FMO DATABASE

FMODB ID: VQR61

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	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	380
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6397509.624061
FMO2-HF: Nuclear repulsion	6247576.361331
FMO2-HF: Total energy	-149933.26273
FMO2-MP2: Total energy	-150376.973325

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.
-4.035	-1.826	0.002	-0.641	-1.57	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 : -0.020 / q_NPA : -0.032

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	0.913	0.961	3.629	1.958	3.321	0.003	-0.522	-0.843	0.001
4	A	4	ILE	0	-0.025	0.004	5.990	0.650	0.650	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.074	-0.032	9.518	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.038	0.003	12.161	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.770	-0.882	15.326	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.053	-0.044	18.898	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.780	-0.889	21.342	-0.248	-0.248	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.049	0.033	23.961	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.066	-0.001	18.847	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.051	-0.037	16.405	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	-0.012	22.491	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.023	0.016	25.772	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.838	-0.942	28.761	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.856	-0.933	31.032	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.865	0.938	33.085	0.153	0.153	0.000	0.000	0.000	0.000
18	A	18	CYS	0	0.007	0.033	31.933	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.045	0.010	34.275	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.792	-0.896	37.510	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.006	0.004	36.680	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.023	-0.018	38.971	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.000	-0.003	40.704	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.013	-0.009	41.589	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.004	0.006	41.889	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.034	-0.007	44.467	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.014	-0.007	47.042	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.777	-0.881	46.007	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.029	-0.015	47.068	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.036	-0.023	50.261	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.079	-0.029	52.391	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.698	-0.821	51.420	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.851	0.917	53.535	0.064	0.064	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.042	-0.020	52.234	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.074	-0.029	48.642	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.028	0.024	54.352	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.055	-0.005	55.559	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.003	-0.012	56.604	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.799	0.887	57.497	0.060	0.060	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.004	0.006	57.346	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.010	-0.029	52.020	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	0.010	49.477	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.860	-0.925	50.636	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.006	-0.011	46.413	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.963	-0.978	45.454	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.102	-0.059	46.000	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.056	-0.012	44.084	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.004	0.004	43.334	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.841	-0.945	38.113	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.054	-0.041	41.487	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.813	-0.886	44.654	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.023	0.013	40.370	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.019	-0.010	39.586	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.980	-0.981	43.601	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.001	-0.003	45.785	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.789	0.864	37.542	0.119	0.119	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.064	-0.030	44.636	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.894	0.947	46.663	0.071	0.071	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.008	0.013	46.475	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.027	-0.001	41.899	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.031	-0.025	46.536	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.895	0.939	45.912	0.074	0.074	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.733	-0.850	40.630	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.892	0.960	43.438	0.061	0.061	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.008	0.013	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.006	0.013	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.003	-0.016	39.972	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.911	0.970	41.799	0.070	0.070	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.054	0.024	41.980	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.963	1.002	35.232	0.132	0.132	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.097	-0.041	39.540	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.023	0.009	41.446	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.013	0.003	38.967	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.057	-0.032	38.975	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.008	-0.015	34.689	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.003	0.025	35.294	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.094	0.015	34.460	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.035	0.028	34.660	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.818	-0.919	39.452	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.060	-0.015	37.626	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.014	0.015	40.597	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.014	0.013	43.767	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.020	0.001	45.527	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.010	-0.010	45.927	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.013	-0.001	47.937	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.006	0.006	49.673	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.034	0.009	51.151	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.006	-0.009	51.434	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	0.022	53.885	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.006	-0.013	54.727	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.929	-0.977	57.313	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.058	-0.030	56.984	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.000	-0.011	58.258	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.871	0.962	61.677	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.857	0.921	