FMO DATABASE

FMODB ID: 1N43Z

Calculation Name: 1QYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QYI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-21

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	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6395553.56528
FMO2-HF: Nuclear repulsion	6245617.444631
FMO2-HF: Total energy	-149936.120649
FMO2-MP2: Total energy	-150379.611318

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:1:MET)

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

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.
-3.942	-1.698	0.003	-0.755	-1.493	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.037

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	3	LYS	1	0.850	0.937	3.654	1.039	2.454	0.004	-0.594	-0.825	0.001
4	A	4	ILE	0	-0.033	-0.009	5.987	0.715	0.715	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.067	-0.025	9.451	0.006	0.006	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.046	0.006	11.898	0.151	0.151	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.716	-0.857	15.291	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.046	-0.045	18.890	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.809	-0.890	21.313	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.038	0.032	23.927	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.081	-0.018	18.745	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.024	-0.018	16.485	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.014	-0.012	22.371	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.021	0.013	25.681	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.818	-0.931	28.684	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.819	-0.914	30.994	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.809	0.903	33.114	0.163	0.163	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.004	0.020	32.419	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.002	-0.003	33.867	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.771	-0.869	37.462	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.018	0.008	36.891	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.026	-0.011	38.963	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.008	-0.004	40.708	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.010	-0.007	41.136	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.011	-0.008	41.915	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.026	-0.005	44.478	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.011	-0.012	47.031	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.787	-0.870	45.870	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.048	-0.021	47.596	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.039	-0.023	50.286	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.050	-0.021	52.389	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.696	-0.813	51.391	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.827	0.906	53.536	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.062	-0.030	52.253	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.042	-0.025	48.945	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.011	0.020	54.393	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.062	-0.016	55.576	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.016	0.017	56.858	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.802	0.875	57.481	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.015	0.014	57.321	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.020	51.872	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.012	0.003	49.320	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.865	-0.927	50.152	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.002	-0.026	46.425	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.948	-0.970	45.461	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.116	-0.068	45.925	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.035	-0.002	44.101	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.016	-0.043	43.196	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.795	-0.910	37.999	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.082	-0.043	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.797	-0.859	44.528	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.016	0.012	40.296	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.007	-0.001	39.279	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.930	-0.966	43.505	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.012	-0.008	45.788	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.773	0.842	37.334	0.128	0.128	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.061	-0.020	44.579	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.843	0.913	46.589	0.075	0.075	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.009	46.466	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.022	0.002	41.449	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.010	-0.006	46.504	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.849	0.910	45.809	0.080	0.080	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.751	-0.855	41.063	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.854	0.943	43.399	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.001	0.002	45.581	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.003	0.010	38.830	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.024	-0.031	39.775	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.910	0.973	41.783	0.071	0.071	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.046	0.026	42.201	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.968	1.004	34.585	0.143	0.143	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.091	-0.042	39.495	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.014	0.005	41.409	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.000	38.945	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.055	-0.031	38.936	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.023	-0.011	34.549	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.025	0.002	35.218	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.102	0.018	34.498	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.042	0.028	34.366	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.752	-0.847	39.303	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.040	-0.001	37.715	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.013	0.016	40.614	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.023	0.014	43.721	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.006	0.003	45.216	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.008	-0.011	45.912	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.022	0.007	47.981	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.002	-0.006	49.430	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.028	0.007	51.297	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.015	-0.008	51.402	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	0.013	53.963	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	-0.009	54.579	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.874	-0.950	57.329	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.042	-0.020	56.950	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.000	-0.015	58.234	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.817	0.926	61.189	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.776	0.873	63.784	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.035	0.003	63.330	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.053	-0.059	67.050	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.005	-0.028	66.139	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.936	-0.968	67.501	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.806	-0.865	66.450	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.001	0.009	62.364	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.876	-0.947	62.933	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.010	0.022	63.760	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.045	0.011	55.517	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.066	-0.035	57.351	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.078	-0.050	58.918	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.008	0.015	61.331	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.930	-0.962	59.611	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.982	-0.981	58.396	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.035	0.005	53.541	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.054	0.001	51.855	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.777	-0.861	50.288	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.022	0.001	53.398	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.788	0.911	56.843	0.067	0.067	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	-0.008	52.837	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.051	-0.033	55.338	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.110	-0.043	59.099	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.047	0.035	58.729	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.010	-0.012	60.962	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.057	-0.042	62.890	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.075	-0.042	65.788	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.033	0.009	62.333	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.021	0.000	67.006	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.893	-0.936	68.479	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.886	-0.935	64.760	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.031	0.015	58.368	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.080	