0.000	0.000	0.000
221	E	362	ILE	0	0.056	0.035	29.341	-0.004	-0.004	0.000	0.000	0.000	0.000
222	E	363	GLY	0	0.022	0.006	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
223	E	364	ASN	0	-0.104	-0.069	35.345	-0.004	-0.004	0.000	0.000	0.000	0.000
224	E	365	PRO	0	-0.012	-0.026	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
225	E	366	GLU	-1	-0.845	-0.920	39.497	0.017	0.017	0.000	0.000	0.000	0.000
226	E	367	ARG	1	0.888	0.949	37.112	-0.042	-0.042	0.000	0.000	0.000	0.000
227	E	368	ALA	0	-0.050	0.003	35.537	0.002	0.002	0.000	0.000	0.000	0.000
228	E	369	ASP	-1	-0.822	-0.928	33.194	0.016	0.016	0.000	0.000	0.000	0.000
229	E	370	ILE	0	-0.015	-0.004	31.192	-0.006	-0.006	0.000	0.000	0.000	0.000
230	E	371	PHE	0	-0.012	-0.034	35.193	0.002	0.002	0.000	0.000	0.000	0.000
231	E	372	SER	0	0.003	0.011	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
232	E	373	PRO	0	0.030	0.005	39.515	-0.002	-0.002	0.000	0.000	0.000	0.000
233	E	374	ARG	1	0.918	0.955	41.540	0.028	0.028	0.000	0.000	0.000	0.000
234	E	375	ALA	0	-0.004	0.012	36.265	-0.004	-0.004	0.000	0.000	0.000	0.000
235	E	376	GLY	0	0.070	0.033	35.241	-0.002	-0.002	0.000	0.000	0.000	0.000
236	E	377	ARG	1	0.863	0.953	35.201	-0.009	-0.009	0.000	0.000	0.000	0.000
237	E	378	ILE	0	0.028	0.010	28.864	0.002	0.002	0.000	0.000	0.000	0.000
238	E	379	SER	0	0.055	0.055	31.532	-0.002	-0.002	0.000	0.000	0.000	0.000
239	E	380	THR	0	-0.028	-0.015	27.801	0.000	0.000	0.000	0.000	0.000	0.000
240	E	381	LEU	0	-0.023	0.007	27.905	0.003	0.003	0.000	0.000	0.000	0.000
241	E	382	ASN	0	0.058	-0.007	26.321	0.009	0.009	0.000	0.000	0.000	0.000
242	E	383	SER	0	-0.001	-0.016	26.877	0.004	0.004	0.000	0.000	0.000	0.000
243	E	384	HIS	0	-0.069	-0.013	29.056	0.000	0.000	0.000	0.000	0.000	0.000
244	E	385	ASN	0	-0.029	-0.001	31.029	-0.004	-0.004	0.000	0.000	0.000	0.000
245	E	386	LEU	0	0.012	-0.007	29.632	0.000	0.000	0.000	0.000	0.000	0.000
246	E	387	PRO	0	0.004	-0.016	30.196	0.008	0.008	0.000	0.000	0.000	0.000
247	E	388	ILE	0	0.004	-0.008	28.739	0.004	0.004	0.000	0.000	0.000	0.000
248	E	389	LEU	0	-0.006	0.025	25.370	0.015	0.015	0.000	0.000	0.000	0.000
249	E	390	ARG	1	0.986	1.005	24.942	-0.092	-0.092	0.000	0.000	0.000	0.000
250	E	391	PHE	0	-0.078	-0.030	24.981	0.011	0.011	0.000	0.000	0.000	0.000
251	E	392	LEU	0	0.013	-0.029	22.864	0.008	0.008	0.000	0.000	0.000	0.000
252	E	393	ARG	1	0.868	0.963	19.581	-0.164	-0.164	0.000	0.000	0.000	0.000
