FMO DATABASE

FMODB ID: 3Q3LL

Calculation Name: 1VH4-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VH4

Chain ID: A

ChEMBL ID:

UniProt ID: P77689

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7428976.779203
FMO2-HF: Nuclear repulsion	7269120.939569
FMO2-HF: Total energy	-159855.839634
FMO2-MP2: Total energy	-160327.962752

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:8:ACE )

Summations of interaction energy for fragment #1(A:8:ACE )

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.
0.578	2.291	0.015	-0.839	-0.888	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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].
3	A	10	ALA	0	0.037	0.037	3.726	0.132	1.495	0.002	-0.667	-0.698
4	A	11	LEU	0	0.030	0.023	4.742	0.051	0.137	0.000	-0.007	-0.079
5	A	12	GLN	0	0.028	0.014	4.011	0.477	0.563	0.001	-0.097	0.011
6	A	13	GLN	0	0.015	0.010	6.578	0.460	0.460	0.000	0.000	0.000
7	A	14	TRP	0	0.035	0.006	8.470	0.158	0.158	0.000	0.000	0.000
8	A	15	HIS	0	-0.020	-0.007	10.323	0.033	0.033	0.000	0.000	0.000
9	A	16	HIS	0	0.034	0.008	11.399	0.117	0.117	0.000	0.000	0.000
10	A	17	LEU	0	-0.029	-0.011	13.537	0.060	0.060	0.000	0.000	0.000
11	A	18	PHE	0	-0.046	-0.014	15.078	0.044	0.044	0.000	0.000	0.000
12	A	19	GLU	-1	-0.887	-0.945	16.549	-0.235	-0.235	0.000	0.000	0.000
13	A	20	ALA	0	0.037	0.048	18.077	0.019	0.019	0.000	0.000	0.000
14	A	21	GLU	-1	-0.816	-0.942	19.922	-0.087	-0.087	0.000	0.000	0.000
15	A	22	GLY	0	0.010	0.001	23.904	0.000	0.000	0.000	0.000	0.000
16	A	23	THR	0	-0.074	-0.060	27.474	-0.001	-0.001	0.000	0.000	0.000
17	A	24	LYS	1	0.821	0.930	22.694	0.137	0.137	0.000	0.000	0.000
18	A	25	ARG	1	0.845	0.947	19.334	0.127	0.127	0.000	0.000	0.000
19	A	26	SER	0	0.080	0.051	23.882	0.002	0.002	0.000	0.000	0.000
20	A	27	PRO	0	0.041	0.002	23.787	-0.006	-0.006	0.000	0.000	0.000
21	A	28	GLN	0	0.092	0.042	23.723	-0.006	-0.006	0.000	0.000	0.000
22	A	29	ALA	0	0.017	0.018	20.851	0.004	0.004	0.000	0.000	0.000
23	A	30	GLN	0	0.001	-0.003	18.973	-0.012	-0.012	0.000	0.000	0.000
24	A	31	GLN	0	-0.028	-0.021	19.094	-0.008	-0.008	0.000	0.000	0.000
25	A	32	HIS	0	0.061	0.044	18.153	0.011	0.011	0.000	0.000	0.000
26	A	33	LEU	0	0.036	0.026	13.011	0.011	0.011	0.000	0.000	0.000
27	A	34	GLN	0	-0.045	-0.015	14.248	0.007	0.007	0.000	0.000	0.000
28	A	35	GLN	0	0.037	0.017	15.113	-0.007	-0.007	0.000	0.000	0.000
29	A	36	LEU	0	0.008	-0.001	10.564	0.033	0.033	0.000	0.000	0.000
30	A	37	LEU	0	-0.038	-0.019	9.551	0.042	0.042	0.000	0.000	0.000
31	A	38	ARG	1	0.866	0.948	10.693	0.018	0.018	0.000	0.000	0.000
32	A	39	THR	0	-0.075	-0.033	12.487	0.031	0.031	0.000	0.000	0.000
33	A	40	GLY	0	-0.002	0.004	8.314	0.063	0.063	0.000	0.000	0.000
34	A	41	LEU	0	-0.004	-0.020	4.229	-0.025	0.008	0.000	-0.009	-0.024
35	A	42	PRO	0	0.003	0.024	7.690	0.108	0.108	0.000	0.000	0.000
36	A	43	THR	0	0.038	0.003	8.577	0.102	0.102	0.000	0.000	0.000
37	A	44	ARG	1	0.901	0.937	10.596	-0.473	-0.473	0.000	0.000	0.000
38	A	45	LYS	1	0.942	0.958	13.545	-0.441	-0.441	0.000	0.000	0.000
39	A	46	HIS	0	0.020	0.034	13.624	-0.034	-0.034	0.000	0.000	0.000
40	A	47	GLU	-1	-0.888	-0.938	15.540	0.153	0.153	0.000	0.000	0.000
41	A	48	ASN	0	-0.030	-0.019	17.642	-0.023	-0.023	0.000	0.000	0.000
42	A	49	TRP	0	0.052	-0.003	13.789	0.008	0.008	0.000	0.000	0.000
43	A	50	LYS	1	0.957	0.990	15.378	-0.160	-0.160	0.000	0.000	0.000
44	A	51	TYR	0	0.008	0.003	17.719	0.014	0.014	0.000	0.000	0.000
45	A	52	THR	0	-0.012	-0.030	15.359	-0.023	-0.023	0.000	0.000	0.000
46	A	53	PRO	0	-0.033	-0.013	13.080	0.056	0.056	0.000	0.000	0.000
47	A	54	LEU	0	0.075	0.034	8.949	-0.037	-0.037	0.000	0.000	0.000
