FMO DATABASE

FMODB ID: 4JKJN

Calculation Name: 1NA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NA6

Chain ID: A

ChEMBL ID:

UniProt ID: P14633

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6149146.327338
FMO2-HF: Nuclear repulsion	6000671.848086
FMO2-HF: Total energy	-148474.479252
FMO2-MP2: Total energy	-148913.213205

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-0.469	2.483	0.477	-1.18	-2.25	0

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	6	PHE	0	0.063	0.034	3.502	-2.683	-1.012	0.009	-0.700	-0.980	0.001
4	A	7	HIS	0	-0.016	-0.009	2.604	-0.838	-0.051	0.468	-0.362	-0.894	-0.001
5	A	8	ASN	0	-0.001	-0.017	3.981	0.535	0.988	0.001	-0.118	-0.336	0.000
6	A	9	TRP	0	0.018	0.015	6.121	0.470	0.470	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.005	-0.003	7.689	0.137	0.137	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.016	-0.008	8.948	0.102	0.102	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.895	-0.948	10.341	-0.300	-0.300	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.034	-0.032	12.287	0.084	0.084	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.053	-0.033	13.581	0.041	0.041	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.090	-0.048	14.428	0.034	0.034	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.936	-0.941	16.506	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.032	-0.047	18.502	0.022	0.022	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.075	0.066	16.361	0.037	0.037	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.042	-0.015	20.408	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.008	-0.001	15.879	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.034	-0.058	18.944	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.020	0.006	15.579	0.016	0.016	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.809	0.904	18.226	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.774	0.858	15.610	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.016	0.008	18.531	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.048	-0.035	21.190	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.044	0.004	24.622	0.007	0.007	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.045	-0.027	26.906	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.779	-0.871	23.680	0.121	0.121	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.018	0.002	22.636	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.032	0.018	24.566	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.071	-0.017	26.404	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.039	-0.052	28.413	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.019	0.034	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.011	0.000	34.023	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	HIS	0	-0.051	-0.017	33.632	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.046	0.013	28.330	0.012	0.012	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.033	-0.009	30.150	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.062	0.036	26.397	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.007	0.013	20.873	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.009	0.004	25.031	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.026	0.021	23.838	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.008	0.014	26.661	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.097	0.046	29.672	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.030	-0.014	32.338	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.001	-0.002	25.588	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.029	0.013	27.975	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.889	-0.940	29.642	0.010	0.010	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.904	0.952	30.110	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.015	0.026	25.063	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.011	-0.008	26.304	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.075	0.033	31.716	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.045	-0.038	34.842	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.054	-0.024	33.414	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.016	0.006	37.151	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.002	0.011	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.045	0.020	42.382	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.823	0.893	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.798	-0.884	42.627	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.000	-0.001	43.632	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.058	-0.035	39.259	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.033	0.053	39.345	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.048	-0.056	34.532	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.036	0.027	31.504	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.045	-0.035	30.174	0.007	0.007	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.016	-0.002	24.227	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.029	0.005	22.247	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.069	-0.034	21.300	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.039	0.037	13.606	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.065	-0.043	14.545	0.010	0.010	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.013	-0.017	10.885	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.025	-0.013	9.695	0.053	0.053	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.030	-0.002	10.561	0.163	0.163	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.904	-0.941	12.763	0.122	0.122	0.000	0.000	0.000	0.000