253	E	394	LEU	0	0.041	0.026	19.174	0.021	0.021	0.000	0.000	0.000	0.000
254	E	395	SER	0	-0.028	-0.003	21.933	-0.023	-0.023	0.000	0.000	0.000	0.000
255	E	396	ALA	0	-0.031	-0.022	22.812	0.010	0.010	0.000	0.000	0.000	0.000
256	E	397	GLU	-1	-0.786	-0.836	25.016	-0.032	-0.032	0.000	0.000	0.000	0.000
257	E	398	ARG	1	0.852	0.941	26.957	-0.017	-0.017	0.000	0.000	0.000	0.000
258	E	399	GLY	0	0.016	0.021	29.486	-0.004	-0.004	0.000	0.000	0.000	0.000
259	E	400	PHE	0	-0.036	-0.045	31.009	0.003	0.003	0.000	0.000	0.000	0.000
260	E	401	PHE	0	-0.055	0.005	30.021	-0.004	-0.004	0.000	0.000	0.000	0.000
261	E	402	TYR	0	-0.064	-0.039	34.250	0.002	0.002	0.000	0.000	0.000	0.000
262	E	403	ARG	1	0.926	0.941	36.848	0.018	0.018	0.000	0.000	0.000	0.000
263	E	404	ASN	0	-0.012	0.007	35.297	0.001	0.001	0.000	0.000	0.000	0.000
264	E	405	GLY	0	0.059	0.048	35.181	-0.001	-0.001	0.000	0.000	0.000	0.000
265	E	406	ILE	0	0.008	-0.023	30.324	-0.004	-0.004	0.000	0.000	0.000	0.000
266	E	407	TYR	0	-0.005	-0.045	26.165	0.000	0.000	0.000	0.000	0.000	0.000
267	E	408	SER	0	-0.095	-0.082	27.762	-0.013	-0.013	0.000	0.000	0.000	0.000
268	E	409	PRO	0	0.045	0.043	25.661	0.001	0.001	0.000	0.000	0.000	0.000
269	E	410	HIS	0	-0.034	-0.031	22.727	0.011	0.011	0.000	0.000	0.000	0.000
270	E	411	TRP	0	0.053	0.037	18.184	-0.010	-0.010	0.000	0.000	0.000	0.000
271	E	412	ASN	0	-0.012	-0.004	17.269	0.042	0.042	0.000	0.000	0.000	0.000
272	E	413	VAL	0	-0.029	-0.018	17.509	-0.034	-0.034	0.000	0.000	0.000	0.000
273	E	414	ASN	0	0.076	0.043	16.561	-0.035	-0.035	0.000	0.000	0.000	0.000
274	E	415	ALA	0	0.001	-0.001	15.430	0.045	0.045	0.000	0.000	0.000	0.000
275	E	416	HIS	0	0.080	0.063	9.589	-0.149	-0.149	0.000	0.000	0.000	0.000
276	E	417	SER	0	0.004	-0.011	14.919	0.039	0.039	0.000	0.000	0.000	0.000
277	E	418	VAL	0	0.005	0.021	16.263	-0.034	-0.034	0.000	0.000	0.000	0.000
278	E	419	VAL	0	-0.025	-0.017	18.674	0.014	0.014	0.000	0.000	0.000	0.000
279	E	420	TYR	0	0.048	0.021	22.128	0.002	0.002	0.000	0.000	0.000	0.000
280	E	421	VAL	0	0.003	0.017	24.989	-0.002	-0.002	0.000	0.000	0.000	0.000
281	E	422	ILE	0	-0.008	0.001	27.900	0.005	0.005	0.000	0.000	0.000	0.000
282	E	423	ARG	1	0.896	0.930	30.933	0.000	0.000	0.000	0.000	0.000	0.000
283	E	424	GLY	0	-0.043	-0.013	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
284	E	425	ASN	0	0.038	0.008	31.221	0.002	0.002	0.000	0.000	0.000	0.000
285	E	426	ALA	0	0.065	0.003	28.399	0.004	0.004	0.000	0.000	0.000	0.000