48	A	55	GLU	-1	-0.890	-0.933	7.966	0.585	0.585	0.000	0.000	0.000
49	A	56	GLY	0	-0.019	-0.013	8.629	-0.053	-0.053	0.000	0.000	0.000
50	A	57	LEU	0	-0.030	0.000	9.888	-0.075	-0.075	0.000	0.000	0.000
51	A	58	ILE	0	0.003	-0.025	3.661	-0.197	-0.052	0.012	-0.059	-0.098
52	A	59	ASN	0	-0.083	-0.035	5.228	-0.121	-0.121	0.000	0.000	0.000
53	A	60	SER	0	0.014	0.011	6.584	-0.023	-0.023	0.000	0.000	0.000
54	A	61	GLN	0	0.002	0.006	8.389	-0.220	-0.220	0.000	0.000	0.000
55	A	62	PHE	0	-0.005	-0.003	8.059	0.100	0.100	0.000	0.000	0.000
56	A	63	VAL	0	0.015	0.019	12.658	-0.035	-0.035	0.000	0.000	0.000
57	A	64	SER	0	0.017	-0.013	16.220	0.024	0.024	0.000	0.000	0.000
58	A	65	ILE	0	-0.040	-0.015	19.049	0.000	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.003	-0.001	22.379	0.009	0.009	0.000	0.000	0.000
60	A	67	GLY	0	-0.014	-0.007	25.427	0.000	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.969	-0.980	27.679	-0.037	-0.037	0.000	0.000	0.000
62	A	69	ILE	0	-0.022	-0.017	29.310	0.002	0.002	0.000	0.000	0.000
63	A	70	SER	0	0.020	0.013	33.242	0.001	0.001	0.000	0.000	0.000
64	A	71	PRO	0	0.049	-0.006	36.553	0.001	0.001	0.000	0.000	0.000
65	A	72	GLN	0	0.029	0.015	38.993	0.000	0.000	0.000	0.000	0.000
66	A	73	GLN	0	0.029	0.013	32.733	0.001	0.001	0.000	0.000	0.000
67	A	74	ARG	1	0.835	0.925	34.820	0.013	0.013	0.000	0.000	0.000
68	A	75	ASP	-1	-0.870	-0.954	35.844	-0.006	-0.006	0.000	0.000	0.000
69	A	76	ALA	0	-0.047	-0.013	36.369	0.002	0.002	0.000	0.000	0.000
70	A	77	LEU	0	-0.006	-0.001	30.889	0.002	0.002	0.000	0.000	0.000
71	A	78	ALA	0	-0.055	-0.027	34.564	0.003	0.003	0.000	0.000	0.000
72	A	79	LEU	0	-0.010	0.005	35.238	0.001	0.001	0.000	0.000	0.000
73	A	80	THR	0	-0.037	-0.026	38.212	-0.002	-0.002	0.000	0.000	0.000
74	A	81	LEU	0	0.000	-0.015	39.745	0.002	0.002	0.000	0.000	0.000
75	A	82	ASP	-1	-0.823	-0.872	42.871	0.000	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.059	-0.044	40.594	0.001	0.001	0.000	0.000	0.000
77	A	84	VAL	0	0.032	0.021	40.140	-0.001	-0.001	0.000	0.000	0.000
78	A	85	ARG	1	0.954	0.982	36.793	0.005	0.005	0.000	0.000	0.000
79	A	86	LEU	0	-0.008	-0.001	34.664	-0.002	-0.002	0.000	0.000	0.000
80	A	87	VAL	0	0.001	-0.011	32.739	0.002	0.002	0.000	0.000	0.000
81	A	88	PHE	0	-0.044	-0.024	28.302	-0.004	-0.004	0.000	0.000	0.000
82	A	89	VAL	0	0.023	0.004	28.013	0.004	0.004	0.000	0.000	0.000
83	A	90	ASP	-1	-0.765	-0.869	23.903	-0.053	-0.053	0.000	0.000	0.000
84	A	91	GLY	0	-0.011	-0.005	23.390	-0.009	-0.009	0.000	0.000	0.000
85	A	92	ARG	1	0.827	0.902	24.273	0.077	0.077	0.000	0.000	0.000
86	A	93	TYR	0	0.058	0.026	27.668	0.005	0.005	0.000	0.000	0.000
87	A	94	VAL	0	0.028	0.007	31.053	-0.004	-0.004	0.000	0.000	0.000
88	A	95	PRO	0	0.037	0.018	33.719	0.003	0.003	0.000	0.000	0.000
89	A	96	ALA	0	-0.008	0.006	37.170	0.002	0.002	0.000	0.000	0.000
90	A	97	LEU	0	-0.064	-0.027	34.170	0.002	0.002	0.000	0.000	0.000
91	A	98	SER	0	-0.023	-0.013	36.064	0.003	0.003	0.000	0.000	0.000
92	A	99	ASP	-1	-0.855	-0.915	38.395	-0.007	-0.007	0.000	0.000	0.000
93	A	100	ALA	0	-0.021	-0.010	40.768	-0.001	-0.001	0.000	0.000	0.000
94	A	101	THR	0	0.044	0.003	38.901	0.001	0.001	0.000	0.000	0.000
95	A	102	GLU	-1	-0.934	-0.941	42.327	-0.011	-0.011	0.000	0.000	0.000
96	A	103	GLY	0	-0.008	-0.007	45.220	0.000	0.000	0.000	0.000	0.000
97	A	104	SER	0	-0.060	-0.043	43.601	0.001	0.001	0.000	0.000	0.000
98	A	105	GLY	0	-0.016	-0.010	45.832	0.001	0.001	0.000	0.000	0.000
99	A	106	TYR	0	-0.063	-0.071	40.223	0.002	0.002	0.000	0.000	0.000
100	A	107	GLU	-1	-0.954	-0.973	41.264	-0.008	-0.008	0.000	0.000	0.000