72	A	75	CYS	0	-0.087	-0.048	14.240	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.005	0.004	17.482	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.858	-0.939	19.510	0.022	0.022	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.075	-0.008	21.265	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.831	-0.920	24.160	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.020	0.028	25.187	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.909	0.939	27.138	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.046	0.051	29.557	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.029	-0.040	30.992	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.026	-0.002	34.417	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.061	-0.042	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.055	-0.011	38.910	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.062	-0.017	42.257	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.008	-0.006	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.022	-0.001	43.740	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.047	-0.032	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.007	0.016	49.088	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.905	0.939	46.388	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.056	0.010	44.435	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.827	0.923	37.022	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	95	ASN	0	0.092	0.061	40.676	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.780	-0.839	35.535	0.044	0.044	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.819	0.894	33.312	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.828	0.880	30.826	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.060	0.037	25.508	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.070	-0.044	28.433	0.006	0.006	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.822	0.896	28.456	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.104	0.056	22.393	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.015	0.022	23.800	0.005	0.005	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.909	0.945	24.983	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.016	-0.013	23.362	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.039	0.040	20.356	0.025	0.025	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.082	0.033	15.885	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.024	0.008	18.368	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.050	-0.031	20.495	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.846	-0.916	20.016	0.250	0.250	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.015	-0.010	21.685	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.771	-0.862	21.070	0.201	0.201	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.036	-0.015	16.859	0.064	0.064	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.073	-0.065	19.029	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.003	-0.006	20.523	0.007	0.007	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.018	0.006	15.254	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.029	-0.009	13.292	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.049	-0.022	14.034	0.043	0.043	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.009	-0.007	11.582	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.035	-0.017	15.407	0.012	0.012	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.023	0.012	15.791	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.015	-0.027	17.739	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.884	0.936	20.666	0.082	0.082	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.037	-0.021	21.854	0.015	0.015	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.763	-0.857	25.016	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.919	-0.968	26.321	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.132	-0.072	29.441	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.015	-0.004	31.661	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.077	-0.032	32.233	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.876	-0.931	30.971	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	131	CYS	0	-0.052	-0.004	24.507	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.886	0.924	26.230	0.029	0.029	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.785	-0.878	21.330	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.034	-0.023	19.556	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.055	0.051	14.196	0.064	0.064	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.032	-0.013	15.718	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	TRP	0	0.094	0.036	6.789	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.046	-0.039	12.645	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.049	-0.022	10.271	0.075	0.075	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.001	-0.001	10.199	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.020	-0.025	8.888	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.044	0.007	10.848	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.869	-0.927	7.829	0.790	0.790	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.810	-0.902	5.891	1.375	1.375	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.762	-0.867	7.416	0.150	0.150	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.865	-0.925	9.811	0.314	0.314	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.070	-0.013	4.781	-0.159	-0.118	-0.001	0.000	-0.040	0.000
