FMO DATABASE

FMODB ID: 3M81L

Calculation Name: 3NSS-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | MAN | ACT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NSS

Chain ID: A

ChEMBL ID:

UniProt ID: C3W5S3

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	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6818052.194511
FMO2-HF: Nuclear repulsion	6665605.822851
FMO2-HF: Total energy	-152446.37166
FMO2-MP2: Total energy	-152882.055629

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:SER)

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

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.
-59.977	-55.744	3.444	-3.1	-4.573	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.910

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	LYS	1	0.876	0.950	3.844	30.306	31.614	-0.016	-0.533	-0.758	-0.002
45	A	126	PRO	0	-0.006	-0.019	4.796	1.498	1.525	-0.001	-0.004	-0.021	0.000
103	A	184	HIS	0	0.054	0.035	4.153	0.644	0.664	-0.001	-0.007	-0.011	0.000
105	A	186	GLY	0	0.013	0.026	4.923	0.324	0.372	-0.001	-0.018	-0.028	0.000
106	A	187	ILE	0	-0.144	-0.092	2.176	-20.684	-18.161	3.463	-2.670	-3.317	-0.028
107	A	188	ASN	0	-0.034	-0.034	3.241	-5.717	-5.410	0.000	0.132	-0.438	-0.003
4	A	85	LEU	0	0.029	0.009	6.124	0.892	0.892	0.000	0.000	0.000	0.000
5	A	86	ALA	0	0.006	0.001	8.685	1.732	1.732	0.000	0.000	0.000	0.000
6	A	87	GLY	0	0.011	-0.009	11.941	1.305	1.305	0.000	0.000	0.000	0.000
7	A	88	ASN	0	-0.004	-0.018	14.247	0.625	0.625	0.000	0.000	0.000	0.000
8	A	89	SER	0	0.001	0.018	16.828	0.809	0.809	0.000	0.000	0.000	0.000
9	A	90	SER	0	0.026	-0.004	18.764	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	91	LEU	0	-0.023	0.004	20.628	-0.560	-0.560	0.000	0.000	0.000	0.000
11	A	92	CYS	0	-0.088	-0.033	18.385	0.421	0.421	0.000	0.000	0.000	0.000
12	A	93	PRO	0	0.028	0.017	23.166	0.265	0.265	0.000	0.000	0.000	0.000
13	A	94	VAL	0	-0.041	0.009	25.060	-0.269	-0.269	0.000	0.000	0.000	0.000
14	A	95	SER	0	0.027	0.014	28.051	0.205	0.205	0.000	0.000	0.000	0.000
15	A	96	GLY	0	0.031	0.017	29.874	0.402	0.402	0.000	0.000	0.000	0.000
16	A	97	TRP	0	-0.027	-0.018	24.686	-0.685	-0.685	0.000	0.000	0.000	0.000
17	A	98	ALA	0	0.046	0.031	26.103	0.409	0.409	0.000	0.000	0.000	0.000
18	A	99	ILE	0	-0.034	-0.022	26.359	-0.367	-0.367	0.000	0.000	0.000	0.000
19	A	100	TYR	0	-0.037	-0.021	17.432	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	101	SER	0	-0.029	-0.020	23.090	-0.278	-0.278	0.000	0.000	0.000	0.000
21	A	102	LYS	1	0.871	0.914	25.198	9.740	9.740	0.000	0.000	0.000	0.000
22	A	103	ASP	-1	-0.734	-0.794	25.803	-10.915	-10.915	0.000	0.000	0.000	0.000
23	A	104	ASN	0	-0.042	-0.024	27.712	0.457	0.457	0.000	0.000	0.000	0.000
24	A	105	SER	0	0.021	-0.030	28.445	0.161	0.161	0.000	0.000	0.000	0.000
25	A	106	VAL	0	0.005	0.009	30.642	0.122	0.122	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.886	0.938	34.227	8.424	8.424	0.000	0.000	0.000	0.000
27	A	108	ILE	0	-0.005	0.003	30.689	0.215	0.215	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.023	0.008	33.577	0.102	0.102	0.000	0.000	0.000	0.000
29	A	110	SER	0	-0.019	0.014	34.397	0.206	0.206	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.907	0.946	36.844	8.057	8.057	0.000	0.000	0.000	0.000
31	A	112	GLY	0	-0.015	0.001	33.494	0.041	0.041	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.797	-0.882	31.100	-9.067	-9.067	0.000	0.000	0.000	0.000
33	A	114	VAL	0	-0.015	-0.003	28.926	-0.414	-0.414	0.000	0.000	0.000	0.000
34	A	115	PHE	0	-0.017	-0.024	24.985	0.330	0.330	0.000	0.000	0.000	0.000
35	A	116	VAL	0	-0.032	-0.010	29.854	0.038	0.038	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.047	-0.028	26.637	-0.272	-0.272	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.828	0.888	29.018	9.965	9.965	0.000	0.000	0.000	0.000