101	A	108	VAL	0	-0.005	-0.015	36.268	0.001	0.001	0.000	0.000	0.000
102	A	109	SER	0	-0.041	-0.016	36.767	-0.002	-0.002	0.000	0.000	0.000
103	A	110	ILE	0	-0.001	0.008	31.672	0.001	0.001	0.000	0.000	0.000
104	A	111	ASN	0	-0.001	0.003	32.193	-0.003	-0.003	0.000	0.000	0.000
105	A	112	ASP	-1	-0.777	-0.908	26.402	-0.049	-0.049	0.000	0.000	0.000
106	A	113	ASP	-1	-0.939	-0.951	28.899	-0.027	-0.027	0.000	0.000	0.000
107	A	114	ARG	1	0.799	0.860	22.522	0.043	0.043	0.000	0.000	0.000
108	A	115	GLN	0	-0.046	-0.029	29.603	0.003	0.003	0.000	0.000	0.000
109	A	116	GLY	0	0.011	0.016	31.878	0.002	0.002	0.000	0.000	0.000
110	A	117	LEU	0	-0.073	-0.026	27.239	0.003	0.003	0.000	0.000	0.000
111	A	118	PRO	0	0.002	0.011	29.823	-0.001	-0.001	0.000	0.000	0.000
112	A	119	ASP	-1	-0.922	-0.959	27.041	0.012	0.012	0.000	0.000	0.000
113	A	120	ALA	0	-0.085	-0.052	23.422	0.002	0.002	0.000	0.000	0.000
114	A	121	ILE	0	-0.019	0.009	25.307	0.002	0.002	0.000	0.000	0.000
115	A	122	GLN	0	0.022	0.010	21.207	-0.003	-0.003	0.000	0.000	0.000
116	A	123	ALA	0	-0.028	-0.009	19.441	0.003	0.003	0.000	0.000	0.000
117	A	124	GLU	-1	-0.818	-0.917	16.484	0.154	0.154	0.000	0.000	0.000
118	A	125	VAL	0	-0.001	-0.009	11.321	-0.020	-0.020	0.000	0.000	0.000
119	A	126	PHE	0	0.011	-0.012	10.760	-0.023	-0.023	0.000	0.000	0.000
120	A	127	LEU	0	0.021	0.044	14.909	-0.029	-0.029	0.000	0.000	0.000
121	A	128	HIS	0	-0.035	-0.046	15.011	-0.009	-0.009	0.000	0.000	0.000
122	A	129	LEU	0	-0.002	0.008	11.944	-0.026	-0.026	0.000	0.000	0.000
123	A	130	THR	0	0.023	0.002	14.904	-0.020	-0.020	0.000	0.000	0.000
124	A	131	GLU	-1	-0.846	-0.897	18.234	-0.012	-0.012	0.000	0.000	0.000
125	A	132	SER	0	-0.101	-0.038	16.016	-0.020	-0.020	0.000	0.000	0.000
126	A	133	LEU	0	0.006	-0.014	14.047	-0.017	-0.017	0.000	0.000	0.000
127	A	134	ALA	0	-0.004	0.019	18.472	-0.004	-0.004	0.000	0.000	0.000
128	A	135	GLN	0	-0.042	-0.016	21.890	0.001	0.001	0.000	0.000	0.000
129	A	136	SER	0	-0.077	-0.025	24.318	0.002	0.002	0.000	0.000	0.000
130	A	137	VAL	0	0.015	0.005	26.411	0.002	0.002	0.000	0.000	0.000
131	A	138	THR	0	-0.011	-0.038	28.760	-0.003	-0.003	0.000	0.000	0.000
132	A	139	HIS	0	-0.045	-0.011	31.504	0.007	0.007	0.000	0.000	0.000
133	A	140	ILE	0	0.005	-0.002	33.485	-0.001	-0.001	0.000	0.000	0.000
134	A	141	ALA	0	0.048	0.031	36.503	0.002	0.002	0.000	0.000	0.000
135	A	142	VAL	0	0.006	0.018	39.507	-0.001	-0.001	0.000	0.000	0.000
136	A	143	LYS	1	0.951	0.967	42.564	0.004	0.004	0.000	0.000	0.000
137	A	144	ARG	1	1.030	1.000	45.489	-0.004	-0.004	0.000	0.000	0.000
138	A	145	GLY	0	-0.035	-0.011	47.559	-0.001	-0.001	0.000	0.000	0.000
139	A	146	GLN	0	-0.120	-0.045	46.792	0.000	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.940	0.970	46.622	-0.008	-0.008	0.000	0.000	0.000
141	A	148	PRO	0	-0.020	0.003	43.417	-0.001	-0.001	0.000	0.000	0.000
142	A	149	ALA	0	-0.006	0.011	46.448	0.001	0.001	0.000	0.000	0.000
143	A	150	LYS	1	0.824	0.911	44.536	0.001	0.001	0.000	0.000	0.000
144	A	151	PRO	0	0.030	0.039	40.345	0.000	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.031	0.024	36.192	-0.001	-0.001	0.000	0.000	0.000
146	A	153	LEU	0	-0.007	-0.007	34.854	0.003	0.003	0.000	0.000	0.000
147	A	154	LEU	0	-0.001	-0.004	31.253	-0.003	-0.003	0.000	0.000	0.000
148	A	155	MET	0	-0.024	-0.003	31.771	0.003	0.003	0.000	0.000	0.000
149	A	156	HIS	0	-0.009	-0.012	26.674	-0.005	-0.005	0.000	0.000	0.000
150	A	157	ILE	0	0.007	0.002	28.150	0.004	0.004	0.000	0.000	0.000
151	A	158	THR	0	0.050	0.043	21.453	-0.009	-0.009	0.000	0.000	0.000
152	A	159	GLN	0	-0.038	-0.020	23.999	0.009	0.009	0.000	0.000	0.000
