FMO DATABASE

FMODB ID: 9R7N2

Calculation Name: 2HTV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | calcium ion

Ligand 3-letter code: NAG | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HTV

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XV46

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6833802.760293
FMO2-HF: Nuclear repulsion	6680835.747044
FMO2-HF: Total energy	-152967.013249
FMO2-MP2: Total energy	-153403.249481

3D Structure Molmil

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:82:VAL)

Summations of interaction energy for fragment #1(A:82:VAL)

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.
-59.366	-54.462	0.453	-2.408	-2.949	-0.017

Interaction energy analysis for fragmet #1(A:82:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.912

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	84	HIS	0	0.008	0.002	3.212	-17.055	-14.452	0.047	-1.490	-1.161	-0.006
45	A	126	ILE	0	-0.033	-0.012	2.865	-0.587	0.168	0.093	-0.288	-0.559	-0.004
46	A	127	ASN	0	-0.017	-0.013	4.281	0.509	0.640	-0.001	-0.009	-0.121	0.000
106	A	187	PRO	0	-0.080	-0.049	2.332	-8.927	-7.790	0.311	-0.526	-0.922	-0.006
107	A	188	GLY	0	0.033	0.028	3.553	3.429	3.707	0.003	-0.095	-0.186	-0.001
4	A	85	TYR	0	-0.041	-0.055	5.971	-0.340	-0.340	0.000	0.000	0.000	0.000
5	A	86	SER	0	-0.042	-0.036	8.433	2.784	2.784	0.000	0.000	0.000	0.000
6	A	87	SER	0	-0.044	-0.051	11.205	0.755	0.755	0.000	0.000	0.000	0.000
7	A	88	GLY	0	0.036	0.012	14.901	-0.543	-0.543	0.000	0.000	0.000	0.000
8	A	89	LYS	1	0.796	0.907	11.305	25.176	25.176	0.000	0.000	0.000	0.000
9	A	90	ASP	-1	-0.848	-0.911	16.959	-14.083	-14.083	0.000	0.000	0.000	0.000
10	A	91	LEU	0	-0.029	-0.020	18.675	-0.955	-0.955	0.000	0.000	0.000	0.000
11	A	92	CYS	0	-0.108	-0.043	16.164	0.971	0.971	0.000	0.000	0.000	0.000
12	A	93	PRO	0	0.032	0.013	21.065	0.338	0.338	0.000	0.000	0.000	0.000
13	A	94	VAL	0	-0.042	-0.006	23.954	-0.442	-0.442	0.000	0.000	0.000	0.000
14	A	95	LYS	1	0.870	0.951	26.261	10.752	10.752	0.000	0.000	0.000	0.000
15	A	96	GLY	0	0.033	0.009	28.153	0.440	0.440	0.000	0.000	0.000	0.000
16	A	97	TRP	0	-0.008	0.005	22.946	-0.614	-0.614	0.000	0.000	0.000	0.000
17	A	98	ALA	0	0.026	0.013	24.050	0.437	0.437	0.000	0.000	0.000	0.000
18	A	99	PRO	0	-0.019	-0.007	24.278	-0.493	-0.493	0.000	0.000	0.000	0.000
19	A	100	LEU	0	-0.031	-0.017	18.153	-0.267	-0.267	0.000	0.000	0.000	0.000
20	A	101	SER	0	-0.040	-0.029	21.806	-0.270	-0.270	0.000	0.000	0.000	0.000
21	A	102	LYS	1	0.858	0.911	23.815	10.336	10.336	0.000	0.000	0.000	0.000
22	A	103	ASP	-1	-0.747	-0.797	25.521	-11.495	-11.495	0.000	0.000	0.000	0.000
23	A	104	ASN	0	-0.031	-0.007	27.128	0.439	0.439	0.000	0.000	0.000	0.000
24	A	105	GLY	0	0.047	0.010	29.778	0.268	0.268	0.000	0.000	0.000	0.000
25	A	106	ILE	0	0.032	0.013	30.505	0.167	0.167	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.860	0.929	34.128	8.955	8.955	0.000	0.000	0.000	0.000
27	A	108	ILE	0	-0.012	0.000	30.177	0.214	0.214	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.028	0.010	33.763	0.126	0.126	0.000	0.000	0.000	0.000
29	A	110	SER	0	-0.030	0.013	34.873	0.222	0.222	0.000	0.000	0.000	0.000
30	A	111	ARG	1	0.933	0.947	36.986	8.024	8.024	0.000	0.000	0.000	0.000
31	A	112	GLY	0	-0.023	0.000	33.689	0.028	0.028	0.000	0.000	0.000	0.000
32	A	113	GLU	-1	-0.898	-0.962	31.638	-9.721	-9.721	0.000	0.000	0.000	0.000
33	A	114	VAL	0	-0.032	-0.026	29.493	-0.409	-0.409	0.000	0.000	0.000	0.000
34	A	115	PHE	0	0.000	0.000	26.593	0.374	0.374	0.000	0.000	0.000	0.000
35	A	116	VAL	0	-0.024	-0.006	30.968	0.028	0.028	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.017	0.004	27.369	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.839	0.878	29.118	10.331	10.331	0.000	0.000	0.000	0.000