38	A	119	GLU	-1	-0.807	-0.894	26.454	-10.280	-10.280	0.000	0.000	0.000	0.000
39	A	120	PRO	0	-0.023	-0.008	24.413	-0.475	-0.475	0.000	0.000	0.000	0.000
40	A	121	PHE	0	-0.024	-0.019	17.965	0.122	0.122	0.000	0.000	0.000	0.000
41	A	122	ILE	0	-0.018	-0.002	17.977	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	123	SER	0	-0.020	-0.039	14.458	-0.343	-0.343	0.000	0.000	0.000	0.000
43	A	124	CYS	0	-0.078	-0.018	11.714	-0.504	-0.504	0.000	0.000	0.000	0.000
44	A	125	SER	0	0.006	-0.005	7.429	-1.315	-1.315	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.051	-0.009	5.521	-0.380	-0.380	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.832	-0.896	8.959	-19.888	-19.888	0.000	0.000	0.000	0.000
48	A	130	ARG	1	0.803	0.884	12.555	19.620	19.620	0.000	0.000	0.000	0.000
49	A	131	THR	0	0.050	0.016	16.299	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	132	PHE	0	0.000	-0.005	13.782	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	133	PHE	0	0.036	-0.002	19.820	0.584	0.584	0.000	0.000	0.000	0.000
52	A	134	LEU	0	-0.015	0.020	23.275	-0.315	-0.315	0.000	0.000	0.000	0.000
53	A	135	THR	0	0.033	0.012	25.436	0.596	0.596	0.000	0.000	0.000	0.000
54	A	136	GLN	0	-0.028	-0.033	27.905	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	137	GLY	0	-0.006	0.001	29.729	0.255	0.255	0.000	0.000	0.000	0.000
56	A	138	ALA	0	-0.021	0.003	30.898	0.173	0.173	0.000	0.000	0.000	0.000
57	A	139	LEU	0	0.015	0.008	30.681	-0.322	-0.322	0.000	0.000	0.000	0.000
58	A	140	LEU	0	0.017	-0.008	32.890	0.250	0.250	0.000	0.000	0.000	0.000
59	A	141	ASN	0	-0.009	-0.023	35.541	0.152	0.152	0.000	0.000	0.000	0.000
60	A	142	ASP	-1	-0.719	-0.834	37.208	-7.733	-7.733	0.000	0.000	0.000	0.000
61	A	143	LYS	1	0.939	0.983	39.248	7.143	7.143	0.000	0.000	0.000	0.000
62	A	144	HIS	0	-0.113	-0.079	36.864	0.204	0.204	0.000	0.000	0.000	0.000
63	A	145	SER	0	-0.013	-0.008	36.942	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	146	ASN	0	0.019	0.019	37.905	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	147	GLY	0	0.020	0.017	39.929	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	148	THR	0	-0.051	-0.051	35.489	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	149	ILE	0	0.007	0.014	35.955	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	150	LYS	1	0.845	0.916	37.080	8.055	8.055	0.000	0.000	0.000	0.000
69	A	151	ASP	-1	-0.857	-0.911	33.652	-8.851	-8.851	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.862	0.906	32.477	8.272	8.272	0.000	0.000	0.000	0.000
71	A	153	SER	0	-0.004	-0.008	32.546	0.301	0.301	0.000	0.000	0.000	0.000
72	A	154	PRO	0	0.005	0.001	31.697	-0.259	-0.259	0.000	0.000	0.000	0.000
73	A	155	TYR	0	0.029	0.002	30.815	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	156	ARG	1	0.741	0.877	28.677	9.952	9.952	0.000	0.000	0.000	0.000
75	A	157	THR	0	0.001	0.001	24.238	-0.260	-0.260	0.000	0.000	0.000	0.000
76	A	158	LEU	0	-0.001	0.021	18.829	0.064	0.064	0.000	0.000	0.000	0.000
77	A	159	MET	0	-0.054	-0.025	20.041	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	160	SER	0	0.028	-0.011	15.801	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	161	CYS	0	-0.024	0.015	18.289	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	162	PRO	0	0.047	0.020	16.914	-0.714	-0.714	0.000	0.000	0.000	0.000
81	A	163	ILE	0	0.005	0.007	17.885	0.818	0.818	0.000	0.000	0.000	0.000
82	A	164	GLY	0	0.001	-0.006	19.817	0.127	0.127	0.000	0.000	0.000	0.000
83	A	165	GLU	-1	-0.893	-0.924	20.865	-13.394	-13.394	0.000	0.000	0.000	0.000
84	A	166	VAL	0	-0.017	-0.007	23.805	0.042	0.042	0.000	0.000	0.000	0.000