153	A	160	GLY	0	0.023	0.017	20.638	-0.007	-0.007	0.000	0.000	0.000
154	A	161	VAL	0	-0.013	-0.007	19.081	0.003	0.003	0.000	0.000	0.000
155	A	162	ALA	0	-0.007	-0.006	21.141	0.007	0.007	0.000	0.000	0.000
156	A	163	GLY	0	-0.005	-0.003	19.984	-0.013	-0.013	0.000	0.000	0.000
157	A	164	GLU	-1	-0.934	-0.983	15.057	-0.049	-0.049	0.000	0.000	0.000
158	A	165	GLU	-1	-1.012	-0.998	14.419	-0.203	-0.203	0.000	0.000	0.000
159	A	166	VAL	0	-0.038	-0.026	13.041	0.038	0.038	0.000	0.000	0.000
160	A	167	ASN	0	0.026	0.009	14.940	-0.042	-0.042	0.000	0.000	0.000
161	A	168	THR	0	-0.064	-0.032	14.746	0.022	0.022	0.000	0.000	0.000
162	A	169	ALA	0	0.025	0.020	17.157	-0.011	-0.011	0.000	0.000	0.000
163	A	170	HIS	0	0.046	0.035	15.185	0.027	0.027	0.000	0.000	0.000
164	A	171	TYR	0	-0.030	-0.041	20.382	-0.009	-0.009	0.000	0.000	0.000
165	A	172	ARG	1	0.838	0.901	23.484	0.005	0.005	0.000	0.000	0.000
166	A	173	HIS	0	-0.012	0.007	25.464	-0.006	-0.006	0.000	0.000	0.000
167	A	174	HIS	0	0.074	0.057	28.732	0.005	0.005	0.000	0.000	0.000
168	A	175	LEU	0	-0.027	-0.002	31.280	-0.003	-0.003	0.000	0.000	0.000
169	A	176	ASP	-1	-0.928	-0.959	34.677	0.008	0.008	0.000	0.000	0.000
170	A	177	LEU	0	-0.025	-0.016	37.391	-0.001	-0.001	0.000	0.000	0.000
171	A	178	ALA	0	0.089	0.032	40.394	0.001	0.001	0.000	0.000	0.000
172	A	179	GLU	-1	-0.924	-0.969	43.211	0.009	0.009	0.000	0.000	0.000
173	A	180	GLY	0	0.010	-0.003	45.897	-0.001	-0.001	0.000	0.000	0.000
174	A	181	ALA	0	-0.078	-0.014	43.622	0.000	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.879	-0.962	43.991	0.013	0.013	0.000	0.000	0.000
176	A	183	ALA	0	0.011	-0.007	40.548	-0.002	-0.002	0.000	0.000	0.000
177	A	184	THR	0	-0.028	-0.013	39.598	0.002	0.002	0.000	0.000	0.000
178	A	185	VAL	0	-0.013	0.000	34.332	-0.002	-0.002	0.000	0.000	0.000
179	A	186	ILE	0	0.000	-0.014	34.466	0.003	0.003	0.000	0.000	0.000
180	A	187	GLU	-1	-0.799	-0.886	27.783	0.023	0.023	0.000	0.000	0.000
181	A	188	HIS	0	0.029	0.010	31.097	0.006	0.006	0.000	0.000	0.000
182	A	189	PHE	0	-0.006	0.016	24.746	-0.003	-0.003	0.000	0.000	0.000
183	A	190	VAL	0	0.001	-0.001	27.935	0.005	0.005	0.000	0.000	0.000
184	A	191	SER	0	0.030	-0.025	23.981	0.000	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.058	-0.018	26.492	0.002	0.002	0.000	0.000	0.000
186	A	193	ASN	0	0.021	-0.001	25.802	0.001	0.001	0.000	0.000	0.000
187	A	194	ASP	-1	-0.895	-0.957	25.912	0.004	0.004	0.000	0.000	0.000
188	A	195	ALA	0	-0.042	0.005	22.070	0.005	0.005	0.000	0.000	0.000
189	A	196	ARG	1	0.903	0.961	12.815	-0.015	-0.015	0.000	0.000	0.000
190	A	197	HIS	0	0.057	0.053	17.909	-0.016	-0.016	0.000	0.000	0.000
191	A	198	PHE	0	-0.044	-0.043	13.136	0.029	0.029	0.000	0.000	0.000
192	A	199	THR	0	-0.027	-0.047	16.568	-0.024	-0.024	0.000	0.000	0.000
193	A	200	GLY	0	0.029	0.020	18.178	0.021	0.021	0.000	0.000	0.000
194	A	201	ALA	0	-0.021	-0.016	18.923	-0.013	-0.013	0.000	0.000	0.000
195	A	202	ARG	1	0.786	0.879	21.788	-0.021	-0.021	0.000	0.000	0.000
196	A	203	PHE	0	0.042	0.012	23.831	-0.008	-0.008	0.000	0.000	0.000
197	A	204	THR	0	-0.050	-0.033	26.547	0.004	0.004	0.000	0.000	0.000
198	A	205	ILE	0	-0.020	-0.014	29.169	-0.004	-0.004	0.000	0.000	0.000
199	A	206	ASN	0	-0.027	-0.008	32.881	0.003	0.003	0.000	0.000	0.000
200	A	207	VAL	0	-0.017	-0.011	35.482	-0.002	-0.002	0.000	0.000	0.000
201	A	208	ALA	0	0.052	0.023	38.625	0.001	0.001	0.000	0.000	0.000
202	A	209	ALA	0	0.077	0.041	41.568	0.001	0.001	0.000	0.000	0.000
203	A	210	ASN	0	-0.028	-0.025	44.678	-0.001	-0.001	0.000	0.000	0.000
204	A	211	ALA	0	-0.049	0.007	42.184	-0.001	-0.001	0.000	0.000	0.000
205	A	212	HIS	0	0.011	-0.014	42.696	0.003	0.003	0.000	0.000	0.000