38	A	119	GLU	-1	-0.829	-0.926	25.907	-11.812	-11.812	0.000	0.000	0.000	0.000
39	A	120	PRO	0	-0.003	0.000	24.422	-0.500	-0.500	0.000	0.000	0.000	0.000
40	A	121	PHE	0	0.003	0.006	18.513	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	122	ILE	0	-0.044	-0.016	17.118	-0.563	-0.563	0.000	0.000	0.000	0.000
42	A	123	SER	0	-0.015	-0.037	14.583	-0.286	-0.286	0.000	0.000	0.000	0.000
43	A	124	CYS	0	-0.048	-0.004	10.584	-0.382	-0.382	0.000	0.000	0.000	0.000
44	A	125	SER	0	0.005	0.015	7.074	-1.387	-1.387	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.832	-0.897	7.454	-21.044	-21.044	0.000	0.000	0.000	0.000
48	A	130	ARG	1	0.789	0.872	13.696	20.137	20.137	0.000	0.000	0.000	0.000
49	A	131	THR	0	0.047	0.016	16.271	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	132	PHE	0	-0.024	-0.017	14.552	0.013	0.013	0.000	0.000	0.000	0.000
51	A	133	PHE	0	0.023	0.000	20.326	0.420	0.420	0.000	0.000	0.000	0.000
52	A	134	LEU	0	-0.031	0.008	24.071	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	135	THR	0	0.031	0.016	26.872	0.304	0.304	0.000	0.000	0.000	0.000
54	A	136	GLN	0	0.004	0.010	29.433	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	137	GLY	0	0.028	0.017	31.073	0.257	0.257	0.000	0.000	0.000	0.000
56	A	138	ALA	0	-0.016	0.008	32.288	0.134	0.134	0.000	0.000	0.000	0.000
57	A	139	LEU	0	0.020	0.004	32.097	-0.333	-0.333	0.000	0.000	0.000	0.000
58	A	140	LEU	0	0.012	-0.015	33.681	0.275	0.275	0.000	0.000	0.000	0.000
59	A	141	ASN	0	-0.037	-0.042	36.495	0.083	0.083	0.000	0.000	0.000	0.000
60	A	142	ASP	-1	-0.741	-0.842	38.590	-7.853	-7.853	0.000	0.000	0.000	0.000
61	A	143	LYS	1	0.946	0.992	40.551	7.220	7.220	0.000	0.000	0.000	0.000
62	A	144	HIS	0	-0.114	-0.081	38.409	0.197	0.197	0.000	0.000	0.000	0.000
63	A	145	SER	0	-0.039	-0.029	38.084	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	146	ASN	0	-0.017	-0.019	39.053	0.002	0.002	0.000	0.000	0.000	0.000
65	A	147	GLY	0	0.039	0.027	39.592	0.127	0.127	0.000	0.000	0.000	0.000
66	A	148	THR	0	-0.048	-0.026	40.650	0.018	0.018	0.000	0.000	0.000	0.000
67	A	149	VAL	0	-0.055	-0.016	37.727	0.080	0.080	0.000	0.000	0.000	0.000
68	A	150	LYS	1	0.974	0.988	38.595	7.653	7.653	0.000	0.000	0.000	0.000
69	A	151	ASP	-1	-0.779	-0.885	34.792	-9.267	-9.267	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.822	0.887	33.671	8.353	8.353	0.000	0.000	0.000	0.000
71	A	153	SER	0	-0.040	-0.033	34.096	0.272	0.272	0.000	0.000	0.000	0.000
72	A	154	PRO	0	-0.011	-0.014	33.479	-0.262	-0.262	0.000	0.000	0.000	0.000
73	A	155	PHE	0	0.017	-0.006	33.012	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	156	ARG	1	0.728	0.879	29.488	10.045	10.045	0.000	0.000	0.000	0.000
75	A	157	THR	0	-0.002	-0.010	26.062	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	158	LEU	0	0.004	0.018	19.896	0.031	0.031	0.000	0.000	0.000	0.000
77	A	159	MET	0	-0.049	-0.026	21.852	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	160	SER	0	0.058	0.006	17.553	-0.311	-0.311	0.000	0.000	0.000	0.000
79	A	161	CYS	0	-0.040	-0.003	19.640	0.206	0.206	0.000	0.000	0.000	0.000
80	A	162	PRO	0	0.052	0.017	17.130	-0.691	-0.691	0.000	0.000	0.000	0.000
81	A	163	ILE	0	0.033	0.022	17.368	0.807	0.807	0.000	0.000	0.000	0.000
82	A	164	GLY	0	-0.001	-0.006	19.639	0.055	0.055	0.000	0.000	0.000	0.000
83	A	165	VAL	0	-0.039	-0.005	21.690	0.564	0.564	0.000	0.000	0.000	0.000
84	A	166	ALA	0	0.019	0.008	24.112	0.013	0.013	0.000	0.000	0.000	0.000
85	A	167	PRO	0	0.027	0.022	25.034	-0.186	-0.186	0.000	0.000	0.000	0.000
86	A	168	SER	0	0.024	0.002	26.034	0.520	0.520	0.000	0.000	0.000	0.000
87	A	169	PRO	0	0.005	0.002	26.000	-0.558	-0.558	0.000	0.000	0.000	0.000