145	A	148	ILE	0	-0.003	0.001	8.178	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.778	-0.886	10.627	0.189	0.189	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.035	-0.014	11.622	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.053	-0.019	11.992	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.006	-0.008	13.898	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.013	0.009	16.034	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.899	-0.958	17.157	0.148	0.148	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.017	-0.004	16.771	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.008	-0.004	19.222	0.016	0.016	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.007	0.003	22.465	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.025	-0.008	23.556	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.060	-0.019	22.520	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.051	-0.041	22.867	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.032	0.026	19.344	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.055	-0.036	20.986	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.032	0.021	22.178	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.019	0.007	21.634	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.069	0.028	16.889	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.047	0.031	17.595	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.099	-0.051	19.035	0.006	0.006	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.062	-0.015	17.195	0.010	0.010	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.007	0.011	12.697	0.016	0.016	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.058	0.017	14.339	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.034	-0.012	14.904	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.039	-0.004	15.769	0.024	0.024	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.015	-0.016	19.059	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.010	0.016	20.404	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.045	0.011	22.341	0.015	0.015	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.011	-0.021	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.011	0.025	27.604	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.004	0.006	30.524	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.050	0.023	33.804	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.047	-0.022	35.705	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.007	-0.030	38.650	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.855	0.928	41.491	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.097	-0.053	38.197	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.018	0.014	43.019	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.021	-0.018	39.516	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.050	0.033	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.856	-0.945	44.085	0.018	0.018	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.831	-0.895	43.385	0.023	0.023	0.000	0.000	0.000	0.000
186	A	189	TRP	0	0.003	-0.007	39.322	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.036	-0.008	39.465	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.049	-0.023	40.625	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.710	0.802	38.931	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.009	-0.004	31.986	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.006	0.027	35.880	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	SER	0	0.000	-0.003	33.384	0.003	0.003	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.066	0.010	31.403	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.054	0.015	32.337	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.807	-0.854	34.961	0.033	0.033	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.023	0.012	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.029	-0.015	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	GLN	0	-0.001	0.000	36.252	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.015	-0.008	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.014	-0.003	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.032	-0.020	39.520	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.065	-0.034	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.069	-0.039	43.463	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.008	0.026	41.626	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.014	0.004	39.101	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.826	0.929	41.137	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.045	0.017	43.531	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.044	-0.030	43.539	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.018	0.006	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.841	-0.929	42.368	0.053	0.053	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.043	0.010	40.418	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.784	-0.894	37.935	0.070	0.070	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.868	-0.945	37.512	0.048	0.048	0.000	0.000	0.000	0.000
214	A	217	GLN	0	-0.005	-0.004	38.999	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.044	0.045	33.102	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.026	-0.034	32.297	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.835	-0.919	34.923	0.045	0.045	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.876	0.887	36.582	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.889	0.968	26.399	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.868	0.918	32.591	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.010	0.023	34.031	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.795	-0.865	30.586	0.066	0.066	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.081	-0.056	26.701	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.760	-0.865	31.849	0.034	0.034	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.018	-0.004	34.664	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	229	PHE	0	0.023	0.008	28.093	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.003	-0.007	29.169	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.025	-0.001	32.675	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.001	-0.006	35.076	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.800	-0.876	29.064	