63.822	0.051	0.051	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	0.007	63.505	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.057	-0.030	67.051	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.056	0.006	66.249	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.905	-0.950	67.643	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.875	-0.941	66.628	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.002	0.006	62.602	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.933	-0.983	63.086	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.006	0.024	63.906	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.052	0.012	55.756	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.073	-0.028	57.338	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.072	-0.067	59.050	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.018	0.012	61.390	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.919	-0.965	59.774	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-1.001	-0.988	58.571	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.032	0.010	53.723	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.060	0.000	51.964	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.804	-0.894	50.417	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.021	-0.005	53.439	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.755	0.903	56.866	0.069	0.069	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.017	-0.014	52.790	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.039	-0.022	55.283	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.070	-0.019	59.046	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.024	0.012	58.644	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.005	-0.014	60.922	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.036	-0.026	62.863	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.034	-0.003	65.742	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.003	62.382	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.032	-0.004	66.982	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.945	-0.977	68.655	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.923	-0.951	64.869	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.016	-0.002	58.198	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.034	-0.034	61.303	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.023	-0.015	53.428	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.066	0.042	57.177	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.811	-0.928	52.063	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.014	-0.012	52.315	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.026	-0.005	53.969	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.062	0.014	49.805	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.021	-0.025	48.746	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.073	-0.028	51.228	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.019	0.018	49.947	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.039	-0.047	47.018	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.930	-0.949	50.905	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.093	-0.050	52.678	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.057	0.046	48.566	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.855	0.935	47.467	0.065	0.065	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.022	0.000	42.246	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.030	0.018	42.176	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.918	0.980	38.840	0.129	0.129	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.039	0.013	42.656	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.025	-0.033	44.984	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.047	0.022	43.447	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.046	-0.049	43.147	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.009	0.019	48.120	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.004	0.005	50.682	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.017	-0.015	49.195	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.943	-0.972	52.238	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.910	-0.962	54.134	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.015	-0.007	55.492	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.037	0.015	56.070	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.061	-0.017	57.923	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.019	-0.015	60.133	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.917	-0.954	59.845	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.061	-0.046	59.409	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.040	0.000	63.093	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.024	0.012	61.039	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.046	-0.048	61.992	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.801	-0.869	57.873	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.019	0.005	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.007	-0.015	53.689	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.038	-0.012	52.530	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.018	-0.025	51.222	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.005	0.011	49.349	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.001	-0.017	41.774	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.823	0.914	38.343	0.134	0.134	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.092	0.072	44.308	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.027	0.011	47.043	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.051	0.027	48.610	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.020	0.001	39.208	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.041	43.738	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.001	0.022	44.265	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.027	0.000	45.092	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.048	-0.016	37.821	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.776	-0.893	40.406	-0.124	-0.124	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.013	0.000	41.622	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.008	-0.005	34.571	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.032	-0.004	34.175	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.762	-0.875	37.217	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.024	-0.013	39.048	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.036	-0.048	30.336	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.038	-0.022	31.964	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.056	0.030	34.615	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.015	-0.021	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.938	0.963	35.026	0.171	0.171	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.036	0.004	30.874	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.022	0.029	34.734	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.820	-0.903	37.267	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-1.037	-1.011	32.614	-0.204	-0.204	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.037	-0.022	31.539	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.868	-0.937	