FMO DATABASE

FMODB ID: G5N41

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6408075.162593
FMO2-HF: Nuclear repulsion	6258137.708429
FMO2-HF: Total energy	-149937.454164
FMO2-MP2: Total energy	-150380.76587

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.
-6.185	-3.648	0.025	-1.014	-1.549	-0.002

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 : -0.026 / q_NPA : -0.034

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	0.797	0.907	3.629	0.188	1.586	0.000	-0.651	-0.747	0.001
4	A	4	ILE	0	-0.029	-0.011	6.248	0.744	0.744	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.044	-0.016	9.569	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.023	0.001	12.033	0.129	0.129	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.694	-0.800	16.012	-0.396	-0.396	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.010	-0.029	19.381	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.783	-0.872	21.765	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.018	23.977	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.074	-0.016	18.827	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.011	-0.021	16.737	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.008	0.000	22.849	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.017	-0.001	26.142	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.713	-0.879	29.011	-0.172	-0.172	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.814	-0.893	31.752	-0.138	-0.138	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.796	0.890	33.260	0.170	0.170	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.010	0.004	32.785	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.016	-0.007	34.705	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.764	-0.865	37.642	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.023	0.011	37.211	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.019	0.003	39.486	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.006	0.001	41.171	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.009	-0.008	41.310	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.005	-0.010	42.239	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.048	-0.017	44.891	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.019	0.000	47.472	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.753	-0.863	46.377	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.006	47.971	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.010	50.512	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.058	-0.028	52.657	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.723	-0.826	51.776	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.844	0.914	53.892	0.064	0.064	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.059	-0.027	52.747	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.036	-0.032	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.001	0.010	54.754	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.048	-0.013	55.995	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.013	57.106	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.805	0.869	57.837	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.040	0.020	57.389	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.026	52.224	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.004	0.005	49.260	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.876	-0.926	50.382	-0.089	-0.089	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.007	-0.019	46.862	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.944	-0.965	45.721	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.120	-0.083	46.146	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.040	-0.002	44.439	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.015	-0.035	43.377	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.781	-0.905	38.563	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.064	-0.036	41.627	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.814	-0.874	44.847	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.004	0.007	40.351	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.018	-0.022	39.561	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.894	-0.946	43.783	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.001	0.006	45.981	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.783	0.851	37.547	0.130	0.130	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.067	-0.029	44.815	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.812	0.909	46.890	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.032	0.020	46.517	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.006	-0.003	41.745	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.017	-0.011	46.633	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.831	0.898	46.019	0.081	0.081	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.748	-0.854	41.480	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.853	0.941	43.693	0.067	0.067	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.004	0.010	45.890	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.016	0.022	38.893	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.017	-0.032	40.327	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.865	0.927	42.187	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.009	0.017	42.445	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.877	0.938	34.079	0.151	0.151	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.095	-0.048	39.478	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.005	41.631	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.028	0.003	39.465	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.054	-0.027	38.882	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.021	-0.011	34.968	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.054	-0.023	35.806	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.097	0.020	34.563	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.031	0.008	34.460	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.735	-0.823	39.913	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.064	-0.010	37.812	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.024	0.023	41.002	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.019	0.019	44.115	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.005	0.005	45.389	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.001	-0.001	46.465	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.020	0.002	48.303	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.002	-0.009	49.646	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.018	0.000	51.704	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.033	-0.010	51.858	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	0.004	54.324	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.018	0.009	55.052	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.839	-0.935	57.799	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.040	-0.016	57.298	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.007	-0.004	58.596	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.812	0.904	61.546	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.741	0.856	64.089	0.049	0.049	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.039	0.001	63.579	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.066	-0.063	67.388	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.021	-0.031	66.851	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.905	-0.957	67.731	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.809	-0.863	66.671	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.008	0.013	62.649	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.882	-0.944	63.229	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.010	0.000	64.072	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.018	-0.004	56.064	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.045	-0.019	57.771	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.052	-0.042	59.375	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.081	-0.024	61.837	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.905	-0.960	60.064	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.934	-0.945	58.559	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.013	0.002	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.040	-0.007	51.883	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.784	-0.850	50.323	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.027	0.013	53.578	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.810	0.915	57.210	0.062	0.062	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	-0.004	53.071	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.040	-0.026	55.565	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.100	-0.047	59.346	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.032	0.035	58.843	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.022	-0.016	61.181	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.051	-0.046	62.996	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.050	-0.024	65.918	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.019	0.005	62.502	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.013	-0.006	67.180	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.909	-0.937	68.713	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.892	-0.937	64.905	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.036	0.028	58.525	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.070	-0.046	61.431	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.018	-0.005	53.418	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.010	0.007	57.103	