0.022	0.022	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.904	-0.946	33.446	0.009	0.009	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.006	-0.004	35.499	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	HIS	0	-0.058	-0.017	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.028	-0.032	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.016	0.003	34.915	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.822	-0.911	36.093	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	ILE	0	-0.015	0.000	35.386	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.013	-0.022	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.839	0.920	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.876	0.959	37.703	0.014	0.014	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.001	0.005	35.590	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.030	-0.031	32.030	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	GLY	0	-0.013	-0.001	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.053	-0.060	32.971	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.045	0.010	26.810	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.871	-0.942	27.917	-0.043	-0.043	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.838	-0.875	29.002	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	251	PHE	0	-0.043	-0.016	25.412	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.017	-0.003	23.499	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.009	0.003	25.537	0.005	0.005	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.015	0.011	27.467	0.007	0.007	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.018	0.016	24.381	0.006	0.006	0.000	0.000	0.000	0.000
253	A	256	ASN	0	0.037	0.005	21.700	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.041	-0.017	23.720	0.010	0.010	0.000	0.000	0.000	0.000
255	A	258	VAL	0	-0.036	-0.016	26.379	0.007	0.007	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.016	0.013	20.585	0.008	0.008	0.000	0.000	0.000	0.000
257	A	260	ASN	0	0.006	-0.015	20.905	0.011	0.011	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.886	0.947	22.918	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.779	0.871	23.653	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.815	0.889	16.332	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.086	-0.033	21.545	0.010	0.010	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.926	0.973	23.809	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.031	0.009	22.160	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.028	0.008	22.928	0.011	0.011	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.952	0.975	24.956	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.008	-0.041	27.799	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.029	-0.025	27.663	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.847	-0.935	27.180	0.106	0.106	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.005	0.013	31.396	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	273	HIS	0	-0.062	-0.058	32.114	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.038	-0.016	32.177	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.893	-0.947	35.816	0.060	0.060	0.000	0.000	0.000	0.000
273	A	276	HIS	0	0.016	0.000	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.057	-0.017	37.439	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	278	PHE	0	0.009	0.015	36.592	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.025	0.030	41.777	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.830	-0.885	43.601	0.044	0.044	0.000	0.000	0.000	0.000
278	A	281	HIS	1	0.756	0.871	43.484	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.014	0.018	45.965	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	0.001	-0.022	41.885	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.955	0.995	44.338	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	285	HIS	0	-0.059	-0.033	44.076	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.055	0.026	39.222	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.056	-0.029	38.972	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.022	0.023	34.578	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	GLN	0	-0.002	-0.007	33.161	0.002	0.002	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.015	0.010	35.012	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	298	PRO	0	-0.006	-0.029	30.886	0.004	0.004	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.840	-0.912	29.683	0.109	0.109	0.000	0.000	0.000	0.000
290	A	300	PHE	0	-0.020	-0.010	31.623	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	301	LEU	0	-0.020	-0.012	34.800	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	PHE	0	-0.024	0.012	37.391	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	303	PRO	0	0.052	0.015	41.097	0.002	0.002	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.021	-0.021	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	305	ALA	0	0.066	0.033	40.605	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	GLY	0	-0.005	0.004	42.037	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	ALA	0	-0.062	-0.015	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	308	TYR	0	-0.070	-0.077	37.377	0.003	0.003	0.000	0.000	0.000	0.000
299	A	309	HIS	0	0.009	-0.001	41.978	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.923	-0.928	45.688	0.046	0.046	0.000	0.000	0.000	0.000
301	A	311	THR	0	-0.069	-0.062	44.985	0.002	0.002	0.000	0.000	0.000	0.000
302	A	312	GLU	-1	-0.877	-0.911	38.466	0.078	0.078	0.000	0.000	0.000	0.000
303	A	313	PHE	0	-0.035	-0.021	42.124	0.002	0.002	0.000	0.000	0.000	0.000
304	A	314	PRO	0	0.044	0.026	43.928	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	VAL	0	-0.002	-0.018	44.354	0.002	0.002	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.948	-0.964	46.293	0.048	0.048	0.000	0.000	0.000	0.000