88	A	169	SER	0	0.014	0.007	26.343	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	170	ASN	0	-0.068	-0.010	22.521	-0.237	-0.237	0.000	0.000	0.000	0.000
90	A	171	SER	0	-0.018	-0.016	21.482	-0.755	-0.755	0.000	0.000	0.000	0.000
91	A	172	ARG	1	0.827	0.917	13.199	21.000	21.000	0.000	0.000	0.000	0.000
92	A	173	PHE	0	0.027	-0.001	20.365	0.218	0.218	0.000	0.000	0.000	0.000
93	A	174	GLU	-1	-0.767	-0.835	17.101	-19.238	-19.238	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.040	-0.035	20.187	0.044	0.044	0.000	0.000	0.000	0.000
95	A	176	VAL	0	0.033	0.019	23.192	0.187	0.187	0.000	0.000	0.000	0.000
96	A	177	ALA	0	-0.068	-0.041	25.270	-0.159	-0.159	0.000	0.000	0.000	0.000
97	A	178	TRP	0	-0.053	-0.040	27.359	0.095	0.095	0.000	0.000	0.000	0.000
98	A	179	SER	0	-0.015	-0.032	27.848	0.213	0.213	0.000	0.000	0.000	0.000
99	A	180	ALA	0	0.000	-0.020	22.634	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	181	THR	0	-0.049	-0.028	19.808	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	182	ALA	0	0.020	0.007	16.087	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	183	CYS	0	-0.013	0.031	13.738	0.847	0.847	0.000	0.000	0.000	0.000
103	A	184	SER	0	-0.006	0.002	7.915	-2.241	-2.241	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.737	-0.869	7.730	-34.927	-34.927	0.000	0.000	0.000	0.000
105	A	186	GLY	0	0.013	0.014	5.341	-0.904	-0.904	0.000	0.000	0.000	0.000
108	A	189	TRP	0	0.000	0.005	7.337	0.371	0.371	0.000	0.000	0.000	0.000
109	A	190	LEU	0	-0.022	-0.007	10.906	0.924	0.924	0.000	0.000	0.000	0.000
110	A	191	THR	0	-0.038	-0.026	13.793	0.262	0.262	0.000	0.000	0.000	0.000
111	A	192	ILE	0	0.005	-0.004	17.188	0.262	0.262	0.000	0.000	0.000	0.000
112	A	193	GLY	0	0.053	0.030	20.620	0.174	0.174	0.000	0.000	0.000	0.000
113	A	194	ILE	0	-0.043	-0.018	23.813	0.153	0.153	0.000	0.000	0.000	0.000
114	A	195	THR	0	0.054	0.027	27.277	0.331	0.331	0.000	0.000	0.000	0.000
115	A	196	GLY	0	0.026	0.020	30.175	0.087	0.087	0.000	0.000	0.000	0.000
116	A	197	PRO	0	0.008	-0.004	33.608	0.031	0.031	0.000	0.000	0.000	0.000
117	A	198	ASP	-1	-0.770	-0.870	36.293	-8.475	-8.475	0.000	0.000	0.000	0.000
118	A	199	ALA	0	0.015	0.013	37.001	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	200	THR	0	-0.080	-0.047	36.423	0.004	0.004	0.000	0.000	0.000	0.000
120	A	201	ALA	0	0.022	0.034	32.075	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	202	VAL	0	0.006	-0.017	28.003	0.018	0.018	0.000	0.000	0.000	0.000
122	A	203	ALA	0	0.023	0.023	24.888	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	204	VAL	0	-0.008	-0.014	22.521	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.006	0.009	19.396	-0.417	-0.417	0.000	0.000	0.000	0.000
125	A	206	LYS	1	0.866	0.925	17.393	15.390	15.390	0.000	0.000	0.000	0.000
126	A	207	TYR	0	-0.026	-0.049	7.883	-0.896	-0.896	0.000	0.000	0.000	0.000
127	A	208	ASN	0	0.006	-0.005	8.816	0.174	0.174	0.000	0.000	0.000	0.000
128	A	209	GLY	0	0.058	0.033	12.963	0.556	0.556	0.000	0.000	0.000	0.000
129	A	210	ILE	0	-0.026	-0.012	16.174	1.402	1.402	0.000	0.000	0.000	0.000
130	A	211	ILE	0	-0.011	-0.012	17.772	-0.487	-0.487	0.000	0.000	0.000	0.000
131	A	212	THR	0	-0.056	-0.033	16.149	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	213	ASP	-1	-0.794	-0.896	19.615	-13.381	-13.381	0.000	0.000	0.000	0.000
133	A	214	THR	0	-0.095	-0.046	22.473	0.070	0.070	0.000	0.000	0.000	0.000
134	A	215	LEU	0	0.034	0.033	25.494	0.244	0.244	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.910	0.954	27.328	9.117	9.117	0.000	0.000	0.000	0.000
136	A	217	SER	0	-0.061	-0.065	30.948	0.081	0.081	0.000	0.000	0.000	0.000
137	A	218	TRP	0	0.010	-0.017	30.071	0.121	0.121	0.000	0.000	0.000	0.000