286	E	427	ARG	1	0.898	0.983	26.412	0.149	0.149	0.000	0.000	0.000	0.000
287	E	428	VAL	0	-0.028	-0.028	21.822	0.005	0.005	0.000	0.000	0.000	0.000
288	E	429	GLN	0	-0.018	-0.010	21.557	0.009	0.009	0.000	0.000	0.000	0.000
289	E	430	VAL	0	-0.013	-0.008	15.993	0.019	0.019	0.000	0.000	0.000	0.000
290	E	431	VAL	0	-0.012	-0.011	16.678	-0.027	-0.027	0.000	0.000	0.000	0.000
291	E	432	ASN	0	0.062	0.028	11.700	0.074	0.074	0.000	0.000	0.000	0.000
292	E	433	GLU	-1	-0.936	-0.984	9.421	-0.961	-0.961	0.000	0.000	0.000	0.000
293	E	434	ASN	0	-0.044	-0.021	11.450	0.082	0.082	0.000	0.000	0.000	0.000
294	E	435	GLY	0	-0.029	-0.002	15.100	0.029	0.029	0.000	0.000	0.000	0.000
295	E	436	ASP	-1	-0.893	-0.939	14.713	-0.515	-0.515	0.000	0.000	0.000	0.000
296	E	437	ALA	0	-0.028	-0.035	15.977	-0.020	-0.020	0.000	0.000	0.000	0.000
297	E	438	ILE	0	-0.032	-0.006	11.290	0.033	0.033	0.000	0.000	0.000	0.000
298	E	439	LEU	0	0.001	-0.007	15.011	0.015	0.015	0.000	0.000	0.000	0.000
299	E	440	ASP	-1	-0.871	-0.936	18.062	-0.184	-0.184	0.000	0.000	0.000	0.000
300	E	441	GLN	0	0.045	0.028	21.711	-0.007	-0.007	0.000	0.000	0.000	0.000
301	E	442	GLU	-1	-0.982	-1.003	24.067	-0.069	-0.069	0.000	0.000	0.000	0.000
302	E	443	VAL	0	-0.059	-0.004	23.491	0.008	0.008	0.000	0.000	0.000	0.000
303	E	444	GLN	0	0.029	-0.011	26.302	0.007	0.007	0.000	0.000	0.000	0.000
304	E	445	GLN	0	-0.038	-0.042	28.376	0.010	0.010	0.000	0.000	0.000	0.000
305	E	446	GLY	0	-0.025	0.004	29.172	0.000	0.000	0.000	0.000	0.000	0.000
306	E	447	GLN	0	0.062	0.034	24.626	0.004	0.004	0.000	0.000	0.000	0.000
307	E	448	LEU	0	-0.015	-0.001	19.139	0.004	0.004	0.000	0.000	0.000	0.000
308	E	449	PHE	0	-0.014	-0.030	19.408	-0.011	-0.011	0.000	0.000	0.000	0.000
309	E	450	ILE	0	0.010	0.003	13.742	0.035	0.035	0.000	0.000	0.000	0.000
310	E	451	VAL	0	-0.013	0.007	16.349	-0.058	-0.058	0.000	0.000	0.000	0.000
311	E	452	PRO	0	0.022	0.006	11.116	0.059	0.059	0.000	0.000	0.000	0.000
312	E	453	GLN	0	0.060	0.015	11.387	0.011	0.011	0.000	0.000	0.000	0.000
313	E	454	ASN	0	-0.055	-0.029	12.845	-0.036	-0.036	0.000	0.000	0.000	0.000
314	E	455	HIS	0	-0.048	-0.001	10.770	-0.088	-0.088	0.000	0.000	0.000	0.000
315	E	456	GLY	0	-0.036	-0.008	15.939	0.057	0.057	0.000	0.000	0.000	0.000
316	E	457	VAL	0	0.010	-0.004	19.262	-0.015	-0.015	0.000	0.000	0.000	0.000
317	E	458	ILE	0	-0.022	0.002	21.639	0.023	0.023	0.000	0.000	0.000	0.000
318	E	459	GLN	0	0.040	-0.010	24.648	0.008	0.008	0.000	0.000	0.000	0.000