206	A	213	LEU	0	0.014	-0.001	35.060	-0.001	-0.001	0.000	0.000	0.000
207	A	214	GLN	0	-0.072	-0.030	38.976	0.003	0.003	0.000	0.000	0.000
208	A	215	HIS	0	0.011	0.012	30.378	-0.001	-0.001	0.000	0.000	0.000
209	A	216	ILE	0	0.019	0.013	34.480	0.003	0.003	0.000	0.000	0.000
210	A	217	LYS	1	0.785	0.899	24.042	-0.049	-0.049	0.000	0.000	0.000
211	A	218	LEU	0	-0.011	-0.008	31.009	0.004	0.004	0.000	0.000	0.000
212	A	219	ALA	0	0.031	0.016	25.393	-0.004	-0.004	0.000	0.000	0.000
213	A	220	PHE	0	-0.027	-0.028	27.440	0.005	0.005	0.000	0.000	0.000
214	A	221	GLU	-1	-0.728	-0.835	23.031	0.021	0.021	0.000	0.000	0.000
215	A	222	ASN	0	-0.012	-0.010	22.585	0.014	0.014	0.000	0.000	0.000
216	A	223	PRO	0	0.020	-0.026	23.316	0.007	0.007	0.000	0.000	0.000
217	A	224	LEU	0	-0.008	0.005	19.625	0.011	0.011	0.000	0.000	0.000
218	A	225	SER	0	0.005	0.014	18.308	0.000	0.000	0.000	0.000	0.000
219	A	226	HIS	0	-0.027	0.007	13.625	-0.006	-0.006	0.000	0.000	0.000
220	A	227	HIS	0	0.031	0.018	17.130	-0.016	-0.016	0.000	0.000	0.000
221	A	228	PHE	0	-0.044	-0.032	14.434	0.030	0.030	0.000	0.000	0.000
222	A	229	ALA	0	0.016	0.006	18.028	-0.017	-0.017	0.000	0.000	0.000
223	A	230	HIS	0	-0.031	-0.006	20.038	0.007	0.007	0.000	0.000	0.000
224	A	231	ASN	0	-0.031	-0.012	22.398	-0.010	-0.010	0.000	0.000	0.000
225	A	232	ASP	-1	-0.731	-0.861	25.823	0.048	0.048	0.000	0.000	0.000
226	A	233	LEU	0	-0.038	-0.024	28.223	-0.005	-0.005	0.000	0.000	0.000
227	A	234	LEU	0	0.027	0.014	31.117	0.003	0.003	0.000	0.000	0.000
228	A	235	LEU	0	-0.009	-0.004	34.113	-0.002	-0.002	0.000	0.000	0.000
229	A	236	ALA	0	0.025	0.021	37.737	0.001	0.001	0.000	0.000	0.000
230	A	237	GLU	-1	-0.871	-0.955	40.754	0.016	0.016	0.000	0.000	0.000
231	A	238	ASP	-1	-0.909	-0.956	44.108	0.015	0.015	0.000	0.000	0.000
232	A	239	ALA	0	-0.041	0.001	41.364	-0.001	-0.001	0.000	0.000	0.000
233	A	240	THR	0	-0.016	-0.026	42.030	0.002	0.002	0.000	0.000	0.000
234	A	241	ALA	0	0.001	0.006	36.893	-0.001	-0.001	0.000	0.000	0.000
235	A	242	PHE	0	-0.040	-0.020	37.972	0.003	0.003	0.000	0.000	0.000
236	A	243	SER	0	-0.040	-0.031	32.323	0.000	0.000	0.000	0.000	0.000
237	A	244	HIS	0	0.031	0.000	34.405	0.005	0.005	0.000	0.000	0.000
238	A	245	SER	0	-0.004	-0.002	29.168	-0.002	-0.002	0.000	0.000	0.000
239	A	246	PHE	0	0.007	-0.005	31.165	0.003	0.003	0.000	0.000	0.000
240	A	247	LEU	0	0.004	-0.003	25.491	-0.003	-0.003	0.000	0.000	0.000
241	A	248	LEU	0	-0.016	-0.012	27.735	0.005	0.005	0.000	0.000	0.000
242	A	249	GLY	0	0.064	0.010	25.665	-0.008	-0.008	0.000	0.000	0.000
243	A	250	GLY	0	-0.015	0.021	21.591	0.005	0.005	0.000	0.000	0.000
244	A	251	ALA	0	-0.022	-0.008	18.236	0.004	0.004	0.000	0.000	0.000
245	A	252	VAL	0	-0.043	-0.028	15.343	0.019	0.019	0.000	0.000	0.000
246	A	253	LEU	0	0.018	0.021	18.263	-0.011	-0.011	0.000	0.000	0.000
247	A	254	ARG	1	0.815	0.896	16.545	-0.193	-0.193	0.000	0.000	0.000
248	A	255	HIS	0	0.049	0.032	19.806	-0.007	-0.007	0.000	0.000	0.000
249	A	256	ASN	0	-0.012	-0.007	19.234	0.014	0.014	0.000	0.000	0.000
250	A	257	THR	0	0.011	0.006	23.439	-0.008	-0.008	0.000	0.000	0.000
251	A	258	SER	0	0.030	0.002	24.489	0.006	0.006	0.000	0.000	0.000
252	A	259	THR	0	-0.042	-0.046	27.437	-0.007	-0.007	0.000	0.000	0.000
253	A	260	GLN	0	0.003	0.007	30.979	-0.001	-0.001	0.000	0.000	0.000
254	A	261	LEU	0	-0.013	-0.004	33.371	-0.003	-0.003	0.000	0.000	0.000
255	A	262	ASN	0	0.005	-0.013	34.443	0.003	0.003	0.000	0.000	0.000
256	A	263	GLY	0	0.027	0.002	38.413	-0.002	-0.002	0.000	0.000	0.000
257	A	264	GLU	-1	-0.968	-0.976	42.040	0.022	0.022	0.000	0.000	0.000