138	A	219	LYS	1	0.794	0.910	35.127	8.431	8.431	0.000	0.000	0.000	0.000
139	A	220	GLY	0	0.016	0.035	36.874	0.243	0.243	0.000	0.000	0.000	0.000
140	A	221	ASN	0	-0.087	-0.047	37.215	0.150	0.150	0.000	0.000	0.000	0.000
141	A	222	ILE	0	0.024	0.009	34.098	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	223	MET	0	-0.046	0.017	28.833	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	224	ARG	1	0.760	0.852	29.427	9.064	9.064	0.000	0.000	0.000	0.000
144	A	225	THR	0	0.001	-0.014	24.235	-0.254	-0.254	0.000	0.000	0.000	0.000
145	A	226	GLN	0	0.003	-0.001	20.932	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	227	GLU	-1	-0.704	-0.798	24.817	-11.372	-11.372	0.000	0.000	0.000	0.000
147	A	228	SER	0	0.012	-0.010	21.857	0.381	0.381	0.000	0.000	0.000	0.000
148	A	229	GLU	-1	-0.794	-0.847	15.206	-20.503	-20.503	0.000	0.000	0.000	0.000
149	A	231	VAL	0	0.018	-0.002	15.651	-1.110	-1.110	0.000	0.000	0.000	0.000
150	A	232	CYS	0	-0.079	-0.023	11.453	-0.459	-0.459	0.000	0.000	0.000	0.000
151	A	233	GLN	0	0.019	-0.010	12.704	-0.843	-0.843	0.000	0.000	0.000	0.000
152	A	234	ASP	-1	-0.782	-0.863	11.778	-21.648	-21.648	0.000	0.000	0.000	0.000
153	A	235	GLU	-1	-0.859	-0.941	9.147	-28.297	-28.297	0.000	0.000	0.000	0.000
154	A	236	PHE	0	-0.051	-0.011	11.092	0.794	0.794	0.000	0.000	0.000	0.000
155	A	238	TYR	0	0.036	0.013	15.217	1.274	1.274	0.000	0.000	0.000	0.000
156	A	239	THR	0	-0.009	-0.024	18.790	-0.164	-0.164	0.000	0.000	0.000	0.000
157	A	240	LEU	0	0.007	0.007	21.389	0.336	0.336	0.000	0.000	0.000	0.000
158	A	241	ILE	0	-0.028	-0.012	24.321	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	242	THR	0	0.020	-0.009	27.572	0.115	0.115	0.000	0.000	0.000	0.000
160	A	243	ASP	-1	-0.682	-0.826	31.354	-9.153	-9.153	0.000	0.000	0.000	0.000
161	A	244	GLY	0	0.032	0.011	34.236	0.154	0.154	0.000	0.000	0.000	0.000
162	A	245	PRO	0	0.014	0.013	37.494	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	246	SER	0	0.019	0.009	37.804	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	247	ASP	-1	-0.829	-0.907	39.438	-7.175	-7.175	0.000	0.000	0.000	0.000
165	A	248	ALA	0	-0.018	-0.020	41.785	0.159	0.159	0.000	0.000	0.000	0.000
166	A	249	GLN	0	0.011	0.010	39.204	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	250	ALA	0	-0.021	0.010	36.017	0.087	0.087	0.000	0.000	0.000	0.000
168	A	251	PHE	0	0.035	-0.009	35.646	0.149	0.149	0.000	0.000	0.000	0.000
169	A	252	TYR	0	0.041	0.017	31.189	-0.178	-0.178	0.000	0.000	0.000	0.000
170	A	253	LYS	1	0.898	0.968	28.120	10.146	10.146	0.000	0.000	0.000	0.000
171	A	254	ILE	0	0.015	0.029	23.595	-0.225	-0.225	0.000	0.000	0.000	0.000
172	A	255	LEU	0	-0.021	-0.017	21.894	0.231	0.231	0.000	0.000	0.000	0.000
173	A	256	LYS	1	0.926	0.965	19.224	14.649	14.649	0.000	0.000	0.000	0.000
174	A	257	ILE	0	-0.001	0.013	16.109	0.341	0.341	0.000	0.000	0.000	0.000
175	A	258	LYS	1	0.872	0.937	12.323	21.914	21.914	0.000	0.000	0.000	0.000
176	A	259	LYS	1	0.811	0.895	7.703	35.493	35.493	0.000	0.000	0.000	0.000
177	A	260	GLY	0	0.038	0.019	13.203	0.815	0.815	0.000	0.000	0.000	0.000
178	A	261	LYS	1	0.930	0.974	16.056	19.241	19.241	0.000	0.000	0.000	0.000
179	A	262	ILE	0	0.009	0.000	18.541	-0.724	-0.724	0.000	0.000	0.000	0.000
180	A	263	VAL	0	-0.074	-0.033	18.731	0.311	0.311	0.000	0.000	0.000	0.000
181	A	264	SER	0	-0.027	-0.018	21.471	0.168	0.168	0.000	0.000	0.000	0.000
182	A	265	VAL	0	0.035	-0.005	23.643	-0.449	-0.449	0.000	0.000	0.000	0.000
183	A	266	LYS	1	0.889	0.950	26.220	10.992	10.992	0.000	0.000	0.000	0.000
184	A	267	ASP	-1	-0.908	-0.959	29.011	-9.807	-9.807	0.000	0.000	0.000	0.000
185	A	268	VAL	0	-0.041	-0.028	29.593	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	269	ASP	-1	-0.927	-0.960	32.541	-8.079	-8.079	0.000	0.000	0.000	0.000