319	E	460	GLN	0	-0.016	-0.001	27.233	0.012	0.012	0.000	0.000	0.000	0.000
320	E	461	ALA	0	-0.026	0.015	30.712	0.001	0.001	0.000	0.000	0.000	0.000
321	E	462	GLY	0	0.061	0.038	32.827	-0.004	-0.004	0.000	0.000	0.000	0.000
322	E	463	ASN	0	-0.025	-0.026	34.672	0.000	0.000	0.000	0.000	0.000	0.000
323	E	464	GLN	0	0.005	-0.010	37.092	0.002	0.002	0.000	0.000	0.000	0.000
324	E	465	GLY	0	-0.030	-0.007	35.991	0.005	0.005	0.000	0.000	0.000	0.000
325	E	466	PHE	0	0.003	-0.008	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
326	E	467	GLU	-1	-0.829	-0.877	32.141	0.012	0.012	0.000	0.000	0.000	0.000
327	E	468	TYR	0	-0.071	-0.066	26.016	-0.002	-0.002	0.000	0.000	0.000	0.000
328	E	469	PHE	0	0.048	0.009	24.390	0.000	0.000	0.000	0.000	0.000	0.000
329	E	470	ALA	0	0.009	-0.008	22.489	-0.003	-0.003	0.000	0.000	0.000	0.000
330	E	471	PHE	0	0.004	-0.002	18.106	0.002	0.002	0.000	0.000	0.000	0.000
331	E	472	LYS	1	0.932	0.958	18.791	0.007	0.007	0.000	0.000	0.000	0.000
332	E	473	THR	0	0.014	0.010	14.390	-0.012	-0.012	0.000	0.000	0.000	0.000
333	E	474	GLU	-1	-0.811	-0.918	16.245	0.181	0.181	0.000	0.000	0.000	0.000
334	E	475	GLU	-1	-0.858	-0.910	18.762	0.099	0.099	0.000	0.000	0.000	0.000
335	E	476	ASN	0	-0.012	0.000	22.309	-0.008	-0.008	0.000	0.000	0.000	0.000
336	E	477	ALA	0	-0.025	-0.004	20.577	-0.017	-0.017	0.000	0.000	0.000	0.000
337	E	478	PHE	0	-0.052	-0.025	21.615	-0.006	-0.006	0.000	0.000	0.000	0.000
338	E	479	ILE	0	-0.004	-0.002	21.480	-0.011	-0.011	0.000	0.000	0.000	0.000
339	E	480	ASN	0	0.000	0.009	22.636	0.015	0.015	0.000	0.000	0.000	0.000
340	E	481	THR	0	0.024	0.013	23.822	-0.015	-0.015	0.000	0.000	0.000	0.000
341	E	482	LEU	0	0.044	0.008	23.403	0.002	0.002	0.000	0.000	0.000	0.000
342	E	483	ALA	0	0.009	-0.010	27.496	-0.004	-0.004	0.000	0.000	0.000	0.000
343	E	484	GLY	0	0.023	0.036	30.729	0.007	0.007	0.000	0.000	0.000	0.000
344	E	485	ARG	1	0.885	0.960	33.471	0.046	0.046	0.000	0.000	0.000	0.000
345	E	486	THR	0	0.034	-0.002	31.313	0.004	0.004	0.000	0.000	0.000	0.000
346	E	487	SER	0	-0.080	-0.003	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
347	E	488	PHE	0	0.138	0.029	26.435	0.004	0.004	0.000	0.000	0.000	0.000
348	E	489	LEU	0	0.022	0.020	28.566	0.003	0.003	0.000	0.000	0.000	0.000
349	E	490	ARG	1	0.884	0.947	30.989	0.074	0.074	0.000	0.000	0.000	0.000
350	E	491	ALA	0	-0.018	-0.013	30.455	0.007	0.007	0.000	0.000	0.000	0.000