85	A	167	PRO	0	0.032	0.031	24.246	-0.323	-0.323	0.000	0.000	0.000	0.000
86	A	168	SER	0	0.019	0.000	24.708	0.504	0.504	0.000	0.000	0.000	0.000
87	A	169	PRO	0	-0.015	-0.020	24.519	-0.530	-0.530	0.000	0.000	0.000	0.000
88	A	169	TYR	0	-0.102	-0.074	25.048	-0.247	-0.247	0.000	0.000	0.000	0.000
89	A	170	ASN	0	-0.027	-0.029	21.536	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	171	SER	0	-0.055	-0.013	19.884	-0.742	-0.742	0.000	0.000	0.000	0.000
91	A	172	ARG	1	0.880	0.947	11.874	20.673	20.673	0.000	0.000	0.000	0.000
92	A	173	PHE	0	0.022	-0.001	18.320	0.162	0.162	0.000	0.000	0.000	0.000
93	A	174	GLU	-1	-0.806	-0.866	14.995	-19.445	-19.445	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.039	-0.034	18.124	-0.285	-0.285	0.000	0.000	0.000	0.000
95	A	176	VAL	0	0.017	0.015	21.211	0.286	0.286	0.000	0.000	0.000	0.000
96	A	177	ALA	0	-0.072	-0.044	23.665	-0.323	-0.323	0.000	0.000	0.000	0.000
97	A	178	TRP	0	-0.041	-0.024	25.780	0.110	0.110	0.000	0.000	0.000	0.000
98	A	179	SER	0	-0.016	-0.032	26.897	0.238	0.238	0.000	0.000	0.000	0.000
99	A	180	ALA	0	0.002	-0.022	21.683	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	181	SER	0	-0.036	-0.014	19.146	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	182	ALA	0	0.011	-0.003	15.265	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	183	CYS	0	-0.005	0.035	13.053	0.928	0.928	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.704	-0.831	6.433	-36.566	-36.566	0.000	0.000	0.000	0.000
108	A	189	TRP	0	0.050	0.025	6.331	1.300	1.300	0.000	0.000	0.000	0.000
109	A	190	LEU	0	-0.035	-0.010	9.778	0.274	0.274	0.000	0.000	0.000	0.000
110	A	191	THR	0	-0.020	-0.019	12.599	0.556	0.556	0.000	0.000	0.000	0.000
111	A	192	ILE	0	0.019	0.004	15.995	0.158	0.158	0.000	0.000	0.000	0.000
112	A	193	GLY	0	0.035	0.013	19.466	0.235	0.235	0.000	0.000	0.000	0.000
113	A	194	ILE	0	-0.031	-0.005	22.565	0.077	0.077	0.000	0.000	0.000	0.000
114	A	195	SER	0	0.051	0.028	26.169	0.312	0.312	0.000	0.000	0.000	0.000
115	A	196	GLY	0	0.016	0.012	28.757	0.048	0.048	0.000	0.000	0.000	0.000
116	A	197	PRO	0	0.016	0.004	32.117	0.033	0.033	0.000	0.000	0.000	0.000
117	A	198	ASP	-1	-0.747	-0.861	35.025	-8.512	-8.512	0.000	0.000	0.000	0.000
118	A	199	ASN	0	-0.021	-0.007	36.579	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	200	GLY	0	-0.007	-0.011	35.315	0.095	0.095	0.000	0.000	0.000	0.000
120	A	201	ALA	0	-0.028	0.011	30.903	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	202	VAL	0	0.001	-0.021	26.585	0.021	0.021	0.000	0.000	0.000	0.000
122	A	203	ALA	0	0.034	0.028	23.723	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	204	VAL	0	-0.009	-0.014	20.726	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	205	LEU	0	0.000	0.005	17.797	-0.286	-0.286	0.000	0.000	0.000	0.000
125	A	206	LYS	1	0.878	0.927	15.310	15.634	15.634	0.000	0.000	0.000	0.000
126	A	207	TYR	0	-0.013	-0.044	7.676	-1.763	-1.763	0.000	0.000	0.000	0.000
127	A	208	ASN	0	-0.024	-0.020	8.594	-0.284	-0.284	0.000	0.000	0.000	0.000
128	A	209	GLY	0	0.036	0.026	10.338	0.637	0.637	0.000	0.000	0.000	0.000
129	A	210	ILE	0	-0.035	-0.012	13.317	1.518	1.518	0.000	0.000	0.000	0.000
130	A	211	ILE	0	0.004	-0.004	15.457	-0.432	-0.432	0.000	0.000	0.000	0.000
131	A	212	THR	0	-0.045	-0.027	14.411	-0.207	-0.207	0.000	0.000	0.000	0.000
132	A	213	ASP	-1	-0.814	-0.906	17.800	-13.745	-13.745	0.000	0.000	0.000	0.000
133	A	214	THR	0	-0.066	-0.026	20.774	0.107	0.107	0.000	0.000	0.000	0.000
134	A	215	ILE	0	0.005	0.016	23.991	0.211	0.211	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.908	0.962	26.210	9.122	9.122	0.000	0.000	0.000	0.000
136	A	217	SER	0	-0.069	-0.061	29.772	0.082	0.082	0.000	0.000	0.000	0.000