187	A	270	ALA	0	0.036	0.000	35.006	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	271	PRO	0	0.000	0.013	37.136	0.065	0.065	0.000	0.000	0.000	0.000
189	A	272	GLY	0	-0.028	-0.017	40.908	0.043	0.043	0.000	0.000	0.000	0.000
190	A	273	PHE	0	0.038	0.013	35.573	0.043	0.043	0.000	0.000	0.000	0.000
191	A	274	HIS	0	-0.072	-0.026	36.859	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	275	PHE	0	0.039	0.018	30.999	-0.123	-0.123	0.000	0.000	0.000	0.000
193	A	276	GLU	-1	-0.802	-0.896	31.262	-9.074	-9.074	0.000	0.000	0.000	0.000
194	A	277	GLU	-1	-0.737	-0.840	27.987	-10.102	-10.102	0.000	0.000	0.000	0.000
195	A	278	CYS	0	-0.069	-0.020	25.829	-0.426	-0.426	0.000	0.000	0.000	0.000
196	A	279	SER	0	-0.010	-0.024	23.828	-0.668	-0.668	0.000	0.000	0.000	0.000
197	A	280	CYS	0	-0.068	-0.027	20.877	-0.208	-0.208	0.000	0.000	0.000	0.000
198	A	281	TYR	0	0.016	-0.011	18.911	-0.432	-0.432	0.000	0.000	0.000	0.000
199	A	282	PRO	0	-0.015	-0.003	15.307	0.351	0.351	0.000	0.000	0.000	0.000
200	A	283	SER	0	-0.022	-0.031	18.311	0.261	0.261	0.000	0.000	0.000	0.000
201	A	284	GLY	0	0.077	0.045	19.662	0.410	0.410	0.000	0.000	0.000	0.000
202	A	285	GLU	-1	-0.964	-0.989	18.802	-14.504	-14.504	0.000	0.000	0.000	0.000
203	A	286	ASN	0	-0.054	-0.008	19.897	0.428	0.428	0.000	0.000	0.000	0.000
204	A	287	VAL	0	-0.024	-0.010	18.847	-0.991	-0.991	0.000	0.000	0.000	0.000
205	A	288	GLU	-1	-0.732	-0.829	21.435	-11.072	-11.072	0.000	0.000	0.000	0.000
206	A	290	VAL	0	0.041	0.016	25.506	0.518	0.518	0.000	0.000	0.000	0.000
207	A	292	ARG	1	0.843	0.910	30.025	9.455	9.455	0.000	0.000	0.000	0.000
208	A	293	ASP	-1	-0.711	-0.836	33.149	-8.286	-8.286	0.000	0.000	0.000	0.000
209	A	294	ASN	0	-0.017	0.005	36.446	0.008	0.008	0.000	0.000	0.000	0.000
210	A	295	TRP	0	-0.029	-0.012	38.424	0.186	0.186	0.000	0.000	0.000	0.000
211	A	296	ARG	1	0.823	0.883	41.133	7.692	7.692	0.000	0.000	0.000	0.000
212	A	297	GLY	0	0.018	0.017	39.581	0.143	0.143	0.000	0.000	0.000	0.000
213	A	298	SER	0	0.034	-0.001	39.140	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	299	ASN	0	-0.049	-0.017	38.036	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	300	ARG	1	0.840	0.918	31.754	9.611	9.611	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.015	0.027	32.952	0.014	0.014	0.000	0.000	0.000	0.000
217	A	302	TRP	0	-0.007	-0.020	29.667	-0.510	-0.510	0.000	0.000	0.000	0.000
218	A	303	ILE	0	-0.016	-0.019	26.977	0.292	0.292	0.000	0.000	0.000	0.000
219	A	304	ARG	1	0.803	0.903	25.633	10.756	10.756	0.000	0.000	0.000	0.000
220	A	305	PHE	0	-0.018	-0.025	21.399	0.419	0.419	0.000	0.000	0.000	0.000
221	A	306	ASN	0	0.082	0.049	23.433	-0.196	-0.196	0.000	0.000	0.000	0.000
222	A	308	SER	0	0.071	0.024	19.764	0.144	0.144	0.000	0.000	0.000	0.000
223	A	309	ASP	-1	-0.885	-0.937	21.280	-13.453	-13.453	0.000	0.000	0.000	0.000
224	A	310	LEU	0	-0.054	-0.035	22.398	0.453	0.453	0.000	0.000	0.000	0.000
225	A	311	ASP	-1	-0.914	-0.929	25.777	-10.330	-10.330	0.000	0.000	0.000	0.000
226	A	312	TYR	0	-0.009	-0.018	27.398	-0.467	-0.467	0.000	0.000	0.000	0.000
227	A	313	GLN	0	-0.029	-0.008	29.518	0.137	0.137	0.000	0.000	0.000	0.000
228	A	314	ILE	0	-0.008	0.003	30.697	-0.341	-0.341	0.000	0.000	0.000	0.000
229	A	315	GLY	0	0.022	0.006	33.150	0.252	0.252	0.000	0.000	0.000	0.000
230	A	316	TYR	0	-0.063	-0.057	34.537	-0.153	-0.153	0.000	0.000	0.000	0.000
231	A	317	VAL	0	-0.011	-0.011	32.336	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	318	CYS	0	-0.004	0.022	35.062	0.067	0.067	0.000	0.000	0.000	0.000
233	A	319	SER	0	0.065	0.018	36.946	0.306	0.306	0.000	0.000	0.000	0.000
234	A	320	GLY	0	-0.019	-0.016	38.793	0.006	0.006	0.000	0.000	0.000	0.000