307	A	317	ASN	0	-0.093	-0.059	44.782	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	LEU	0	0.017	0.051	40.715	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ARG	1	0.825	0.888	38.920	-0.066	-0.066	0.000	0.000	0.000	0.000
310	A	320	MET	0	-0.002	0.009	31.179	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	321	LEU	0	-0.041	-0.001	32.317	0.004	0.004	0.000	0.000	0.000	0.000
312	A	322	ALA	0	0.084	0.042	28.162	0.000	0.000	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.024	-0.016	27.722	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	LYS	1	0.897	0.948	22.495	-0.173	-0.173	0.000	0.000	0.000	0.000
315	A	325	THR	0	0.013	0.017	22.855	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	326	THR	0	0.024	-0.001	19.104	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	327	CYS	0	-0.023	-0.007	21.559	0.011	0.011	0.000	0.000	0.000	0.000
318	A	328	LYS	1	0.876	0.910	16.377	-0.388	-0.388	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.798	-0.883	16.174	0.418	0.418	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.833	0.926	15.719	-0.308	-0.308	0.000	0.000	0.000	0.000
321	A	331	TRP	0	0.053	-0.005	20.190	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.885	0.918	22.255	-0.202	-0.202	0.000	0.000	0.000	0.000
323	A	333	GLN	0	-0.006	0.002	19.931	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	334	ILE	0	-0.007	0.009	24.332	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	335	LEU	0	-0.095	-0.024	27.097	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	336	ASN	0	0.011	0.006	26.662	0.002	0.002	0.000	0.000	0.000	0.000
327	A	345	HIS	0	-0.003	-0.006	33.526	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	346	LEU	0	-0.036	-0.021	26.195	0.005	0.005	0.000	0.000	0.000	0.000
329	A	347	PHE	0	0.039	0.010	29.938	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	348	THR	0	0.001	-0.013	25.585	0.010	0.010	0.000	0.000	0.000	0.000
331	A	349	LEU	0	-0.028	-0.022	26.616	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	350	GLN	0	0.021	0.019	22.342	0.007	0.007	0.000	0.000	0.000	0.000
333	A	351	GLU	-1	-0.815	-0.895	25.253	0.103	0.103	0.000	0.000	0.000	0.000
334	A	352	GLY	0	0.033	-0.009	27.072	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	VAL	0	-0.016	-0.007	25.274	0.012	0.012	0.000	0.000	0.000	0.000
336	A	354	SER	0	-0.021	-0.032	25.191	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	355	LEU	0	-0.008	-0.019	27.054	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	356	ALA	0	-0.004	0.003	26.269	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	357	GLN	0	0.045	0.013	21.308	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	358	TYR	0	0.009	0.000	25.721	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.823	0.905	28.979	-0.131	-0.131	0.000	0.000	0.000	0.000
342	A	360	GLU	-1	-0.801	-0.893	24.179	0.212	0.212	0.000	0.000	0.000	0.000
343	A	361	MET	0	-0.016	-0.017	25.286	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.785	0.868	29.104	-0.106	-0.106	0.000	0.000	0.000	0.000
345	A	363	GLU	-1	-0.832	-0.877	31.258	0.118	0.118	0.000	0.000	0.000	0.000
346	A	364	SER	0	-0.029	-0.009	29.691	0.007	0.007	0.000	0.000	0.000	0.000
347	A	365	GLY	0	-0.035	-0.028	31.880	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	366	VAL	0	-0.011	0.000	28.554	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ARG	1	0.814	0.890	31.877	-0.078	-0.078	0.000	0.000	0.000	0.000
350	A	368	LEU	0	0.029	0.002	28.668	0.000	0.000	0.000	0.000	0.000	0.000
351	A	369	VAL	0	-0.001	0.009	32.118	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	370	VAL	0	0.000	0.003	30.693	0.004	0.004	0.000	0.000	0.000	0.000
353	A	371	PRO	0	0.061	0.031	32.237	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	372	SER	0	0.118	0.063	35.021	0.003	0.003	0.000	0.000	0.000	0.000
355	A	373	SER	0	-0.053	-0.029	35.857	0.000	0.000	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.049	-0.040	30.082	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	HIS	0	0.067	0.050	32.679	0.004	0.004	0.000	0.000	0.000	0.000
358	A	376	LYS	1	0.848	0.917	34.271	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	377	LYS	1	0.812	0.891	29.057	-0.095	-0.095	0.000	0.000	0.000	0.000
360	A	378	TYR	0	0.030	0.009	28.366	0.008	0.008	0.000	0.000	0.000	0.000
361	A	379	PRO	0	0.053	0.030	29.886	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	380	GLU	-1	-0.899	-0.919	32.644	0.069	0.069	0.000	0.000	0.000	0.000
363	A	381	ALA	0	-0.106	-0.068	34.948	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	382	VAL	0	0.093	0.038	31.461	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	ARG	1	0.823	0.916	34.644	-0.083	-0.083	0.000	0.000	0.000	0.000
366	A	384	ALA	0	-0.019	-0.013	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	385	GLU	-1	-0.815	-0.876	36.236	0.089	0.089	0.000	0.000	0.000	0.000
368	A	386	LEU	0	-0.054	-0.010	32.381	0.003	0.003	0.000	0.000	0.000	0.000
369	A	387	MET	0	-0.041	-0.009	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	388	THR	0	-0.016	-0.010	37.112	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	LEU	0	0.044	0.015	36.224	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	GLY	0	0.009	0.005	38.357	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	391	ALA	0	-0.021	-0.013	41.127	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	392	PHE	0	-0.008	-0.001	37.820	0.000	0.000	0.000	0.000	0.000	0.000
375	A	393	ILE	0	0.039	0.010	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	394	ALA	0	-0.036	-0.016	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	395	GLU	-1	-0.791	-0.867	42.634	0.066	0.066	0.000	0.000	0.000	0.000
378	A	396	LEU	0	-0.015	-0.011	40.528	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	397	THR	0	-0.068	-0.041	44.301	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	398	GLY	0	-0.050	-0.006	47.332	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)