137	A	218	TRP	0	0.009	-0.031	28.768	0.042	0.042	0.000	0.000	0.000	0.000
138	A	219	ARG	1	0.788	0.887	34.305	8.582	8.582	0.000	0.000	0.000	0.000
139	A	220	ASN	0	-0.040	-0.005	35.969	0.059	0.059	0.000	0.000	0.000	0.000
140	A	221	ASN	0	-0.034	-0.016	36.260	0.168	0.168	0.000	0.000	0.000	0.000
141	A	222	ILE	0	0.043	0.017	33.095	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	223	LEU	0	-0.024	0.013	27.751	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	224	ARG	1	0.760	0.849	28.692	8.872	8.872	0.000	0.000	0.000	0.000
144	A	225	THR	0	-0.003	-0.018	23.402	-0.222	-0.222	0.000	0.000	0.000	0.000
145	A	226	GLN	0	-0.017	0.005	20.652	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	227	GLU	-1	-0.738	-0.815	24.122	-11.163	-11.163	0.000	0.000	0.000	0.000
147	A	228	SER	0	0.030	-0.008	21.654	0.424	0.424	0.000	0.000	0.000	0.000
148	A	229	GLU	-1	-0.768	-0.842	15.467	-18.296	-18.296	0.000	0.000	0.000	0.000
149	A	231	ALA	0	0.030	0.017	15.601	-0.861	-0.861	0.000	0.000	0.000	0.000
150	A	232	CYS	0	-0.075	-0.040	11.275	-0.884	-0.884	0.000	0.000	0.000	0.000
151	A	233	VAL	0	0.026	0.006	13.305	-0.211	-0.211	0.000	0.000	0.000	0.000
152	A	234	ASN	0	0.051	0.029	11.683	-1.569	-1.569	0.000	0.000	0.000	0.000
153	A	235	GLY	0	-0.029	-0.017	9.583	-0.354	-0.354	0.000	0.000	0.000	0.000
154	A	236	SER	0	-0.047	-0.001	10.421	0.879	0.879	0.000	0.000	0.000	0.000
155	A	238	PHE	0	0.019	0.001	14.464	0.910	0.910	0.000	0.000	0.000	0.000
156	A	239	THR	0	0.003	-0.019	18.161	0.053	0.053	0.000	0.000	0.000	0.000
157	A	240	VAL	0	0.003	-0.007	20.773	0.321	0.321	0.000	0.000	0.000	0.000
158	A	241	MET	0	-0.048	-0.011	22.933	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	242	THR	0	0.003	-0.010	27.121	0.097	0.097	0.000	0.000	0.000	0.000
160	A	243	ASP	-1	-0.680	-0.821	30.915	-9.135	-9.135	0.000	0.000	0.000	0.000
161	A	244	GLY	0	0.033	0.009	33.654	0.161	0.161	0.000	0.000	0.000	0.000
162	A	245	PRO	0	0.012	0.004	37.000	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	246	SER	0	0.044	0.034	37.248	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	247	ASN	0	0.001	0.004	38.386	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	248	GLY	0	0.046	0.012	40.750	0.228	0.228	0.000	0.000	0.000	0.000
166	A	249	GLN	0	-0.028	-0.008	38.141	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	250	ALA	0	-0.040	-0.011	36.144	0.097	0.097	0.000	0.000	0.000	0.000
168	A	251	SER	0	-0.075	-0.047	34.084	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	252	TYR	0	0.076	0.012	31.045	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	253	LYS	1	0.884	0.966	27.810	9.991	9.991	0.000	0.000	0.000	0.000
171	A	254	ILE	0	0.030	0.024	23.464	-0.232	-0.232	0.000	0.000	0.000	0.000
172	A	255	PHE	0	-0.012	-0.021	21.498	0.237	0.237	0.000	0.000	0.000	0.000
173	A	256	ARG	1	0.828	0.901	17.455	16.084	16.084	0.000	0.000	0.000	0.000
174	A	257	ILE	0	-0.013	-0.003	15.134	0.367	0.367	0.000	0.000	0.000	0.000
175	A	258	GLU	-1	-0.785	-0.879	13.484	-19.911	-19.911	0.000	0.000	0.000	0.000
176	A	259	LYS	1	0.907	0.941	7.258	33.168	33.168	0.000	0.000	0.000	0.000
177	A	260	GLY	0	0.036	0.019	11.929	0.429	0.429	0.000	0.000	0.000	0.000
178	A	261	LYS	1	0.865	0.934	14.859	16.819	16.819	0.000	0.000	0.000	0.000
179	A	262	ILE	0	0.011	-0.005	17.565	-0.520	-0.520	0.000	0.000	0.000	0.000
180	A	263	VAL	0	-0.022	-0.002	17.700	0.545	0.545	0.000	0.000	0.000	0.000
181	A	264	LYS	1	0.876	0.931	20.588	12.446	12.446	0.000	0.000	0.000	0.000
182	A	265	SER	0	-0.015	-0.002	22.763	-0.198	-0.198	0.000	0.000	0.000	0.000
183	A	266	VAL	0	-0.005	0.001	25.496	0.285	0.285	0.000	0.000	0.000	0.000
184	A	267	GLU	-1	-0.826	-0.877	28.682	-9.069	-9.069	0.000	0.000	0.000	0.000