235	A	321	VAL	0	-0.053	-0.018	37.676	0.125	0.125	0.000	0.000	0.000	0.000
236	A	322	PHE	0	-0.031	-0.009	37.638	-0.238	-0.238	0.000	0.000	0.000	0.000
237	A	323	GLY	0	0.064	0.021	35.043	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	324	ASP	-1	-0.747	-0.873	34.903	-9.314	-9.314	0.000	0.000	0.000	0.000
239	A	325	ASN	0	-0.114	-0.057	36.996	0.201	0.201	0.000	0.000	0.000	0.000
240	A	326	PRO	0	-0.011	-0.013	38.851	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	327	ARG	1	0.874	0.926	38.497	8.039	8.039	0.000	0.000	0.000	0.000
242	A	328	PRO	0	-0.029	-0.010	42.893	0.149	0.149	0.000	0.000	0.000	0.000
243	A	329	MET	0	0.023	0.002	44.506	-0.103	-0.103	0.000	0.000	0.000	0.000
244	A	330	ASP	-1	-0.755	-0.842	41.752	-7.779	-7.779	0.000	0.000	0.000	0.000
245	A	332	SER	0	-0.040	-0.030	44.372	0.238	0.238	0.000	0.000	0.000	0.000
246	A	333	THR	0	-0.041	-0.030	45.044	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	335	GLY	0	0.041	0.024	41.848	0.052	0.052	0.000	0.000	0.000	0.000
248	A	336	SER	0	-0.031	-0.034	41.028	0.129	0.129	0.000	0.000	0.000	0.000
249	A	338	ASN	0	-0.025	-0.004	37.634	-0.169	-0.169	0.000	0.000	0.000	0.000
250	A	339	SER	0	0.027	0.021	39.696	0.065	0.065	0.000	0.000	0.000	0.000
251	A	340	PRO	0	-0.011	0.026	40.208	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	341	ILE	0	-0.015	0.003	41.522	0.222	0.222	0.000	0.000	0.000	0.000
253	A	342	ASN	0	0.054	0.032	43.452	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	342	ASN	0	0.022	-0.010	45.699	0.008	0.008	0.000	0.000	0.000	0.000
255	A	343	GLY	0	-0.011	0.000	48.606	0.055	0.055	0.000	0.000	0.000	0.000
256	A	344	LYS	1	0.854	0.932	45.079	6.846	6.846	0.000	0.000	0.000	0.000
257	A	345	GLY	0	0.020	0.019	42.324	-0.120	-0.120	0.000	0.000	0.000	0.000
258	A	346	ARG	1	0.733	0.877	41.480	7.374	7.374	0.000	0.000	0.000	0.000
259	A	347	TYR	0	-0.030	-0.021	40.605	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	348	GLY	0	0.087	0.050	37.074	0.003	0.003	0.000	0.000	0.000	0.000
261	A	349	VAL	0	-0.097	-0.042	33.134	0.059	0.059	0.000	0.000	0.000	0.000
262	A	350	LYS	1	0.838	0.939	25.230	12.223	12.223	0.000	0.000	0.000	0.000
263	A	351	GLY	0	0.065	0.027	29.812	0.113	0.113	0.000	0.000	0.000	0.000
264	A	352	PHE	0	-0.004	0.011	25.778	-0.382	-0.382	0.000	0.000	0.000	0.000
265	A	353	SER	0	-0.027	-0.022	27.298	0.624	0.624	0.000	0.000	0.000	0.000
266	A	354	PHE	0	-0.034	-0.007	21.447	-0.454	-0.454	0.000	0.000	0.000	0.000
267	A	355	ARG	1	0.862	0.939	26.271	11.265	11.265	0.000	0.000	0.000	0.000
268	A	356	TYR	0	-0.039	-0.049	23.378	-0.510	-0.510	0.000	0.000	0.000	0.000
269	A	357	GLY	0	0.012	0.015	28.210	0.362	0.362	0.000	0.000	0.000	0.000
270	A	358	ASP	-1	-0.846	-0.928	30.203	-9.265	-9.265	0.000	0.000	0.000	0.000
271	A	359	GLY	0	0.002	0.016	32.276	0.227	0.227	0.000	0.000	0.000	0.000
272	A	360	VAL	0	-0.058	-0.037	30.304	-0.407	-0.407	0.000	0.000	0.000	0.000
273	A	361	TRP	0	0.008	0.010	28.059	0.286	0.286	0.000	0.000	0.000	0.000
274	A	362	ILE	0	0.011	-0.002	29.442	-0.360	-0.360	0.000	0.000	0.000	0.000
275	A	363	GLY	0	0.034	0.014	30.230	0.157	0.157	0.000	0.000	0.000	0.000
276	A	364	ARG	1	0.690	0.805	31.195	8.264	8.264	0.000	0.000	0.000	0.000
277	A	365	THR	0	0.006	-0.002	34.334	-0.055	-0.055	0.000	0.000	0.000	0.000
278	A	366	LYS	1	0.776	0.903	36.759	8.445	8.445	0.000	0.000	0.000	0.000
279	A	367	SER	0	0.009	0.015	39.764	0.215	0.215	0.000	0.000	0.000	0.000
280	A	368	LEU	0	0.039	0.023	40.878	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	369	GLU	-1	-0.864	-0.935	43.194	-6.778	-6.778	0.000	0.000	0.000	0.000
282	A	370	SER	0	-0.041	-0.021	41.829	0.117	0.117	0.000	0.000	0.000	0.000
283	A	371	ARG	1	0.935	0.979	35.746	8.725	8.725	0.000	0.000	0.000	0.000