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.771	-0.900	52.289	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.033	-0.020	52.532	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.036	0.026	54.039	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.049	0.013	50.079	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.051	-0.025	49.090	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.026	-0.024	51.439	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.002	0.024	49.926	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.000	-0.010	47.145	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.878	-0.932	50.826	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.081	-0.036	53.119	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.002	0.024	48.792	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.815	0.913	46.035	0.063	0.063	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.042	0.012	42.978	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.030	0.010	42.631	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.856	0.940	39.618	0.115	0.115	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.030	0.004	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.008	0.006	45.683	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.058	0.029	44.196	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.035	-0.048	43.608	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.014	0.009	48.559	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.012	-0.005	51.055	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	-0.008	49.591	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.937	-0.973	52.573	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.870	-0.939	54.371	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.037	-0.004	55.536	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.018	0.008	56.114	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.020	-0.017	57.996	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.071	-0.056	60.245	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.881	-0.922	59.739	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.058	-0.034	59.581	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.048	-0.014	63.281	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.002	0.017	61.320	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.017	-0.028	62.629	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.884	-0.922	58.106	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.037	0.017	56.410	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.016	-0.003	53.987	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.038	0.001	52.809	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.018	-0.020	51.568	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.011	-0.007	49.532	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.039	-0.030	41.986	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.841	0.921	38.512	0.120	0.120	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.092	0.071	44.732	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.001	-0.010	47.294	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.058	0.030	48.570	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.006	0.001	39.260	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.034	43.436	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.004	0.019	44.148	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.017	0.005	45.365	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.067	-0.046	37.868	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.777	-0.876	40.685	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.014	0.009	41.729	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.009	0.007	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.007	-0.019	34.566	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.768	-0.845	37.640	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.000	-0.012	39.653	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.014	-0.036	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.028	-0.021	32.512	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.099	0.052	35.015	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.026	-0.035	37.730	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.887	0.950	34.758	0.173	0.173	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.030	-0.026	31.530	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.037	0.012	35.240	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.854	-0.923	37.662	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.965	-0.997	33.657	-0.178	-0.178	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.043	-0.010	31.679	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.803	-0.891	34.188	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.786	0.903	34.280	0.174	0.174	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.785	0.899	39.047	0.131	0.131	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.007	-0.013	41.770	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.048	-0.022	42.556	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.747	0.830	44.130	0.105	0.105	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.088	-0.055	44.435	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.005	-0.021	45.022	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.061	0.027	44.864	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.808	0.912	41.146	0.111	0.111	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.006	-0.008	38.275	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.061	0.035	36.016	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.030	-0.028	35.515	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.029	0.002	29.407	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.060	-0.031	30.426	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.072	-0.035	32.219	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.725	-0.836	28.195	-0.218	-0.218	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.042	-0.011	30.656	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.020	25.650	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.015	0.008	25.257	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.758	0.835	22.970	0.249	0.249	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.008	0.009	25.750	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.051	0.020	23.334	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.915	-0.963	22.464	-0.257	-0.257	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.780	-0.869	22.225	-0.238	-0.238	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.004	-0.006	19.305	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.870	0.942	17.966	0.282	0.282	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.042	-0.015	17.582	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.023	-0.003	15.468	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.019	0.006	13.538	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.066	-0.029	12.448	-0.134	-0.134	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.799	-0.895	12.389	-0.410	-0.410	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.022	-0.003	9.994	0.022	0.022	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.815	0.887	7.749	1.409	1.409	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.048	-0.018	7.985	-0.083	-0.083	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.070	-0.035	8.997	0.123	0.123	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.041	-0.018	5.198	0.405	0.405	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.051	-0.017	3.242	-1.837	-1.211	0.027	-0.304	-0.349	-0.003
233	A	233	GLU	-1	-0.834	-0.894	3.983	-2.253	-2.007	-0.001	-0.024	-0.222	0.000
234	A	234	LEU	0	-0.013	-0.018	5.481	0.281	0.281	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.019	-0.009	9.163	-0.151	-0.151	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.039	-0.007	12.013	0.083	0.083	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.028	0.011	15.711	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.065	-0.049	17.555	0.040	0.040	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.007	-0.008	21.309	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.767	0.856	24.574	0.299	0.299	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.028	0.023	24.662	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.052	0.021	21.881	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.009	24.644	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.867	-0.952	27.021	-0.233	-0.233	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.020	-0.004	20.807	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.006	-0.014	21.209	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	0.005	23.369	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.021	0.011	25.437	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.023	0.001	17.795	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.912	-0.953	22.434	-0.371	-0.371	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.036	-0.011	24.034	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.006	0.010	24.010	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.012	-0.008	22.796	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.026	-0.028	19.252	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.022	0.008	17.697	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.045	-0.029	16.949	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.040	-0.003	13.592	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.009	-0.002	12.224	-0.182	-0.182	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.803	