258	A	265	ASN	0	-0.007	-0.014	44.773	0.000	0.000	0.000	0.000	0.000
259	A	266	SER	0	0.037	0.022	41.420	-0.001	-0.001	0.000	0.000	0.000
260	A	267	THR	0	-0.061	-0.033	42.280	0.002	0.002	0.000	0.000	0.000
261	A	268	LEU	0	0.017	0.015	34.449	-0.001	-0.001	0.000	0.000	0.000
262	A	269	ARG	1	0.895	0.937	37.773	-0.034	-0.034	0.000	0.000	0.000
263	A	270	ILE	0	0.006	0.006	30.994	-0.001	-0.001	0.000	0.000	0.000
264	A	271	ASN	0	0.036	0.014	34.131	0.004	0.004	0.000	0.000	0.000
265	A	272	SER	0	-0.038	-0.032	29.581	0.002	0.002	0.000	0.000	0.000
266	A	273	LEU	0	0.030	0.021	31.372	0.001	0.001	0.000	0.000	0.000
267	A	274	ALA	0	0.011	0.006	27.106	0.001	0.001	0.000	0.000	0.000
268	A	275	MET	0	-0.027	-0.015	28.429	-0.002	-0.002	0.000	0.000	0.000
269	A	276	PRO	0	0.018	0.032	24.727	-0.005	-0.005	0.000	0.000	0.000
270	A	277	VAL	0	0.042	0.001	26.299	-0.003	-0.003	0.000	0.000	0.000
271	A	278	LYS	1	0.889	0.947	24.941	-0.040	-0.040	0.000	0.000	0.000
272	A	279	ASN	0	0.008	0.001	20.957	0.006	0.006	0.000	0.000	0.000
273	A	280	GLU	-1	-0.818	-0.897	20.627	0.079	0.079	0.000	0.000	0.000
274	A	281	VAL	0	-0.009	-0.011	18.306	0.009	0.009	0.000	0.000	0.000
275	A	282	CYS	0	-0.040	-0.008	20.692	-0.005	-0.005	0.000	0.000	0.000
276	A	283	ASP	-1	-0.769	-0.835	19.279	0.175	0.175	0.000	0.000	0.000
277	A	284	THR	0	-0.015	-0.019	22.231	-0.005	-0.005	0.000	0.000	0.000
278	A	285	ARG	1	0.854	0.901	20.324	-0.150	-0.150	0.000	0.000	0.000
279	A	286	THR	0	-0.037	-0.040	24.812	-0.005	-0.005	0.000	0.000	0.000
280	A	287	TRP	0	-0.026	-0.004	23.976	0.012	0.012	0.000	0.000	0.000
281	A	288	LEU	0	-0.022	-0.016	27.703	-0.006	-0.006	0.000	0.000	0.000
282	A	289	GLU	-1	-0.764	-0.868	29.491	0.052	0.052	0.000	0.000	0.000
283	A	290	HIS	0	-0.007	-0.023	33.168	-0.005	-0.005	0.000	0.000	0.000
284	A	291	ASN	0	-0.007	-0.019	33.439	0.002	0.002	0.000	0.000	0.000
285	A	292	LYS	1	0.903	0.967	37.547	-0.025	-0.025	0.000	0.000	0.000
286	A	293	GLY	0	0.066	0.028	41.145	0.002	0.002	0.000	0.000	0.000
287	A	294	PHE	0	-0.039	-0.031	43.725	-0.001	-0.001	0.000	0.000	0.000
288	A	295	CYS	0	-0.011	0.050	41.060	-0.001	-0.001	0.000	0.000	0.000
289	A	296	ASN	0	-0.028	-0.021	42.609	0.003	0.003	0.000	0.000	0.000
290	A	297	SER	0	0.032	0.029	37.144	0.001	0.001	0.000	0.000	0.000
291	A	298	ARG	1	0.802	0.895	38.637	-0.034	-0.034	0.000	0.000	0.000
292	A	299	GLN	0	0.104	0.060	31.896	0.003	0.003	0.000	0.000	0.000
293	A	300	LEU	0	-0.033	-0.002	35.446	0.001	0.001	0.000	0.000	0.000
294	A	301	HIS	0	0.056	0.056	30.417	0.000	0.000	0.000	0.000	0.000
295	A	302	LYS	1	0.843	0.929	32.904	-0.042	-0.042	0.000	0.000	0.000
296	A	303	THR	0	0.007	-0.027	28.703	0.001	0.001	0.000	0.000	0.000
297	A	304	ILE	0	0.016	0.007	31.198	-0.003	-0.003	0.000	0.000	0.000
298	A	305	VAL	0	-0.031	0.004	27.437	0.001	0.001	0.000	0.000	0.000
299	A	306	SER	0	0.017	0.010	29.465	-0.005	-0.005	0.000	0.000	0.000
300	A	307	ASP	-1	-0.852	-0.950	28.942	0.077	0.077	0.000	0.000	0.000
301	A	308	LYS	1	0.899	0.952	24.893	-0.085	-0.085	0.000	0.000	0.000
302	A	309	GLY	0	0.034	0.053	24.219	0.008	0.008	0.000	0.000	0.000
303	A	310	ARG	1	0.861	0.914	17.978	-0.185	-0.185	0.000	0.000	0.000
304	A	311	ALA	0	-0.002	0.001	23.476	0.000	0.000	0.000	0.000	0.000
305	A	312	VAL	0	-0.031	-0.017	20.713	0.005	0.005	0.000	0.000	0.000
306	A	313	PHE	0	0.015	-0.001	24.064	-0.006	-0.006	0.000	0.000	0.000
307	A	314	ASN	0	-0.034	-0.029	23.489	0.015	0.015	0.000	0.000	0.000
308	A	315	GLY	0	0.053	0.034	25.534	-0.004	-0.004	0.000	0.000	0.000
309	A	316	LEU	0	-0.023	0.005	26.284	0.001	0.001	0.000	0.000	0.000
310	A	317	ILE	0	-0.016	-0.023	28.853	-0.005	-0.005	0.000	0.000	0.000