284	A	372	SER	0	0.048	0.023	38.330	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	373	GLY	0	0.088	0.032	37.653	0.055	0.055	0.000	0.000	0.000	0.000
286	A	374	PHE	0	-0.042	-0.040	30.252	-0.178	-0.178	0.000	0.000	0.000	0.000
287	A	375	GLU	-1	-0.827	-0.906	34.434	-8.252	-8.252	0.000	0.000	0.000	0.000
288	A	376	MET	0	-0.038	0.015	27.535	-0.183	-0.183	0.000	0.000	0.000	0.000
289	A	377	VAL	0	0.015	0.006	32.306	0.164	0.164	0.000	0.000	0.000	0.000
290	A	378	TRP	0	0.009	0.016	30.468	-0.323	-0.323	0.000	0.000	0.000	0.000
291	A	379	ASP	0	0.023	-0.019	33.862	0.314	0.314	0.000	0.000	0.000	0.000
292	A	380	ALA	0	0.004	0.002	34.481	-0.225	-0.225	0.000	0.000	0.000	0.000
293	A	381	ASN	0	0.010	-0.002	35.445	-0.199	-0.199	0.000	0.000	0.000	0.000
294	A	382	GLY	0	0.027	0.017	35.605	0.056	0.056	0.000	0.000	0.000	0.000
295	A	383	TRP	0	-0.023	-0.033	28.979	-0.122	-0.122	0.000	0.000	0.000	0.000
296	A	384	VAL	0	-0.040	-0.027	34.437	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	385	SER	0	-0.043	-0.042	37.515	0.302	0.302	0.000	0.000	0.000	0.000
298	A	386	THR	0	-0.051	-0.023	39.639	-0.120	-0.120	0.000	0.000	0.000	0.000
299	A	387	ASP	-1	-0.760	-0.829	40.438	-7.793	-7.793	0.000	0.000	0.000	0.000
300	A	388	LYS	1	0.911	0.960	41.337	6.642	6.642	0.000	0.000	0.000	0.000
301	A	389	ASP	-1	-0.908	-0.949	42.706	-7.108	-7.108	0.000	0.000	0.000	0.000
302	A	390	SER	0	-0.019	-0.006	38.074	-0.117	-0.117	0.000	0.000	0.000	0.000
303	A	391	ASN	0	-0.031	-0.028	36.782	0.045	0.045	0.000	0.000	0.000	0.000
304	A	392	GLY	0	0.039	0.011	36.193	-0.103	-0.103	0.000	0.000	0.000	0.000
305	A	394	VAL	0	0.001	0.005	35.907	-0.117	-0.117	0.000	0.000	0.000	0.000
306	A	395	GLN	0	-0.024	0.002	29.715	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	396	ASP	-1	-0.838	-0.899	34.069	-8.495	-8.495	0.000	0.000	0.000	0.000
308	A	397	ILE	0	-0.011	-0.007	29.773	-0.226	-0.226	0.000	0.000	0.000	0.000
309	A	398	ILE	0	-0.016	-0.011	32.809	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	399	ASP	-1	-0.762	-0.831	35.908	-7.908	-7.908	0.000	0.000	0.000	0.000
311	A	400	ASN	0	0.056	-0.006	39.499	-0.259	-0.259	0.000	0.000	0.000	0.000
312	A	401	ASP	-1	-0.915	-0.927	41.817	-7.042	-7.042	0.000	0.000	0.000	0.000
313	A	402	ASN	0	-0.079	-0.054	38.379	-0.058	-0.058	0.000	0.000	0.000	0.000
314	A	403	TRP	0	0.000	-0.010	38.163	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	404	SER	0	-0.029	-0.038	33.993	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	405	GLY	0	0.005	-0.015	32.986	0.159	0.159	0.000	0.000	0.000	0.000
317	A	406	TYR	0	-0.081	-0.063	28.898	0.222	0.222	0.000	0.000	0.000	0.000
318	A	407	SER	0	-0.032	-0.027	27.614	-0.136	-0.136	0.000	0.000	0.000	0.000
319	A	408	GLY	0	0.052	0.012	24.569	0.178	0.178	0.000	0.000	0.000	0.000
320	A	409	SER	0	-0.020	-0.014	21.483	0.142	0.142	0.000	0.000	0.000	0.000
321	A	410	PHE	0	-0.020	-0.014	16.321	-0.230	-0.230	0.000	0.000	0.000	0.000
322	A	411	SER	0	-0.047	-0.038	15.505	0.841	0.841	0.000	0.000	0.000	0.000
323	A	412	ILE	0	0.039	0.023	12.141	-1.613	-1.613	0.000	0.000	0.000	0.000
324	A	412	ARG	1	0.896	0.946	9.597	25.735	25.735	0.000	0.000	0.000	0.000
325	A	412	GLY	0	0.072	0.033	11.241	-0.173	-0.173	0.000	0.000	0.000	0.000
326	A	412	GLU	-1	-0.822	-0.896	5.916	-30.210	-30.210	0.000	0.000	0.000	0.000
327	A	412	THR	0	-0.059	-0.011	6.656	-4.432	-4.432	0.000	0.000	0.000	0.000
328	A	413	THR	0	-0.047	-0.025	8.927	2.076	2.076	0.000	0.000	0.000	0.000
329	A	414	GLY	0	0.052	0.033	11.948	-0.281	-0.281	0.000	0.000	0.000	0.000
330	A	415	ARG	1	0.887	0.931	12.918	17.832	17.832	0.000	0.000	0.000	0.000
331	A	416	ASN	0	0.016	0.002	14.139	-1.418	-1.418	0.000	0.000	0.000	0.000