185	A	268	MET	0	-0.015	-0.007	29.845	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	269	ASN	0	-0.002	-0.002	32.557	0.327	0.327	0.000	0.000	0.000	0.000
187	A	270	ALA	0	0.014	0.009	34.834	0.080	0.080	0.000	0.000	0.000	0.000
188	A	271	PRO	0	0.016	0.008	36.932	0.045	0.045	0.000	0.000	0.000	0.000
189	A	272	ASN	0	-0.010	-0.012	40.592	0.056	0.056	0.000	0.000	0.000	0.000
190	A	273	TYR	0	0.043	0.029	35.677	0.003	0.003	0.000	0.000	0.000	0.000
191	A	274	HIS	0	-0.080	-0.033	36.566	0.011	0.011	0.000	0.000	0.000	0.000
192	A	275	TYR	0	0.012	-0.019	30.744	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	276	GLU	-1	-0.795	-0.888	30.989	-8.849	-8.849	0.000	0.000	0.000	0.000
194	A	277	GLU	-1	-0.744	-0.852	27.800	-9.661	-9.661	0.000	0.000	0.000	0.000
195	A	278	CYS	0	-0.080	-0.018	25.865	-0.372	-0.372	0.000	0.000	0.000	0.000
196	A	279	SER	0	0.012	-0.008	23.820	-0.608	-0.608	0.000	0.000	0.000	0.000
197	A	280	CYS	0	-0.100	-0.041	20.914	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	281	TYR	0	0.034	0.021	19.105	-0.263	-0.263	0.000	0.000	0.000	0.000
199	A	282	PRO	0	0.000	0.000	15.320	0.468	0.468	0.000	0.000	0.000	0.000
200	A	283	ASP	-1	-0.789	-0.906	18.389	-13.437	-13.437	0.000	0.000	0.000	0.000
201	A	284	SER	0	0.007	0.000	20.230	0.358	0.358	0.000	0.000	0.000	0.000
202	A	285	SER	0	-0.046	-0.017	18.162	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	286	GLU	-1	-0.964	-0.976	19.240	-12.428	-12.428	0.000	0.000	0.000	0.000
204	A	287	ILE	0	-0.020	-0.009	17.825	-0.663	-0.663	0.000	0.000	0.000	0.000
205	A	288	THR	0	-0.003	-0.001	21.494	0.917	0.917	0.000	0.000	0.000	0.000
206	A	290	VAL	0	0.025	0.008	25.579	0.454	0.454	0.000	0.000	0.000	0.000
207	A	292	ARG	1	0.853	0.921	30.184	9.103	9.103	0.000	0.000	0.000	0.000
208	A	293	ASP	-1	-0.701	-0.823	33.391	-7.997	-7.997	0.000	0.000	0.000	0.000
209	A	294	ASN	0	0.009	0.013	36.417	0.090	0.090	0.000	0.000	0.000	0.000
210	A	295	TRP	0	-0.046	-0.006	38.227	0.213	0.213	0.000	0.000	0.000	0.000
211	A	296	HIS	1	0.763	0.838	40.694	7.715	7.715	0.000	0.000	0.000	0.000
212	A	297	GLY	0	0.040	0.025	39.808	0.122	0.122	0.000	0.000	0.000	0.000
213	A	298	SER	0	0.017	0.011	39.133	-0.168	-0.168	0.000	0.000	0.000	0.000
214	A	299	ASN	0	-0.038	-0.021	38.281	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	300	ARG	1	0.863	0.930	31.967	9.196	9.196	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.015	0.027	32.967	0.006	0.006	0.000	0.000	0.000	0.000
217	A	302	TRP	0	0.001	-0.014	30.047	-0.422	-0.422	0.000	0.000	0.000	0.000
218	A	303	VAL	0	-0.025	-0.009	26.908	0.264	0.264	0.000	0.000	0.000	0.000
219	A	304	SER	0	0.019	0.017	26.056	-0.261	-0.261	0.000	0.000	0.000	0.000
220	A	305	PHE	0	-0.020	-0.027	21.232	0.417	0.417	0.000	0.000	0.000	0.000
221	A	306	ASN	0	0.133	0.068	22.782	-0.795	-0.795	0.000	0.000	0.000	0.000
222	A	308	GLN	0	-0.001	-0.021	17.437	-0.565	-0.565	0.000	0.000	0.000	0.000
223	A	309	ASN	0	-0.028	0.002	20.694	-0.781	-0.781	0.000	0.000	0.000	0.000
224	A	310	LEU	0	-0.077	-0.032	21.827	0.432	0.432	0.000	0.000	0.000	0.000
225	A	311	GLU	-1	-0.881	-0.919	24.915	-10.742	-10.742	0.000	0.000	0.000	0.000
226	A	312	TYR	0	0.007	-0.007	27.204	-0.151	-0.151	0.000	0.000	0.000	0.000
227	A	313	GLN	0	-0.030	-0.008	29.110	0.647	0.647	0.000	0.000	0.000	0.000
228	A	314	ILE	0	-0.019	-0.017	30.583	-0.319	-0.319	0.000	0.000	0.000	0.000
229	A	315	GLY	0	0.043	0.024	33.154	0.230	0.230	0.000	0.000	0.000	0.000
230	A	316	TYR	0	-0.042	-0.047	34.666	-0.190	-0.190	0.000	0.000	0.000	0.000
231	A	317	ILE	0	-0.020	-0.005	31.818	0.026	0.026	0.000	0.000	0.000	0.000
232	A	318	CYS	0	-0.034	0.006	36.005	0.035	0.035	0.000	0.000	0.000	0.000
233	A	319	SER	0	0.047	0.007	38.443	0.301	0.301	0.000	0.000	0.000	0.000