-0.051	61.270	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.011	-0.005	53.267	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.054	0.033	57.170	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.758	-0.888	52.065	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.009	-0.013	52.292	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.001	0.008	53.962	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.077	0.023	49.808	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.031	-0.020	48.696	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.073	-0.032	51.231	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.001	0.017	49.680	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.037	-0.031	46.842	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.936	-0.957	50.834	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.086	-0.046	52.644	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.060	0.040	48.378	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.824	0.921	46.624	0.068	0.068	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.031	0.010	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.013	-0.001	42.187	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.867	0.946	39.154	0.125	0.125	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.023	-0.002	42.628	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.007	-0.015	44.975	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.052	0.026	43.566	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.044	-0.060	43.013	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.010	0.017	48.064	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.007	0.000	50.642	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.012	-0.017	49.216	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.955	-0.978	52.161	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.908	-0.955	54.066	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.022	-0.001	55.340	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.034	0.018	55.882	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.006	0.009	57.827	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.042	-0.041	60.026	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.914	-0.941	59.527	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.069	-0.047	59.368	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.045	-0.008	62.980	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.004	0.009	60.964	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.026	-0.037	61.931	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.861	-0.902	57.692	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.040	0.025	56.284	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.007	-0.031	53.608	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.031	0.006	52.430	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.016	-0.022	51.094	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.006	-0.003	49.207	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.014	-0.020	41.638	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.832	0.919	38.012	0.131	0.131	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.094	0.072	44.197	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.022	0.007	46.899	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.047	0.022	48.437	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.005	-0.003	38.928	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.040	43.405	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.011	0.022	44.112	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.028	0.002	45.217	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.056	-0.021	37.447	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.778	-0.881	40.400	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.012	-0.003	41.685	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.001	0.002	34.512	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.022	-0.005	34.189	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.755	-0.838	37.259	-0.129	-0.129	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.010	-0.012	39.064	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.043	-0.062	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.032	-0.022	32.080	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.068	0.033	34.640	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.022	-0.038	37.571	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.936	0.966	34.703	0.173	0.173	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.013	-0.008	31.041	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.027	0.027	34.788	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.820	-0.910	37.336	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-1.007	-0.997	32.891	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.022	-0.003	31.403	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.838	-0.924	33.952	-0.160	-0.160	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.747	0.878	34.159	0.183	0.183	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.788	0.903	38.823	0.141	0.141	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.005	-0.007	41.493	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.056	-0.024	42.166	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.739	0.831	43.903	0.109	0.109	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.077	-0.049	44.209	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.015	-0.029	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.051	0.020	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.816	0.918	40.854	0.113	0.113	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.014	-0.020	37.666	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.070	0.042	35.660	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.054	-0.024	34.856	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.001	0.016	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.058	-0.041	29.987	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.068	-0.029	31.651	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.740	-0.849	27.775	-0.218	-0.218	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.018	-0.004	30.346	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.022	-0.015	25.783	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.018	0.018	25.079	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.781	0.840	23.112	0.220	0.220	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.011	0.013	25.031	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.076	0.024	22.639	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.932	-0.969	22.440	-0.218	-0.218	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.798	-0.872	22.978	-0.182	-0.182	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.006	-0.009	19.254	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.854	0.934	17.994	0.254	0.254	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.027	-0.013	17.802	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.016	0.005	15.728	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.026	0.009	13.619	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.041	-0.016	12.441	-0.116	-0.116	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.840	-0.912	12.784	-0.272	-0.272	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.024	-0.007	10.415	0.038	0.038	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.829	0.915	8.141	1.423	1.423	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.034	-0.012	8.386	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.086	-0.038	9.459	0.140	0.140	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.042	-0.019	5.823	0.327	0.327	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.041	-0.011	3.862	-0.009	0.190	0.001	-0.064	-0.136	0.000
233	A	233	GLU	-1	-0.867	-0.932	3.697	-2.765	-2.483	0.000	-0.037	-0.245	0.000
234	A	234	LEU	0	-0.021	-0.018	5.357	0.255	0.237	-0.001	-0.001	0.020	0.000
235	A	235	GLY	0	-0.005	-0.004	9.028	-0.116	-0.116	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.033	0.002	11.374	0.115	0.115	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.038	0.026	15.166	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.002	-0.001	17.369	0.049	0.049	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.023	-0.010	21.116	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.786	0.864	24.173	0.305	0.305	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.025	0.015	24.263	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.042	0.009	21.769	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.045	0.012	24.418	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.881	-0.956	26.783	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.000	0.006	20.584	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.021	-0.021	21.095	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.021	0.018	23.026	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.027	0.026	25.057	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.030	-0.001	17.653	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.951	-0.976	22.386	-0.349	-0.349	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.036	-0.019	23.674	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.017	0.004	23.890	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.003	0.006	22.605	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.016	-0.026	18.799	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.027	0.017	17.341	-0.065	-0.065	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.018	-0.009	16.567	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.069	-0.020	13.633	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.006	