311	A	318	ASN	0	-0.037	-0.024	31.303	-0.003	-0.003	0.000	0.000	0.000
312	A	319	VAL	0	0.006	0.001	33.251	-0.003	-0.003	0.000	0.000	0.000
313	A	320	ALA	0	0.074	0.037	36.691	0.001	0.001	0.000	0.000	0.000
314	A	321	GLN	0	0.043	0.008	37.769	-0.002	-0.002	0.000	0.000	0.000
315	A	322	HIS	0	-0.035	-0.026	40.733	-0.001	-0.001	0.000	0.000	0.000
316	A	323	ALA	0	0.003	0.039	40.566	-0.002	-0.002	0.000	0.000	0.000
317	A	324	ILE	0	-0.015	-0.008	42.612	0.001	0.001	0.000	0.000	0.000
318	A	325	LYS	1	0.783	0.853	45.728	-0.025	-0.025	0.000	0.000	0.000
319	A	326	THR	0	0.028	0.025	39.791	0.000	0.000	0.000	0.000	0.000
320	A	327	ASP	-1	-0.891	-0.945	42.791	0.033	0.033	0.000	0.000	0.000
321	A	328	GLY	0	0.025	0.009	39.098	0.000	0.000	0.000	0.000	0.000
322	A	329	GLN	0	-0.076	-0.040	39.109	0.002	0.002	0.000	0.000	0.000
323	A	330	MET	0	-0.009	0.015	31.813	0.001	0.001	0.000	0.000	0.000
324	A	331	THR	0	0.014	0.008	35.961	0.000	0.000	0.000	0.000	0.000
325	A	332	ASN	0	0.016	0.018	31.063	0.005	0.005	0.000	0.000	0.000
326	A	333	ASN	0	-0.033	-0.021	33.913	-0.002	-0.002	0.000	0.000	0.000
327	A	334	ASN	0	0.008	0.008	30.988	0.002	0.002	0.000	0.000	0.000
328	A	335	LEU	0	0.006	0.010	33.543	-0.001	-0.001	0.000	0.000	0.000
329	A	336	LEU	0	0.000	-0.009	30.480	0.002	0.002	0.000	0.000	0.000
330	A	337	MET	0	-0.004	-0.012	32.950	-0.005	-0.005	0.000	0.000	0.000
331	A	338	GLY	0	-0.013	-0.010	33.123	-0.004	-0.004	0.000	0.000	0.000
332	A	339	LYS	1	0.911	0.946	32.625	-0.056	-0.056	0.000	0.000	0.000
333	A	340	LEU	0	-0.042	-0.021	27.835	0.003	0.003	0.000	0.000	0.000
334	A	341	ALA	0	-0.033	0.011	27.427	0.007	0.007	0.000	0.000	0.000
335	A	342	GLU	-1	-0.898	-0.946	23.341	0.151	0.151	0.000	0.000	0.000
336	A	343	VAL	0	0.003	-0.019	26.559	-0.003	-0.003	0.000	0.000	0.000
337	A	344	ASP	-1	-0.927	-0.946	23.385	0.153	0.153	0.000	0.000	0.000
338	A	345	THR	0	-0.058	-0.050	25.954	0.000	0.000	0.000	0.000	0.000
339	A	346	LYS	1	0.905	0.950	22.279	-0.158	-0.158	0.000	0.000	0.000
340	A	347	PRO	0	0.017	0.034	27.296	0.002	0.002	0.000	0.000	0.000
341	A	348	GLN	0	-0.047	-0.046	26.083	0.010	0.010	0.000	0.000	0.000
342	A	349	LEU	0	-0.030	-0.012	29.932	-0.003	-0.003	0.000	0.000	0.000
343	A	350	GLU	-1	-0.842	-0.898	29.056	0.080	0.080	0.000	0.000	0.000
344	A	351	ILE	0	-0.010	-0.011	33.745	-0.003	-0.003	0.000	0.000	0.000
345	A	352	TYR	0	-0.027	-0.012	33.378	0.000	0.000	0.000	0.000	0.000
346	A	353	ALA	0	-0.011	-0.009	39.217	-0.003	-0.003	0.000	0.000	0.000
347	A	354	ASP	-1	-0.881	-0.945	42.492	0.032	0.032	0.000	0.000	0.000
348	A	355	ASP	-1	-0.841	-0.878	45.286	0.026	0.026	0.000	0.000	0.000
349	A	356	VAL	0	-0.020	-0.016	41.951	-0.001	-0.001	0.000	0.000	0.000
350	A	357	LYS	1	0.911	0.952	44.094	-0.029	-0.029	0.000	0.000	0.000
351	A	358	CYS	0	0.008	0.018	38.873	0.000	0.000	0.000	0.000	0.000
352	A	359	SER	0	-0.049	-0.022	39.677	0.000	0.000	0.000	0.000	0.000
353	A	360	HIS	0	0.094	0.025	32.977	-0.001	-0.001	0.000	0.000	0.000
354	A	361	GLY	0	0.000	0.014	36.727	-0.001	-0.001	0.000	0.000	0.000
355	A	362	ALA	0	0.003	-0.004	33.415	0.002	0.002	0.000	0.000	0.000
356	A	363	THR	0	-0.013	0.002	35.393	-0.001	-0.001	0.000	0.000	0.000
357	A	364	VAL	0	0.045	0.015	32.306	0.003	0.003	0.000	0.000	0.000
358	A	365	GLY	0	0.002	0.012	35.233	-0.002	-0.002	0.000	0.000	0.000
359	A	366	ARG	1	0.872	0.940	36.386	-0.045	-0.045	0.000	0.000	0.000
360	A	367	ILE	0	0.007	0.002	38.429	-0.002	-0.002	0.000	0.000	0.000
361	A	368	ASP	-1	-0.843	-0.925	41.442	0.037	0.037	0.000	0.000	0.000
362	A	369	ASP	-1	-0.821	-0.914	43.725	0.038	0.038	0.000	0.000	0.000
363	A	370	GLU	-1	-0.902	-0.947	45.888	0.027	0.027	0.000	0.000	0.000