234	A	320	GLY	0	-0.001	-0.010	40.172	0.014	0.014	0.000	0.000	0.000	0.000
235	A	321	ILE	0	-0.067	-0.028	38.405	0.117	0.117	0.000	0.000	0.000	0.000
236	A	322	PHE	0	-0.024	-0.008	38.722	-0.182	-0.182	0.000	0.000	0.000	0.000
237	A	323	GLY	0	0.048	0.012	35.968	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	324	ASP	-1	-0.775	-0.893	35.509	-8.896	-8.896	0.000	0.000	0.000	0.000
239	A	325	ASN	0	-0.111	-0.059	37.282	0.158	0.158	0.000	0.000	0.000	0.000
240	A	326	PRO	0	-0.023	-0.007	38.815	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	327	ARG	1	0.850	0.909	38.903	7.697	7.697	0.000	0.000	0.000	0.000
242	A	328	PRO	0	-0.054	-0.022	43.058	0.155	0.155	0.000	0.000	0.000	0.000
243	A	329	ASN	0	0.003	-0.007	44.716	-0.204	-0.204	0.000	0.000	0.000	0.000
244	A	330	ASP	-1	-0.755	-0.843	42.727	-7.384	-7.384	0.000	0.000	0.000	0.000
245	A	331	LYS	1	0.892	0.952	45.455	6.647	6.647	0.000	0.000	0.000	0.000
246	A	332	THR	0	0.004	0.003	45.872	-0.132	-0.132	0.000	0.000	0.000	0.000
247	A	333	GLY	0	0.032	0.019	43.368	0.045	0.045	0.000	0.000	0.000	0.000
248	A	335	SER	0	-0.029	-0.023	42.531	0.130	0.130	0.000	0.000	0.000	0.000
249	A	339	GLY	0	0.006	0.009	39.386	-0.163	-0.163	0.000	0.000	0.000	0.000
250	A	340	PRO	0	-0.016	0.005	40.635	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	341	VAL	0	-0.034	-0.013	41.525	0.254	0.254	0.000	0.000	0.000	0.000
252	A	342	SER	0	0.047	0.019	43.592	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	343	SER	0	-0.050	-0.019	45.763	0.114	0.114	0.000	0.000	0.000	0.000
254	A	344	ASN	0	-0.011	-0.025	45.306	-0.078	-0.078	0.000	0.000	0.000	0.000
255	A	345	GLY	0	0.065	0.040	42.233	-0.102	-0.102	0.000	0.000	0.000	0.000
256	A	346	ALA	0	-0.005	0.022	41.646	-0.100	-0.100	0.000	0.000	0.000	0.000
257	A	347	ASN	0	-0.062	-0.041	39.654	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	348	GLY	0	0.052	0.020	37.049	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	349	VAL	0	-0.066	-0.020	33.173	0.023	0.023	0.000	0.000	0.000	0.000
260	A	350	LYS	1	0.848	0.934	24.774	11.753	11.753	0.000	0.000	0.000	0.000
261	A	351	GLY	0	0.055	0.022	29.832	0.125	0.125	0.000	0.000	0.000	0.000
262	A	352	PHE	0	-0.016	0.005	26.296	-0.356	-0.356	0.000	0.000	0.000	0.000
263	A	353	SER	0	-0.024	-0.024	27.788	0.564	0.564	0.000	0.000	0.000	0.000
264	A	354	PHE	0	-0.010	0.008	22.252	-0.312	-0.312	0.000	0.000	0.000	0.000
265	A	355	LYS	1	0.903	0.957	27.219	10.585	10.585	0.000	0.000	0.000	0.000
266	A	356	TYR	0	-0.001	-0.028	25.490	-0.283	-0.283	0.000	0.000	0.000	0.000
267	A	357	GLY	0	0.018	0.017	30.067	0.353	0.353	0.000	0.000	0.000	0.000
268	A	358	ASN	0	-0.018	-0.031	32.253	-0.178	-0.178	0.000	0.000	0.000	0.000
269	A	359	GLY	0	0.051	0.047	34.170	0.203	0.203	0.000	0.000	0.000	0.000
270	A	360	VAL	0	-0.061	-0.040	31.330	-0.341	-0.341	0.000	0.000	0.000	0.000
271	A	361	TRP	0	0.010	0.009	29.431	0.307	0.307	0.000	0.000	0.000	0.000
272	A	362	ILE	0	0.000	0.000	30.407	-0.308	-0.308	0.000	0.000	0.000	0.000
273	A	363	GLY	0	0.050	0.015	31.064	0.062	0.062	0.000	0.000	0.000	0.000
274	A	364	ARG	1	0.689	0.811	32.042	7.859	7.859	0.000	0.000	0.000	0.000
275	A	365	THR	0	0.039	0.016	34.846	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	366	LYS	1	0.740	0.874	37.196	7.959	7.959	0.000	0.000	0.000	0.000
277	A	367	SER	0	0.005	0.006	40.341	0.188	0.188	0.000	0.000	0.000	0.000
278	A	368	ILE	0	0.033	0.020	41.215	-0.195	-0.195	0.000	0.000	0.000	0.000
279	A	369	SER	0	-0.021	-0.013	43.341	-0.064	-0.064	0.000	0.000	0.000	0.000
280	A	370	SER	0	-0.014	-0.022	42.238	0.061	0.061	0.000	0.000	0.000	0.000
281	A	371	ARG	1	0.929	0.976	35.693	8.446	8.446	0.000	0.000	0.000	0.000
282	A	372	ASN	0	0.043	0.026	38.679	0.024	0.024	0.000	0.000	0.000	0.000