332	A	418	THR	0	0.036	0.013	14.972	-1.745	-1.745	0.000	0.000	0.000	0.000
333	A	419	VAL	0	-0.003	-0.010	15.545	1.520	1.520	0.000	0.000	0.000	0.000
334	A	420	PRO	0	0.016	0.031	17.080	-0.774	-0.774	0.000	0.000	0.000	0.000
335	A	421	CYS	0	-0.057	-0.034	18.493	-0.515	-0.515	0.000	0.000	0.000	0.000
336	A	422	PHE	0	0.049	0.016	20.591	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	423	TRP	0	0.025	0.023	21.698	0.161	0.161	0.000	0.000	0.000	0.000
338	A	424	VAL	0	-0.012	-0.004	24.636	0.299	0.299	0.000	0.000	0.000	0.000
339	A	425	GLU	-1	-0.742	-0.846	28.335	-10.424	-10.424	0.000	0.000	0.000	0.000
340	A	426	MET	0	-0.099	-0.036	29.708	0.280	0.280	0.000	0.000	0.000	0.000
341	A	427	ILE	0	-0.040	-0.015	32.973	0.001	0.001	0.000	0.000	0.000	0.000
342	A	428	ARG	1	0.730	0.821	35.170	8.417	8.417	0.000	0.000	0.000	0.000
343	A	429	GLY	0	0.041	0.009	37.957	-0.125	-0.125	0.000	0.000	0.000	0.000
344	A	430	GLN	0	-0.043	0.007	40.779	0.200	0.200	0.000	0.000	0.000	0.000
345	A	431	PRO	0	-0.016	-0.015	40.166	-0.242	-0.242	0.000	0.000	0.000	0.000
346	A	432	LYS	1	0.847	0.930	42.071	7.491	7.491	0.000	0.000	0.000	0.000
347	A	433	GLU	-1	-0.761	-0.850	40.969	-7.672	-7.672	0.000	0.000	0.000	0.000
348	A	435	LYS	1	0.945	0.962	44.668	6.248	6.248	0.000	0.000	0.000	0.000
349	A	436	THR	0	0.002	-0.010	41.929	0.083	0.083	0.000	0.000	0.000	0.000
350	A	437	ILE	0	0.041	0.023	42.698	0.037	0.037	0.000	0.000	0.000	0.000
351	A	438	TRP	0	0.027	0.026	37.518	-0.139	-0.139	0.000	0.000	0.000	0.000
352	A	439	THR	0	-0.003	-0.016	36.149	0.158	0.158	0.000	0.000	0.000	0.000
353	A	440	SER	0	0.003	-0.001	32.798	-0.213	-0.213	0.000	0.000	0.000	0.000
354	A	441	GLY	0	-0.020	-0.002	31.092	0.193	0.193	0.000	0.000	0.000	0.000
355	A	442	SER	0	-0.104	-0.055	29.874	-0.052	-0.052	0.000	0.000	0.000	0.000
356	A	443	SER	0	-0.021	-0.059	25.563	-0.148	-0.148	0.000	0.000	0.000	0.000
357	A	444	ILE	0	0.011	-0.002	26.837	0.042	0.042	0.000	0.000	0.000	0.000
358	A	445	ALA	0	0.012	0.003	22.277	-0.157	-0.157	0.000	0.000	0.000	0.000
359	A	446	PHE	0	0.014	0.016	23.730	0.115	0.115	0.000	0.000	0.000	0.000
360	A	448	GLY	0	0.032	-0.001	21.281	0.506	0.506	0.000	0.000	0.000	0.000
361	A	449	VAL	0	0.006	0.007	22.101	0.403	0.403	0.000	0.000	0.000	0.000
362	A	450	ASN	0	0.004	-0.001	23.823	0.751	0.751	0.000	0.000	0.000	0.000
363	A	451	SER	0	-0.002	-0.010	26.041	0.053	0.053	0.000	0.000	0.000	0.000
364	A	452	ASP	-1	-0.887	-0.940	28.168	-9.789	-9.789	0.000	0.000	0.000	0.000
365	A	453	THR	0	-0.028	-0.008	27.759	-0.205	-0.205	0.000	0.000	0.000	0.000
366	A	454	THR	0	-0.027	-0.028	30.797	0.410	0.410	0.000	0.000	0.000	0.000
367	A	455	GLY	0	0.021	0.028	32.500	-0.296	-0.296	0.000	0.000	0.000	0.000
368	A	456	TRP	0	-0.042	-0.036	34.086	0.137	0.137	0.000	0.000	0.000	0.000
369	A	457	SER	0	-0.001	-0.028	35.779	-0.106	-0.106	0.000	0.000	0.000	0.000
370	A	458	TRP	0	-0.024	-0.001	31.416	0.001	0.001	0.000	0.000	0.000	0.000
371	A	459	PRO	0	0.057	0.026	32.818	-0.298	-0.298	0.000	0.000	0.000	0.000
372	A	460	ASP	-1	-0.752	-0.889	33.453	-9.246	-9.246	0.000	0.000	0.000	0.000
373	A	461	GLY	0	0.038	0.010	34.510	-0.095	-0.095	0.000	0.000	0.000	0.000
374	A	462	ALA	0	-0.034	-0.009	37.044	0.141	0.141	0.000	0.000	0.000	0.000
375	A	463	LEU	0	-0.015	-0.004	38.695	0.111	0.111	0.000	0.000	0.000	0.000
376	A	464	LEU	0	-0.001	0.018	39.768	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	465	PRO	0	-0.020	-0.020	43.733	0.112	0.112	0.000	0.000	0.000	0.000
378	A	466	PHE	0	-0.034	-0.029	37.721	-0.055	-0.055	0.000	0.000	0.000	0.000
379	A	467	ASP	-1	-0.884	-0.939	43.749	-7.123	-7.123	0.000	0.000	0.000	0.000
380	A	468	ILE	-1	-0.987	-0.961	43.678	-6.961	-6.961	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:VAL)