34.031	-0.174	-0.174	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.762	0.903	34.422	0.188	0.188	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.820	0.911	39.020	0.139	0.139	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.010	-0.007	41.494	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.055	-0.033	42.119	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.763	0.868	43.840	0.110	0.110	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.081	-0.030	44.242	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.010	-0.027	44.566	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.045	0.013	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.820	0.924	40.892	0.113	0.113	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.011	-0.021	37.760	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.071	0.046	35.672	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.061	-0.027	34.896	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.019	0.030	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.071	-0.047	30.035	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.061	-0.024	31.714	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.778	-0.893	27.825	-0.212	-0.212	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.021	-0.003	30.194	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.008	25.989	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.021	0.013	24.980	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.871	0.924	23.637	0.180	0.180	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.019	0.019	25.227	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.081	0.028	22.987	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.916	-0.964	22.669	-0.182	-0.182	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.880	-0.951	23.250	-0.136	-0.136	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.025	-0.013	19.567	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.879	0.952	18.240	0.224	0.224	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.031	-0.006	18.070	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.029	-0.001	15.861	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.025	0.008	13.861	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.029	-0.008	12.714	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.833	-0.912	13.103	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.024	-0.010	10.667	0.054	0.054	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.923	0.971	8.449	1.022	1.022	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.034	-0.013	8.728	0.046	0.046	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.080	-0.034	9.841	0.134	0.134	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.043	-0.020	6.201	0.335	0.335	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.038	-0.011	4.239	0.411	0.538	-0.001	-0.020	-0.106	0.000
233	A	233	GLU	-1	-0.948	-0.971	3.482	-4.233	-3.814	0.001	-0.080	-0.341	0.000
234	A	234	LEU	0	-0.023	-0.025	5.467	0.205	0.205	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.013	-0.004	9.099	-0.151	-0.151	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.026	0.009	11.335	0.119	0.119	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.032	0.022	15.117	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.013	0.016	17.510	0.051	0.051	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.019	-0.015	21.192	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.792	0.883	24.194	0.298	0.298	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.051	0.025	24.396	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.044	0.023	21.541	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	0.004	24.343	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.820	-0.940	26.748	-0.237	-0.237	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.020	-0.008	20.562	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.010	-0.015	21.060	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.007	0.017	23.001	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.020	0.017	24.987	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.018	-0.004	18.045	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.979	-0.992	22.475	-0.320	-0.320	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.002	0.002	23.731	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.048	-0.010	23.915	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.029	-0.014	22.737	0.013	0.013	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.023	-0.034	18.901	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.049	0.025	17.455	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.011	-0.005	16.626	-0.064	-0.064	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.063	-0.020	13.789	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.008	-0.019	12.410	-0.128	-0.128	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.855	-0.918	10.922	-1.010	-1.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.002	-0.013	13.032	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.915	-0.958	12.856	-0.735	-0.735	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.084	-0.044	8.541	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.011	-0.005	12.652	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.025	0.008	15.873	0.061	0.061	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.034	-0.034	17.696	0.034	0.034	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.033	-0.006	21.404	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.008	24.342	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.772	-0.864	20.026	-0.472	-0.472	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.019	0.000	22.044	0.014	0.014	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.005	0.016	23.816	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.886	-0.958	24.450	-0.235	-0.235	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.041	-0.052	22.631	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.869	-0.940	24.681	-0.212	-0.212	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.009	27.821	0.032	0.032	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.097	-0.026	23.313	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.036	-0.014	23.843	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.092	0.057	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.086	-0.052	31.333	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.049	-0.014	26.328	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.897	0.936	25.383	0.176	0.176	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.010	0.025	28.620	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.051	-0.036	22.962	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.020	0.004	23.511	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.898	0.935	19.674	0.433	0.433	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.010	0.006	22.251	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.018	0.019	21.389	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.056	0.024	17.079	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.005	0.007	16.883	-0.082	-0.082	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.072	0.022	16.923	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.017	-0.004	14.139	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.035	-0.011	12.778	-0.156	-0.156	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.027	-0.018	12.409	-0.109	-0.109	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.013	-0.003	12.666	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.042	-0.008	6.956	-0.243	-0.243	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.002	-0.019	7.794	-0.408	-0.408	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.005	0.007	9.510	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.032	0.052	11.986	0.134	0.134	0.000	0.000	0.000	0.000