283	A	373	GLY	0	0.075	0.035	38.530	0.066	0.066	0.000	0.000	0.000	0.000
284	A	374	PHE	0	-0.030	-0.031	31.049	-0.152	-0.152	0.000	0.000	0.000	0.000
285	A	375	GLU	-1	-0.744	-0.855	35.513	-7.693	-7.693	0.000	0.000	0.000	0.000
286	A	376	MET	0	0.003	0.041	29.014	-0.109	-0.109	0.000	0.000	0.000	0.000
287	A	377	ILE	0	-0.015	-0.021	33.700	0.257	0.257	0.000	0.000	0.000	0.000
288	A	378	TRP	0	0.002	0.022	32.077	-0.289	-0.289	0.000	0.000	0.000	0.000
289	A	379	ASP	-1	-0.700	-0.852	35.162	-7.809	-7.809	0.000	0.000	0.000	0.000
290	A	380	PRO	0	0.002	0.003	35.983	-0.239	-0.239	0.000	0.000	0.000	0.000
291	A	381	ASN	0	-0.034	-0.034	37.289	-0.140	-0.140	0.000	0.000	0.000	0.000
292	A	382	GLY	0	0.056	0.035	37.716	0.038	0.038	0.000	0.000	0.000	0.000
293	A	383	TRP	0	-0.033	-0.032	29.298	-0.112	-0.112	0.000	0.000	0.000	0.000
294	A	384	THR	0	-0.002	-0.026	35.612	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	385	GLY	0	-0.038	0.001	38.698	0.205	0.205	0.000	0.000	0.000	0.000
296	A	386	THR	0	-0.019	-0.014	40.992	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	387	ASP	-1	-0.825	-0.904	43.679	-7.053	-7.053	0.000	0.000	0.000	0.000
298	A	388	ASN	0	-0.021	-0.022	43.284	-0.139	-0.139	0.000	0.000	0.000	0.000
299	A	389	ASN	0	-0.025	-0.001	44.170	0.131	0.131	0.000	0.000	0.000	0.000
300	A	390	PHE	0	-0.018	-0.017	39.412	-0.166	-0.166	0.000	0.000	0.000	0.000
301	A	391	SER	0	-0.047	-0.024	38.500	0.155	0.155	0.000	0.000	0.000	0.000
302	A	392	ILE	0	0.002	0.006	34.930	0.072	0.072	0.000	0.000	0.000	0.000
303	A	394	LYS	1	0.843	0.919	37.292	7.629	7.629	0.000	0.000	0.000	0.000
304	A	395	GLN	0	-0.020	-0.012	31.704	-0.039	-0.039	0.000	0.000	0.000	0.000
305	A	396	ASP	-1	-0.836	-0.898	35.434	-7.994	-7.994	0.000	0.000	0.000	0.000
306	A	397	ILE	0	-0.001	0.006	31.200	-0.151	-0.151	0.000	0.000	0.000	0.000
307	A	398	VAL	0	0.010	0.007	34.063	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	399	GLY	0	0.071	0.033	36.765	0.114	0.114	0.000	0.000	0.000	0.000
309	A	400	ILE	0	0.004	-0.020	40.631	-0.066	-0.066	0.000	0.000	0.000	0.000
310	A	401	ASN	0	-0.016	-0.012	42.666	0.039	0.039	0.000	0.000	0.000	0.000
311	A	402	GLU	-1	-0.889	-0.931	39.186	-7.605	-7.605	0.000	0.000	0.000	0.000
312	A	403	TRP	0	-0.025	-0.010	38.035	0.006	0.006	0.000	0.000	0.000	0.000
313	A	404	SER	0	-0.032	-0.042	34.463	-0.161	-0.161	0.000	0.000	0.000	0.000
314	A	405	GLY	0	0.017	-0.009	33.182	0.139	0.139	0.000	0.000	0.000	0.000
315	A	406	TYR	0	-0.057	-0.045	28.839	0.183	0.183	0.000	0.000	0.000	0.000
316	A	407	SER	0	-0.019	-0.004	28.005	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	408	GLY	0	0.026	-0.001	24.754	0.105	0.105	0.000	0.000	0.000	0.000
318	A	409	SER	0	-0.003	0.009	21.998	0.132	0.132	0.000	0.000	0.000	0.000
319	A	410	PHE	0	-0.057	-0.031	17.249	-0.080	-0.080	0.000	0.000	0.000	0.000
320	A	411	VAL	0	0.003	-0.007	15.072	0.594	0.594	0.000	0.000	0.000	0.000
321	A	412	GLN	0	0.006	-0.019	14.542	-0.329	-0.329	0.000	0.000	0.000	0.000
322	A	412	HIS	0	0.037	0.019	11.554	0.896	0.896	0.000	0.000	0.000	0.000
323	A	412	PRO	0	0.057	0.042	12.715	-0.601	-0.601	0.000	0.000	0.000	0.000
324	A	412	GLU	-1	-0.849	-0.933	7.516	-27.726	-27.726	0.000	0.000	0.000	0.000
325	A	412	LEU	0	-0.076	-0.023	8.601	-2.113	-2.113	0.000	0.000	0.000	0.000
326	A	413	THR	0	-0.050	-0.043	10.808	1.350	1.350	0.000	0.000	0.000	0.000
327	A	414	GLY	0	-0.020	-0.004	13.136	1.002	1.002	0.000	0.000	0.000	0.000
328	A	415	LEU	0	-0.041	-0.014	14.641	1.128	1.128	0.000	0.000	0.000	0.000
329	A	416	ASP	-1	-0.895	-0.953	15.975	-15.648	-15.648	0.000	0.000	0.000	0.000
330	A	418	ILE	0	0.001	0.001	15.935	-0.955	-0.955	0.000	0.000	0.000	0.000