351	E	492	LEU	0	-0.036	0.004	28.502	0.000	0.000	0.000	0.000	0.000	0.000
352	E	493	PRO	0	0.029	0.000	32.547	0.006	0.006	0.000	0.000	0.000	0.000
353	E	494	ASP	-1	-0.823	-0.931	35.383	-0.095	-0.095	0.000	0.000	0.000	0.000
354	E	495	GLU	-1	-0.853	-0.931	36.604	-0.106	-0.106	0.000	0.000	0.000	0.000
355	E	496	VAL	0	0.006	0.015	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
356	E	497	LEU	0	0.012	0.004	31.802	-0.009	-0.009	0.000	0.000	0.000	0.000
357	E	498	ALA	0	-0.021	-0.010	33.440	-0.006	-0.006	0.000	0.000	0.000	0.000
358	E	499	ASN	0	-0.074	-0.056	34.340	-0.007	-0.007	0.000	0.000	0.000	0.000
359	E	500	ALA	0	-0.010	0.023	29.531	-0.007	-0.007	0.000	0.000	0.000	0.000
360	E	501	TYR	0	-0.022	-0.013	27.816	-0.014	-0.014	0.000	0.000	0.000	0.000
361	E	502	GLN	0	-0.054	-0.011	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
362	E	503	ILE	0	0.001	0.015	34.761	0.004	0.004	0.000	0.000	0.000	0.000
363	E	504	SER	0	-0.056	-0.036	37.508	0.004	0.004	0.000	0.000	0.000	0.000
364	E	505	ARG	1	0.933	0.944	39.908	0.098	0.098	0.000	0.000	0.000	0.000
365	E	506	GLU	-1	-0.954	-0.987	41.409	-0.076	-0.076	0.000	0.000	0.000	0.000
366	E	507	GLN	0	0.117	0.049	38.105	0.000	0.000	0.000	0.000	0.000	0.000
367	E	508	ALA	0	0.053	0.040	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
368	E	509	ARG	1	0.987	0.997	37.365	0.074	0.074	0.000	0.000	0.000	0.000
369	E	510	GLN	0	-0.010	-0.005	39.141	0.005	0.005	0.000	0.000	0.000	0.000
370	E	511	LEU	0	-0.021	-0.017	32.849	0.002	0.002	0.000	0.000	0.000	0.000
371	E	512	LYS	1	0.805	0.923	35.170	0.096	0.096	0.000	0.000	0.000	0.000
372	E	513	TYR	0	-0.067	-0.046	36.467	0.002	0.002	0.000	0.000	0.000	0.000
373	E	514	ASN	0	0.022	0.035	38.478	0.008	0.008	0.000	0.000	0.000	0.000
374	E	515	ARG	1	0.864	0.920	35.342	0.072	0.072	0.000	0.000	0.000	0.000
375	E	516	GLN	0	0.019	0.022	37.569	0.001	0.001	0.000	0.000	0.000	0.000
376	E	517	GLU	-1	-0.823	-0.958	34.323	-0.055	-0.055	0.000	0.000	0.000	0.000
377	E	518	THR	0	-0.064	0.004	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
378	E	519	ILE	0	0.020	0.019	28.894	0.004	0.004	0.000	0.000	0.000	0.000
379	E	520	ALA	0	0.006	0.006	31.186	0.005	0.005	0.000	0.000	0.000	0.000
380	E	521	LEU	0	-0.053	-0.030	31.665	0.002	0.002	0.000	0.000	0.000	0.000
381	E	522	SER	0	-0.071	-0.046	35.174	0.001	0.001	0.000	0.000	0.000	0.000
382	E	523	SER	0	0.044	0.032	37.577	-0.003	-0.003	0.000	0.000	0.000	0.000

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