298	A	298	ASN	0	0.002	-0.006	15.602	0.055	0.055	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.976	0.973	17.782	0.292	0.292	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.901	-0.946	19.526	-0.312	-0.312	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.895	0.961	13.176	0.737	0.737	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.001	0.021	17.739	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.888	-0.938	19.673	-0.202	-0.202	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.137	-0.107	16.810	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.025	-0.055	13.662	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.015	0.001	17.421	0.007	0.007	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.027	-0.019	20.874	0.020	0.020	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.884	0.949	16.264	0.245	0.245	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.026	-0.032	16.585	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.895	-0.959	16.873	-0.166	-0.166	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.057	-0.029	14.552	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.051	-0.016	12.157	0.062	0.062	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.032	-0.010	8.768	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.038	0.003	7.664	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.918	0.950	9.145	-0.176	-0.176	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.888	-0.912	7.396	0.521	0.521	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.955	-0.989	4.694	0.652	0.952	-0.001	-0.019	-0.280	0.000
318	A	318	VAL	0	-0.002	-0.002	5.740	-1.302	-1.302	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.015	0.013	8.137	0.362	0.362	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.009	-0.008	11.488	-0.130	-0.130	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.010	-0.005	14.261	0.100	0.100	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.047	0.010	16.671	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.875	-0.930	20.076	-0.228	-0.228	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.011	0.005	23.418	0.033	0.033	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.067	0.025	23.656	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.044	-0.034	24.269	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.759	-0.884	19.644	-0.411	-0.411	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.020	0.016	19.462	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.001	-0.019	20.308	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.022	-0.003	18.300	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.025	0.009	15.896	-0.041	-0.041	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.036	-0.024	16.437	0.016	0.016	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.842	0.956	18.528	0.253	0.253	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.003	-0.011	12.489	0.034	0.034	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.007	0.010	13.613	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.045	-0.020	11.868	0.017	0.017	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.050	-0.054	11.655	0.140	0.140	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.000	-0.021	13.644	-0.108	-0.108	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.009	-0.014	15.334	0.063	0.063	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.027	0.018	18.076	-0.041	-0.041	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.043	-0.010	21.110	0.020	0.020	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.078	-0.028	23.258	0.007	0.007	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.074	-0.074	24.637	0.015	0.015	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.125	0.074	27.181	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.028	-0.019	28.376	0.016	0.016	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.898	0.954	31.430	0.121	0.121	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.026	0.022	31.291	0.011	0.011	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.975	0.961	30.345	0.079	0.079	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.956	-0.960	31.622	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.024	-0.013	29.476	0.005	0.005	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.031	0.007	28.451	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.026	0.016	28.995	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.949	-0.990	28.656	-0.130	-0.130	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.025	0.012	24.238	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.948	-0.969	25.597	-0.038	-0.038	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.095	-0.040	27.308	0.011	0.011	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.039	-0.022	25.451	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.063	-0.030	23.569	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.010	0.007	21.374	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.834	-0.895	16.890	-0.093	-0.093	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.019	-0.024	15.361	0.019	0.019	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.010	0.002	20.184	-0.033	-0.033	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.034	-0.005	20.863	0.023	0.023	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.084	-0.076	23.217	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	365	HIS	0	0.063	-0.003	24.137	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.091	0.038	17.330	0.013	0.013	0.000	0.000	0.000	0.000
367	A	367	GLY	0	-0.011	-0.005	19.549	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.927	-0.947	20.877	-0.073	-0.073	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.063	0.028	14.336	0.022	0.022	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.888	0.923	16.849	0.131	0.131	0.000	0.000	0.000	0.000
371	A	371	GLY	0	-0.003	0.011	17.452	0.040	0.040	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.041	0.014	15.292	0.036	0.036	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.032	-0.023	11.453	0.027	0.027	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.966	-0.972	13.737	0.222	0.222	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.088	-0.037	16.359	0.042	0.042	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.034	0.037	11.022	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.002	-0.006	15.200	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.937	-0.955	17.738	0.236	0.236	0.000	0.000	0.000	0.000
379	A	379	HIS	0	-0.063	-0.040	19.872	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.049	-0.009	16.853	-0.029	-0.029	0.000	0.000	0.000	0.000

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