-0.889	10.783	-1.185	-1.185	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.024	0.004	13.586	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.878	-0.942	12.484	-0.706	-0.706	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.002	-0.005	7.509	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.005	0.015	12.527	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.032	-0.002	16.124	0.052	0.052	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.018	-0.039	18.168	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.043	0.002	21.821	0.011	0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.018	24.744	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.777	-0.843	20.949	-0.388	-0.388	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.006	-0.007	21.997	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.016	0.034	24.111	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.783	-0.875	25.078	-0.180	-0.180	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.027	-0.018	23.096	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.854	-0.935	25.178	-0.170	-0.170	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.091	-0.058	28.380	0.026	0.026	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.064	-0.013	23.659	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.076	-0.051	24.955	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.053	0.036	29.191	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.055	-0.036	32.004	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.029	0.001	26.635	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.857	0.916	25.814	0.112	0.112	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.018	0.024	28.936	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	-0.024	23.353	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.008	0.006	23.677	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.811	0.882	19.796	0.424	0.424	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.002	0.002	22.730	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.028	0.011	22.316	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.047	0.027	17.608	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.015	-0.008	17.541	-0.069	-0.069	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.027	0.011	17.571	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.018	-0.040	14.565	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.013	-0.010	13.306	-0.137	-0.137	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.003	-0.006	12.917	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.006	0.007	12.817	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.028	0.002	7.683	-0.269	-0.269	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.006	-0.015	8.169	-0.390	-0.390	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.009	0.011	10.117	0.080	0.080	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.026	-0.005	12.481	0.156	0.156	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.026	-0.036	16.090	0.047	0.047	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.852	0.889	17.961	0.231	0.231	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.864	-0.924	20.001	-0.225	-0.225	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.821	0.939	12.536	0.653	0.653	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.015	-0.009	18.031	0.033	0.033	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.849	-0.906	19.915	-0.101	-0.101	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.111	-0.075	16.727	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.026	-0.016	14.069	0.020	0.020	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.013	0.009	18.113	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.054	-0.030	21.124	0.018	0.018	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.883	0.938	16.892	0.074	0.074	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.023	-0.023	16.936	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.835	-0.918	16.689	-0.103	-0.103	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.053	-0.024	14.340	0.023	0.023	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.036	-0.004	12.496	0.086	0.086	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.027	-0.007	8.679	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.058	-0.035	7.095	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.845	0.902	9.370	-0.116	-0.116	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.871	-0.912	8.320	0.318	0.318	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.874	-0.922	4.343	0.816	1.083	-0.001	-0.035	-0.231	0.000
318	A	318	VAL	0	-0.005	-0.002	5.955	-1.202	-1.202	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.014	0.017	8.264	0.380	0.380	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.014	-0.009	11.707	-0.154	-0.154	0.000	0.000	0.000	0.000
321	A	321	VAL	0	0.001	0.008	14.335	0.092	0.092	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.050	0.010	17.034	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.869	-0.932	20.562	-0.234	-0.234	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.020	-0.030	24.306	0.036	0.036	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.055	0.016	24.199	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.008	-0.005	24.827	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.752	-0.818	20.121	-0.363	-0.363	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.010	0.025	19.834	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.021	-0.005	20.514	0.006	0.006	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.034	-0.014	18.827	0.006	0.006	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.014	-0.008	16.247	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.039	-0.023	16.345	0.016	0.016	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.801	0.902	18.495	0.162	0.162	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.004	-0.018	13.039	0.027	0.027	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	0.008	13.967	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.030	0.003	11.943	0.033	0.033	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.023	-0.024	12.419	0.148	0.148	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.022	-0.014	14.135	-0.111	-0.111	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.008	-0.002	16.220	0.055	0.055	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.037	0.015	18.835	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.029	-0.027	21.217	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.072	-0.033	23.407	0.007	0.007	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.049	-0.046	24.886	0.013	0.013	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.097	0.048	27.221	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.038	-0.019	28.106	0.013	0.013	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.925	0.966	31.121	0.125	0.125	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.022	0.023	31.239	0.011	0.011	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.897	0.910	30.416	0.115	0.115	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.919	-0.945	31.788	-0.096	-0.096	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.006	-0.004	29.099	0.006	0.006	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.014	-0.004	28.751	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.052	0.031	29.307	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.975	-0.993	29.408	-0.125	-0.125	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.004	-0.007	24.440	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.939	-0.973	25.697	-0.069	-0.069	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.064	-0.028	27.643	0.010	0.010	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.048	-0.024	26.190	0.012	0.012	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.040	-0.018	23.954	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.023	0.013	21.328	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.815	-0.878	17.150	-0.108	-0.108	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.007	-0.027	15.584	0.005	0.005	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.005	-0.006	20.891	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.035	-0.001	20.687	0.020	0.020	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.055	-0.047	23.683	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	HIS	0	0.039	0.010	24.106	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.071	0.034	17.191	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	GLY	0	-0.028	-0.011	19.184	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.858	-0.926	20.346	-0.155	-0.155	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.023	0.023	13.992	0.022	0.022	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.847	0.922	15.943	0.291	0.291	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.047	0.030	17.017	0.030	0.030	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.008	0.009	16.029	0.038	0.038	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.009	-0.015	11.302	0.031	0.031	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.942	-0.973	14.406	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.126	-0.062	16.806	0.059	0.059	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.042	0.038	11.823	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.008	0.003	15.244	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.935	-0.967	18.401	0.126	0.126	0.000	0.000	0.000	0.000
379	A	379	HIS	0	-0.028	-0.015	20.501	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.083	-0.025	17.697	-0.003	-0.003	0.000	0.000	0.000	0.000

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