-0.019	12.302	-0.139	-0.139	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.825	-0.902	10.508	-1.102	-1.102	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.023	-0.004	13.084	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.940	-0.968	12.666	-0.773	-0.773	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.011	-0.017	7.725	-0.143	-0.143	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.004	0.003	12.426	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.043	-0.005	15.792	0.069	0.069	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.029	-0.042	17.534	0.026	0.026	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.049	0.007	21.236	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.009	24.177	0.022	0.022	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.758	-0.837	20.487	-0.434	-0.434	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.008	-0.002	21.688	0.016	0.016	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.005	0.023	23.773	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.814	-0.896	24.444	-0.211	-0.211	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.033	-0.042	22.614	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.857	-0.926	24.679	-0.197	-0.197	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.046	27.844	0.031	0.031	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.074	-0.012	23.344	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.080	-0.055	24.156	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.095	0.057	28.610	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.090	-0.048	31.408	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.038	-0.007	26.450	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.867	0.915	25.621	0.147	0.147	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.025	0.032	28.692	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.058	-0.041	22.943	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.023	0.002	23.535	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.867	0.917	19.846	0.427	0.427	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.004	0.005	22.291	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.022	0.019	21.701	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.064	0.035	17.159	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.010	-0.004	16.971	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.052	0.018	16.961	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.014	-0.038	14.172	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.030	-0.017	12.787	-0.161	-0.161	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.014	-0.010	12.461	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.017	-0.001	12.547	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.034	-0.008	7.047	-0.267	-0.267	0.000	0.000	0.000	0.000
295	A	295	TYR	0	0.000	-0.014	7.740	-0.396	-0.396	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.011	0.003	9.535	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.005	0.030	11.882	0.143	0.143	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.020	-0.036	15.475	0.051	0.051	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.905	0.925	17.694	0.264	0.264	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.880	-0.928	19.694	-0.268	-0.268	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.880	0.960	12.617	0.686	0.686	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.001	-0.005	17.846	0.023	0.023	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.841	-0.907	19.737	-0.156	-0.156	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.123	-0.079	16.781	0.015	0.015	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.013	-0.043	13.522	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.008	0.012	17.574	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.050	-0.029	20.963	0.022	0.022	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.888	0.952	16.290	0.153	0.153	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.023	-0.037	16.509	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.869	-0.926	16.852	-0.146	-0.146	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.045	-0.018	14.777	0.019	0.019	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.028	-0.008	12.091	0.086	0.086	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.031	-0.012	8.471	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.057	-0.023	7.014	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.877	0.919	9.040	-0.150	-0.150	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.882	-0.920	7.801	0.380	0.380	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.890	-0.933	4.238	0.638	1.004	-0.001	-0.059	-0.307	0.000
318	A	318	VAL	0	-0.005	0.002	5.710	-1.262	-1.262	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.009	0.011	7.791	0.390	0.390	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.004	-0.002	11.547	-0.136	-0.136	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.007	-0.005	13.971	0.101	0.101	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.039	0.008	16.600	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.883	-0.942	20.033	-0.236	-0.236	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.026	-0.030	23.711	0.039	0.039	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.061	0.024	23.651	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.032	-0.026	24.330	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.741	-0.803	19.650	-0.395	-0.395	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.012	0.019	19.530	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.016	-0.009	20.238	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.003	0.003	18.232	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.005	0.002	15.960	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.032	-0.025	16.334	0.017	0.017	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.789	0.908	18.779	0.206	0.206	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.007	-0.009	12.784	0.037	0.037	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	0.007	13.685	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.056	-0.019	11.760	0.015	0.015	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.044	-0.038	11.835	0.138	0.138	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.004	-0.011	13.671	-0.115	-0.115	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.010	-0.009	15.564	0.061	0.061	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.028	0.017	18.188	-0.040	-0.040	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.050	-0.019	20.961	0.015	0.015	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.062	-0.024	23.135	0.010	0.010	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.068	-0.063	24.592	0.014	0.014	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.134	0.077	27.055	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.046	-0.026	28.298	0.015	0.015	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.916	0.964	31.374	0.127	0.127	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.013	0.013	31.172	0.011	0.011	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.923	0.926	30.251	0.102	0.102	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.950	-0.957	31.493	-0.089	-0.089	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.025	-0.015	29.443	0.006	0.006	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.017	-0.001	28.560	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.032	0.021	29.091	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.959	-0.990	29.064	-0.132	-0.132	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.025	0.008	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.937	-0.965	25.648	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.096	-0.041	27.386	0.011	0.011	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.037	-0.021	25.581	0.008	0.008	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.056	-0.025	23.681	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.017	0.017	21.420	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.778	-0.866	16.833	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.021	-0.032	15.315	0.012	0.012	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.014	0.002	20.338	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.037	-0.012	20.574	0.022	0.022	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.042	-0.041	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	HIS	0	0.030	-0.004	23.944	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.082	0.033	17.131	0.010	0.010	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.004	0.006	19.317	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.904	-0.938	20.602	-0.120	-0.120	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.057	0.028	14.193	0.021	0.021	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.888	0.925	16.498	0.204	0.204	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.010	0.018	17.627	0.036	0.036	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.033	0.012	15.451	0.037	0.037	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.025	-0.017	11.674	0.024	0.024	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.958	-0.969	14.086	0.079	0.079	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.112	-0.058	16.717	0.046	0.046	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.042	0.045	11.329	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.012	0.008	15.162	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.936	-0.964	17.994	0.175	0.175	0.000	0.000	0.000	0.000
379	A	379	HIS	0	-0.055	-0.031	20.157	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.062	-0.017	17.339	-0.017	-0.017	0.000	0.000	0.000	0.000

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