331	A	419	ARG	1	0.948	0.971	17.670	15.863	15.863	0.000	0.000	0.000	0.000
332	A	420	PRO	0	-0.006	0.018	18.962	-0.620	-0.620	0.000	0.000	0.000	0.000
333	A	421	CYS	0	-0.046	-0.020	20.306	-0.407	-0.407	0.000	0.000	0.000	0.000
334	A	422	PHE	0	0.032	0.004	22.143	0.068	0.068	0.000	0.000	0.000	0.000
335	A	423	TRP	0	0.022	0.013	21.845	0.127	0.127	0.000	0.000	0.000	0.000
336	A	424	VAL	0	-0.015	-0.025	25.265	0.240	0.240	0.000	0.000	0.000	0.000
337	A	425	GLU	-1	-0.735	-0.855	28.706	-10.011	-10.011	0.000	0.000	0.000	0.000
338	A	426	LEU	0	-0.085	-0.043	29.846	0.330	0.330	0.000	0.000	0.000	0.000
339	A	427	ILE	0	-0.040	-0.015	33.229	0.007	0.007	0.000	0.000	0.000	0.000
340	A	428	ARG	1	0.715	0.811	35.156	8.069	8.069	0.000	0.000	0.000	0.000
341	A	429	GLY	0	0.070	0.036	37.724	-0.122	-0.122	0.000	0.000	0.000	0.000
342	A	430	ARG	1	0.831	0.931	40.509	6.999	6.999	0.000	0.000	0.000	0.000
343	A	431	PRO	0	-0.004	-0.024	39.589	-0.211	-0.211	0.000	0.000	0.000	0.000
344	A	432	LYS	1	0.866	0.937	41.716	7.318	7.318	0.000	0.000	0.000	0.000
345	A	433	GLU	-1	-0.711	-0.807	41.012	-7.407	-7.407	0.000	0.000	0.000	0.000
346	A	435	ASN	0	-0.057	-0.028	44.601	-0.082	-0.082	0.000	0.000	0.000	0.000
347	A	436	THR	0	0.013	0.011	41.513	0.075	0.075	0.000	0.000	0.000	0.000
348	A	437	ILE	0	-0.009	-0.009	41.923	0.048	0.048	0.000	0.000	0.000	0.000
349	A	438	TRP	0	-0.068	-0.042	36.728	-0.252	-0.252	0.000	0.000	0.000	0.000
350	A	439	THR	0	-0.009	-0.021	35.572	0.193	0.193	0.000	0.000	0.000	0.000
351	A	440	SER	0	0.015	0.006	32.728	-0.272	-0.272	0.000	0.000	0.000	0.000
352	A	441	GLY	0	0.023	0.013	31.913	0.211	0.211	0.000	0.000	0.000	0.000
353	A	442	SER	0	-0.085	-0.055	29.723	-0.206	-0.206	0.000	0.000	0.000	0.000
354	A	443	SER	0	-0.056	-0.054	25.672	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	444	ILE	0	-0.008	-0.004	27.664	0.080	0.080	0.000	0.000	0.000	0.000
356	A	445	SER	0	0.014	0.009	22.550	-0.103	-0.103	0.000	0.000	0.000	0.000
357	A	446	PHE	0	0.030	0.018	24.973	0.195	0.195	0.000	0.000	0.000	0.000
358	A	448	GLY	0	0.042	0.027	23.524	0.487	0.487	0.000	0.000	0.000	0.000
359	A	449	VAL	0	-0.060	-0.041	23.845	-0.626	-0.626	0.000	0.000	0.000	0.000
360	A	450	ASN	0	-0.020	-0.032	26.330	0.542	0.542	0.000	0.000	0.000	0.000
361	A	451	SER	0	0.023	0.017	28.708	0.071	0.071	0.000	0.000	0.000	0.000
362	A	452	ASP	-1	-0.903	-0.948	30.439	-8.946	-8.946	0.000	0.000	0.000	0.000
363	A	453	THR	0	-0.062	-0.032	30.139	-0.229	-0.229	0.000	0.000	0.000	0.000
364	A	454	VAL	0	0.011	0.003	33.186	0.283	0.283	0.000	0.000	0.000	0.000
365	A	455	GLY	0	0.003	0.007	34.767	-0.248	-0.248	0.000	0.000	0.000	0.000
366	A	456	TRP	0	-0.031	-0.031	36.005	0.158	0.158	0.000	0.000	0.000	0.000
367	A	457	SER	0	0.014	0.011	37.118	-0.053	-0.053	0.000	0.000	0.000	0.000
368	A	458	TRP	0	-0.004	0.002	32.735	0.016	0.016	0.000	0.000	0.000	0.000
369	A	459	PRO	0	0.060	0.034	33.797	-0.269	-0.269	0.000	0.000	0.000	0.000
370	A	460	ASP	-1	-0.743	-0.844	34.404	-8.887	-8.887	0.000	0.000	0.000	0.000
371	A	461	GLY	0	0.036	0.012	35.442	-0.095	-0.095	0.000	0.000	0.000	0.000
372	A	462	ALA	0	-0.031	-0.005	37.294	0.086	0.086	0.000	0.000	0.000	0.000
373	A	463	GLU	-1	-0.901	-0.938	39.173	-7.066	-7.066	0.000	0.000	0.000	0.000
374	A	464	LEU	0	-0.045	-0.018	39.640	-0.100	-0.100	0.000	0.000	0.000	0.000
375	A	465	PRO	0	-0.020	-0.015	43.783	0.115	0.115	0.000	0.000	0.000	0.000
376	A	466	PHE	0	-0.047	-0.030	37.323	-0.065	-0.065	0.000	0.000	0.000	0.000
377	A	467	THR	0	-0.003	-0.009	43.271	0.102	0.102	0.000	0.000	0.000	0.000
378	A	468	ILE	0	-0.084	-0.025	40.887	0.136	0.136	0.000	0.000	0.000	0.000
379	A	469	ASP	-2	-1.654	-1.811	43.384	-13.700	-13.700	0.000	0.000	0.000	0.000

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