364	A	371	GLN	0	-0.012	-0.002	45.913	0.000	0.000	0.000	0.000	0.000
365	A	372	ILE	0	-0.011	-0.012	43.905	-0.002	-0.002	0.000	0.000	0.000
366	A	373	PHE	0	-0.023	-0.018	47.650	-0.002	-0.002	0.000	0.000	0.000
367	A	374	TYR	0	0.019	0.014	50.740	-0.002	-0.002	0.000	0.000	0.000
368	A	375	LEU	0	0.033	0.012	48.214	-0.002	-0.002	0.000	0.000	0.000
369	A	376	ARG	1	0.992	1.013	50.638	-0.026	-0.026	0.000	0.000	0.000
370	A	377	SER	0	-0.153	-0.083	52.391	-0.001	-0.001	0.000	0.000	0.000
371	A	378	ARG	1	0.892	0.937	54.987	-0.022	-0.022	0.000	0.000	0.000
372	A	379	GLY	0	-0.013	0.012	55.556	-0.001	-0.001	0.000	0.000	0.000
373	A	380	ILE	0	-0.004	0.006	49.530	0.000	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.006	0.001	48.010	0.002	0.002	0.000	0.000	0.000
375	A	382	GLN	0	0.048	0.008	43.087	0.001	0.001	0.000	0.000	0.000
376	A	383	GLN	0	0.033	0.024	42.325	0.002	0.002	0.000	0.000	0.000
377	A	384	ASP	-1	-0.841	-0.928	43.784	0.023	0.023	0.000	0.000	0.000
378	A	385	ALA	0	-0.028	-0.021	46.029	0.001	0.001	0.000	0.000	0.000
379	A	386	GLN	0	-0.008	-0.028	39.938	0.000	0.000	0.000	0.000	0.000
380	A	387	GLN	0	0.016	0.013	40.771	0.001	0.001	0.000	0.000	0.000
381	A	388	MET	0	-0.023	0.000	42.309	0.000	0.000	0.000	0.000	0.000
382	A	389	ILE	0	-0.018	-0.006	41.802	0.000	0.000	0.000	0.000	0.000
383	A	390	ILE	0	0.001	-0.009	36.979	0.002	0.002	0.000	0.000	0.000
384	A	391	TYR	0	0.008	-0.007	39.596	0.001	0.001	0.000	0.000	0.000
385	A	392	ALA	0	-0.011	-0.001	41.344	0.000	0.000	0.000	0.000	0.000
386	A	393	PHE	0	-0.053	-0.018	35.303	0.000	0.000	0.000	0.000	0.000
387	A	394	ALA	0	0.051	0.018	37.345	0.002	0.002	0.000	0.000	0.000
388	A	395	ALA	0	0.032	0.028	38.729	-0.001	-0.001	0.000	0.000	0.000
389	A	396	GLU	-1	-0.961	-0.976	40.944	0.035	0.035	0.000	0.000	0.000
390	A	397	LEU	0	-0.055	-0.032	34.823	0.000	0.000	0.000	0.000	0.000
391	A	398	THR	0	-0.017	-0.023	38.113	-0.002	-0.002	0.000	0.000	0.000
392	A	399	GLU	-1	-0.840	-0.917	39.963	0.020	0.020	0.000	0.000	0.000
393	A	400	ALA	0	-0.057	-0.014	39.740	-0.001	-0.001	0.000	0.000	0.000
394	A	401	LEU	0	-0.076	-0.032	37.650	-0.001	-0.001	0.000	0.000	0.000
395	A	402	ARG	1	0.963	0.974	41.718	-0.019	-0.019	0.000	0.000	0.000
396	A	403	ASP	-1	-0.835	-0.905	43.116	0.010	0.010	0.000	0.000	0.000
397	A	404	GLU	-1	-0.772	-0.891	43.835	0.018	0.018	0.000	0.000	0.000
398	A	405	GLY	0	0.030	0.013	44.765	0.001	0.001	0.000	0.000	0.000
399	A	406	LEU	0	-0.016	-0.017	37.628	0.000	0.000	0.000	0.000	0.000
400	A	407	LYS	1	0.838	0.914	39.934	-0.018	-0.018	0.000	0.000	0.000
401	A	408	GLN	0	-0.043	-0.030	40.717	0.002	0.002	0.000	0.000	0.000
402	A	409	GLN	0	-0.023	-0.010	38.304	0.000	0.000	0.000	0.000	0.000
403	A	410	VAL	0	-0.004	0.007	35.256	0.002	0.002	0.000	0.000	0.000
404	A	411	LEU	0	-0.003	-0.008	36.637	0.003	0.003	0.000	0.000	0.000
405	A	412	ALA	0	0.019	0.014	38.612	0.001	0.001	0.000	0.000	0.000
406	A	413	ARG	1	0.814	0.920	28.262	-0.028	-0.028	0.000	0.000	0.000
407	A	414	ILE	0	-0.027	-0.027	33.998	0.003	0.003	0.000	0.000	0.000
408	A	415	GLY	0	0.041	0.017	35.279	0.002	0.002	0.000	0.000	0.000
409	A	416	GLN	0	-0.040	-0.018	32.548	-0.001	-0.001	0.000	0.000	0.000
410	A	417	ARG	1	0.743	0.862	26.638	-0.052	-0.052	0.000	0.000	0.000
411	A	418	LEU	0	-0.039	0.006	33.338	0.004	0.004	0.000	0.000	0.000
412	A	419	PRO	0	0.001	-0.013	36.602	-0.001	-0.001	0.000	0.000	0.000
413	A	420	GLY	0	0.003	-0.002	38.003	-0.002	-0.002	0.000	0.000	0.000
414	A	421	GLY	0	0.016	0.021	37.250	-0.002	-0.002	0.000	0.000	0.000
415	A	422	NME	0	-0.053	-0.018	36.002	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )