FMO DATABASE

FMODB ID: 3G35L

Calculation Name: 1NCD-N-Xray547

Preferred Name:

Target Type:

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

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

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NCD

Chain ID: N

ChEMBL ID:

UniProt ID: P01865

Base Structure: X-ray

Registration Date: 2025-10-06

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	-7071492.103759
FMO2-HF: Nuclear repulsion	6914361.633749
FMO2-HF: Total energy	-157130.470011
FMO2-MP2: Total energy	-157577.528226

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(N:81:ILE)

Summations of interaction energy for fragment #1(N:81:ILE)

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.
-204.029	-196.676	18.466	-10.48	-15.336	-0.121

Interaction energy analysis for fragmet #1(N:81:ILE)

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 : 0.932

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	N	83	GLU	-1	-0.926	-0.963	1.974	-31.007	-27.984	2.923	-2.292	-3.654	-0.006
4	N	84	PHE	0	-0.027	-0.010	2.463	-11.969	-10.716	1.299	-0.879	-1.672	-0.018
5	N	85	ASN	0	0.022	0.005	4.020	-2.113	-1.684	0.001	-0.042	-0.388	0.000
6	N	86	ASN	0	-0.025	-0.019	4.755	4.312	4.307	-0.001	-0.007	0.013	0.000
46	N	126	PRO	0	-0.107	-0.062	2.095	-4.820	-3.828	3.621	-1.978	-2.633	-0.021
47	N	127	ASP	-1	-0.983	-0.988	4.045	-43.486	-43.208	-0.001	-0.094	-0.182	-0.001
104	N	184	HIS	0	0.030	0.027	3.430	0.262	0.574	0.001	-0.065	-0.248	0.000
106	N	186	GLY	0	0.019	0.019	2.718	2.393	2.837	0.822	-0.463	-0.803	0.000
107	N	187	ARG	1	0.802	0.906	1.883	-3.775	-4.722	8.990	-4.047	-3.997	-0.069
108	N	188	ALA	0	-0.001	-0.016	4.380	-1.618	-1.535	-0.001	-0.019	-0.063	0.000
326	N	412	TRP	0	-0.027	-0.030	2.686	-6.904	-5.413	0.812	-0.594	-1.709	-0.006
7	N	87	LEU	0	0.009	0.032	7.928	-0.917	-0.917	0.000	0.000	0.000	0.000
8	N	88	THR	0	-0.018	-0.025	9.385	1.942	1.942	0.000	0.000	0.000	0.000
9	N	89	LYS	1	0.848	0.965	9.961	25.560	25.560	0.000	0.000	0.000	0.000
10	N	90	GLY	0	0.101	0.047	13.169	0.100	0.100	0.000	0.000	0.000	0.000
11	N	91	LEU	0	0.003	0.000	15.696	-0.933	-0.933	0.000	0.000	0.000	0.000
12	N	92	CYS	0	-0.093	-0.034	14.947	0.197	0.197	0.000	0.000	0.000	0.000
13	N	93	THR	0	0.011	-0.004	19.511	0.205	0.205	0.000	0.000	0.000	0.000
14	N	94	ILE	0	-0.049	-0.015	21.146	-0.255	-0.255	0.000	0.000	0.000	0.000
15	N	95	ASN	0	-0.036	-0.031	24.684	0.594	0.594	0.000	0.000	0.000	0.000
16	N	96	SER	0	-0.032	-0.018	26.497	0.412	0.412	0.000	0.000	0.000	0.000
17	N	97	TRP	0	-0.016	-0.025	21.550	-0.739	-0.739	0.000	0.000	0.000	0.000
18	N	98	HIS	0	0.008	0.008	20.128	0.184	0.184	0.000	0.000	0.000	0.000
19	N	99	ILE	0	0.005	-0.008	23.367	-0.422	-0.422	0.000	0.000	0.000	0.000
20	N	100	TYR	0	-0.022	-0.007	13.837	-0.097	-0.097	0.000	0.000	0.000	0.000
21	N	101	GLY	0	0.055	0.017	20.131	-0.411	-0.411	0.000	0.000	0.000	0.000
22	N	102	LYS	1	0.800	0.885	21.659	11.034	11.034	0.000	0.000	0.000	0.000
23	N	103	ASP	-1	-0.724	-0.859	23.804	-12.187	-12.187	0.000	0.000	0.000	0.000
24	N	104	ASN	0	-0.066	-0.027	25.304	0.636	0.636	0.000	0.000	0.000	0.000
25	N	105	ALA	0	0.043	0.022	27.309	0.356	0.356	0.000	0.000	0.000	0.000
26	N	106	VAL	0	0.035	0.007	29.149	0.225	0.225	0.000	0.000	0.000	0.000
27	N	107	ARG	1	0.840	0.923	32.529	9.443	9.443	0.000	0.000	0.000	0.000
28	N	108	ILE	0	0.013	0.018	28.583	0.199	0.199	0.000	0.000	0.000	0.000
29	N	109	GLY	0	0.009	-0.010	32.321	0.127	0.127	0.000	0.000	0.000	0.000
30	N	110	GLU	-1	-0.936	-0.950	33.366	-7.831	-7.831	0.000	0.000	0.000	0.000
31	N	111	ASP	-1	-0.883	-0.932	35.966	-8.151	-8.151	0.000	0.000	0.000	0.000
32	N	112	SER	0	-0.027	-0.023	31.772	-0.267	-0.267	0.000	0.000	0.000	0.000
33	N	113	ASP	-1	-0.858	-0.895	31.258	-9.496	-9.496	0.000	0.000	0.000	0.000
34	N	114	VAL	0	-0.042	-0.028	28.206	-0.434	-0.434	0.000	0.000	0.000	0.000
35	N	115	LEU	0	-0.015	-0.026	25.928	0.437	0.437	0.000	0.000	0.000	0.000
36	N	116	VAL	0	-0.036	-0.011	29.583	-0.020	-0.020	0.000	0.000	0.000	0.000
37	N	117	THR	0	-0.056	-0.039	25.820	-0.275	-0.275	0.000	0.000	0.000	0.000
38	N	118	ARG	1	0.839	0.905	27.908	11.008	11.008	0.000	0.000	0.000	0.000
39	N	119	GLU	-1	-0.810	-0.891	25.563	-11.283	-11.283	0.000	0.000	0.000	0.000
40	N	120	PRO	0	-0.015	-0.006	23.153	-0.500	-0.500	0.000	0.000	0.000	0.000
41	N	121	TYR	0	-0.044	-0.037	16.705	-0.286	-0.286	0.000	0.000	0.000	0.000
42	N	122	VAL	0	-0.020	-0.004	15.326	0.019	0.019	0.000	0.000	0.000	0.000
43	N	123	SER	0	-0.014	-0.027	12.098	-0.602	-0.602	0.000	0.000	0.000	0.000
44	N	124	CYS	0	-0.049	0.002	8.986	-0.273	-0.273	0.000	0.000	0.000	0.000
45	N	125	ASP	-1	-0.795	-0.884	6.427	-35.302	-35.302	0.000	0.000	0.000	0.000
48	N	128	GLU	-1	-0.795	-0.888	6.210	-19.238	-19.238	0.000	0.000	0.000	0.000
49	N	130	ARG	1	0.797	0.882	11.892	22.933	22.933	0.000	0.000	0.000	0.000
50	N	131	PHE	0	0.004	-0.007	14.684	0.254	0.254	0.000	0.000	0.000	0.000
51	N	132	TYR	0	0.023	0.008	12.828	-0.654	-0.654	0.000	0.000	0.000	0.000
52	N	133	ALA	0	0.004	-0.001	19.172	0.550	0.550	0.000	0.000	0.000	0.000
53	N	134	LEU	0	-0.003	0.026	22.737	-0.336	-0.336	0.000	0.000	0.000	0.000
54	N	135	SER	0	-0.014	-0.025	25.200	0.634	0.634	0.000	0.000	0.000	0.000
55	N	136	GLN	0	-0.033	-0.048	27.222	0.070	0.070	0.000	0.000	0.000	0.000
56	N	137	GLY	0	0.028	0.034	29.786	0.343	0.343	0.000	0.000	0.000	0.000
57	N	138	THR	0	-0.070	-0.042	31.309	0.411	0.411	0.000	0.000	0.000	0.000
58	N	139	THR	0	0.030	0.026	31.805	-0.228	-0.228	0.000	0.000	0.000	0.000
59	N	140	ILE	0	0.016	-0.004	32.192	0.246	0.246	0.000	0.000	0.000	0.000
60	N	141	ARG	1	0.831	0.912	35.187	8.181	8.181	0.000	0.000	0.000	0.000
61	N	142	GLY	0	-0.001	0.025	36.845	0.255	0.255	0.000	0.000	0.000	0.000
62	N	143	LYS	1	0.972	0.958	38.257	7.117	7.117	0.000	0.000	0.000	0.000
63	N	144	HIS	0	0.004	0.002	37.305	0.181	0.181	0.000	0.000	0.000	0.000
64	N	145	SER	0	0.010	0.025	36.755	-0.046	-0.046	0.000	0.000	0.000	0.000
65	N	146	ASN	0	-0.002	0.001	37.699	-0.057	-0.057	0.000	0.000	0.000	0.000
66	N	147	GLY	0	0.044	0.026	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
67	N	148	THR	0	-0.046	-0.049	34.667	-0.088	-0.088	0.000	0.000	0.000	0.000
68	N	149	ILE	0	-0.016	-0.001	35.032	-0.220	-0.220	0.000	0.000	0.000	0.000
69	N	150	HIS	0	-0.023	-0.005	36.244	-0.159	-0.159	0.000	0.000	0.000	0.000
70	N	151	ASP	-1	-0.822	-0.890	32.221	-9.624	-9.624	0.000	0.000	0.000	0.000
71	N	152	ARG	1	0.837	0.904	31.483	8.865	8.865	0.000	0.000	0.000	0.000
72	N	153	SER	0	0.031	0.022	32.394	0.256	0.256	0.000	0.000	0.000	0.000
73	N	154	GLN	0	-0.018	-0.018	31.876	-0.336	-0.336	0.000	0.000	0.000	0.000
74	N	155	TYR	0	-0.003	-0.013	31.750	0.043	0.043	0.000	0.000	0.000	0.000
75	N	156	ARG	1	0.770	0.895	28.213	10.851	10.851	0.000	0.000	0.000	0.000
76	N	157	ASP	-1	-0.824	-0.908	24.858	-11.847	-11.847	0.000	0.000	0.000	0.000
77	N	158	LEU	0	-0.027	0.001	18.015	0.000	0.000	0.000	0.000	0.000	0.000
78	N	159	ILE	0	-0.031	-0.019	20.617	-0.388	-0.388	0.000	0.000	0.000	0.000
79	N	160	SER	0	0.028	-0.007	15.695	-0.206	-0.206	0.000	0.000	0.000	0.000
80	N	161	TRP	0	-0.046	-0.033	18.099	0.117	0.117	0.000	0.000	0.000	0.000
81	N	162	PRO	0	0.049	0.020	16.254	-0.697	-0.697	0.000	0.000	0.000	0.000
82	N	163	LEU	0	0.046	0.017	15.685	1.120	1.120	0.000	0.000	0.000	0.000
83	N	164	SER	0	-0.020	-0.014	17.883	0.447	0.447	0.000	0.000	0.000	0.000
84	N	165	SER	0	0.005	0.029	21.052	0.792	0.792	0.000	0.000	0.000	0.000
85	N	166	PRO	0	0.004	0.005	22.919	-0.206	-0.206	0.000	0.000	0.000	0.000
86	N	167	PRO	0	0.027	0.029	23.682	-0.235	-0.235	0.000	0.000	0.000	0.000
87	N	168	THR	0	-0.001	0.003	24.384	0.791	0.791	0.000	0.000	0.000	0.000
88	N	169	VAL	0	0.015	0.006	25.018	-0.513	-0.513	0.000	0.000	0.000	0.000
89	N	169	TYR	0	-0.071	-0.066	26.058	-0.318	-0.318	0.000	0.000	0.000	0.000
90	N	170	ASN	0	-0.040	-0.025	21.434	-0.257	-0.257	0.000	0.000	0.000	0.000
91	N	171	SER	0	-0.010	0.003	20.369	-0.901	-0.901	0.000	0.000	0.000	0.000
92	N	172	ARG	1	0.840	0.925	12.104	23.360	23.360	0.000	0.000	0.000	0.000
93	N	173	VAL	0	0.036	0.013	18.987	-0.410	-0.410	0.000	0.000	0.000	0.000
94	N	174	GLU	-1	-0.815	-0.880	15.053	-21.596	-21.596	0.000	0.000	0.000	0.000
95	N	175	CYS	0	-0.033	-0.003	18.389	-0.307	-0.307	0.000	0.000	0.000	0.000
96	N	176	ILE	0	0.021	0.012	21.243	0.173	0.173	0.000	0.000	0.000	0.000
97	N	177	GLY	0	-0.043	-0.034	25.026	-0.004	-0.004	0.000	0.000	0.000	0.000
98	N	178	TRP	0	-0.059	-0.028	26.371	-0.158	-0.158	0.000	0.000	0.000	0.000
99	N	179	SER	0	-0.006	-0.023	25.851	0.238	0.238	0.000	0.000	0.000	0.000
100	N	180	SER	0	-0.013	-0.017	20.759	-0.446	-0.446	0.000	0.000	0.000	0.000
101	N	181	THR	0	-0.024	-0.021	17.876	-0.016	-0.016	0.000	0.000	0.000	0.000
102	N	182	SER	0	0.019	0.003	14.141	-0.756	-0.756	0.000	0.000	0.000	0.000
103	N	183	CYS	0	-0.030	-0.003	11.168	1.212	1.212	0.000	0.000	0.000	0.000
105	N	185	ASP	-1	-0.714	-0.860	6.474	-37.952	-37.952	0.000	0.000	0.000	0.000
109	N	189	ARG	1	0.799	0.882	6.873	28.638	28.638	0.000	0.000	0.000	0.000
110	N	190	MET	0	-0.034	-0.001	9.453	1.906	1.906	0.000	0.000	0.000	0.000
111	N	191	SER	0	-0.012	-0.011	12.906	-0.776	-0.776	0.000	0.000	0.000	0.000
112	N	192	ILE	0	-0.009	0.006	15.859	0.571	0.571	0.000	0.000	0.000	0.000
113	N	194	ILE	0	-0.015	-0.006	22.596	0.170	0.170	0.000	0.000	0.000	0.000
114	N	195	SER	0	0.053	0.024	26.039	0.271	0.271	0.000	0.000	0.000	0.000
115	N	196	GLY	0	0.028	0.021	29.095	0.118	0.118	0.000	0.000	0.000	0.000
116	N	197	PRO	0	0.022	-0.004	32.790	0.056	0.056	0.000	0.000	0.000	0.000
117	N	198	ASN	0	0.043	0.019	35.231	-0.127	-0.127	0.000	0.000	0.000	0.000
118	N	199	ASN	0	0.064	0.036	36.468	-0.212	-0.212	0.000	0.000	0.000	0.000
119	N	200	ASN	0	-0.034	-0.026	36.030	0.008	0.008	0.000	0.000	0.000	0.000
120	N	201	ALA	0	0.014	0.037	31.096	-0.092	-0.092	0.000	0.000	0.000	0.000
121	N	202	SER	0	0.010	-0.010	28.836	0.163	0.163	0.000	0.000	0.000	0.000
122	N	203	ALA	0	0.020	0.021	23.915	-0.095	-0.095	0.000	0.000	0.000	0.000
123	N	204	VAL	0	0.006	0.003	21.849	0.162	0.162	0.000	0.000	0.000	0.000
124	N	205	ILE	0	-0.014	-0.007	17.463	-0.452	-0.452	0.000	0.000	0.000	0.000
125	N	206	TRP	0	0.009	-0.005	16.843	0.049	0.049	0.000	0.000	0.000	0.000
126	N	207	TYR	0	-0.016	-0.050	8.777	-0.464	-0.464	0.000	0.000	0.000	0.000
127	N	208	ASN	0	-0.022	-0.009	10.461	-0.438	-0.438	0.000	0.000	0.000	0.000
128	N	209	ARG	1	0.840	0.915	12.016	20.733	20.733	0.000	0.000	0.000	0.000
129	N	210	ARG	1	0.965	0.992	15.024	19.699	19.699	0.000	0.000	0.000	0.000
130	N	211	PRO	0	0.011	0.023	17.320	-0.761	-0.761	0.000	0.000	0.000	0.000
131	N	212	VAL	0	-0.036	-0.016	16.406	0.073	0.073	0.000	0.000	0.000	0.000
132	N	213	THR	0	-0.009	-0.013	19.659	0.391	0.391	0.000	0.000	0.000	0.000
133	N	214	GLU	-1	-0.912	-0.949	22.061	-13.225	-13.225	0.000	0.000	0.000	0.000
134	N	215	ILE	0	-0.042	-0.015	23.050	0.230	0.230	0.000	0.000	0.000	0.000
135	N	216	ASN	0	-0.053	-0.030	27.021	0.259	0.259	0.000	0.000	0.000	0.000
136	N	217	THR	0	-0.079	-0.058	30.592	0.046	0.046	0.000	0.000	0.000	0.000
137	N	218	TRP	0	-0.028	-0.024	26.919	0.081	0.081	0.000	0.000	0.000	0.000
138	N	219	ALA	0	-0.018	-0.003	33.852	0.276	0.276	0.000	0.000	0.000	0.000
139	N	220	ARG	1	0.815	0.916	35.457	8.941	8.941	0.000	0.000	0.000	0.000
140	N	221	ASN	0	-0.063	-0.042	35.968	0.424	0.424	0.000	0.000	0.000	0.000
141	N	222	ILE	0	-0.003	-0.001	32.150	-0.139	-0.139	0.000	0.000	0.000	0.000
142	N	223	LEU	0	0.013	0.023	27.757	-0.109	-0.109	0.000	0.000	0.000	0.000
143	N	224	ARG	1	0.765	0.854	27.652	9.697	9.697	0.000	0.000	0.000	0.000
144	N	225	THR	0	-0.027	-0.028	22.298	-0.286	-0.286	0.000	0.000	0.000	0.000
145	N	226	GLN	0	0.033	0.017	18.190	0.377	0.377	0.000	0.000	0.000	0.000
146	N	227	GLU	-1	-0.749	-0.821	22.265	-12.701	-12.701	0.000	0.000	0.000	0.000
147	N	228	SER	0	-0.029	-0.034	18.734	0.302	0.302	0.000	0.000	0.000	0.000
148	N	229	GLU	-1	-0.751	-0.839	12.283	-23.854	-23.854	0.000	0.000	0.000	0.000
149	N	231	VAL	0	0.021	0.000	11.716	-1.221	-1.221	0.000	0.000	0.000	0.000
150	N	232	CYS	0	-0.039	-0.015	8.778	-0.160	-0.160	0.000	0.000	0.000	0.000
151	N	233	GLN	0	0.101	0.051	9.602	-2.498	-2.498	0.000	0.000	0.000	0.000
152	N	234	ASN	0	0.021	0.014	9.164	0.425	0.425	0.000	0.000	0.000	0.000
153	N	235	GLY	0	0.018	-0.009	8.583	1.181	1.181	0.000	0.000	0.000	0.000
154	N	236	VAL	0	-0.066	-0.030	9.522	1.200	1.200	0.000	0.000	0.000	0.000
155	N	238	PRO	0	-0.012	-0.001	13.634	0.982	0.982	0.000	0.000	0.000	0.000
156	N	239	VAL	0	-0.007	-0.004	16.910	-0.629	-0.629	0.000	0.000	0.000	0.000
157	N	240	VAL	0	-0.008	-0.005	19.408	0.678	0.678	0.000	0.000	0.000	0.000
158	N	241	PHE	0	0.018	0.006	21.631	-0.181	-0.181	0.000	0.000	0.000	0.000
159	N	242	THR	0	0.009	-0.006	25.698	0.150	0.150	0.000	0.000	0.000	0.000
160	N	243	ASP	-1	-0.698	-0.816	29.406	-9.655	-9.655	0.000	0.000	0.000	0.000
161	N	244	GLY	0	0.067	0.034	32.383	0.137	0.137	0.000	0.000	0.000	0.000
162	N	245	SER	0	0.019	0.017	35.707	-0.133	-0.133	0.000	0.000	0.000	0.000
163	N	246	ALA	0	0.044	0.027	35.564	-0.191	-0.191	0.000	0.000	0.000	0.000
164	N	247	THR	0	-0.022	-0.028	36.746	-0.008	-0.008	0.000	0.000	0.000	0.000
165	N	248	GLY	0	-0.018	-0.007	39.230	0.245	0.245	0.000	0.000	0.000	0.000
166	N	249	PRO	0	-0.009	-0.006	38.136	-0.225	-0.225	0.000	0.000	0.000	0.000
167	N	250	ALA	0	-0.026	-0.008	34.010	0.073	0.073	0.000	0.000	0.000	0.000
168	N	251	GLU	-1	-0.845	-0.930	32.718	-9.257	-9.257	0.000	0.000	0.000	0.000
169	N	252	THR	0	-0.018	-0.019	27.982	-0.153	-0.153	0.000	0.000	0.000	0.000
170	N	253	ARG	1	0.853	0.917	27.537	10.605	10.605	0.000	0.000	0.000	0.000
171	N	254	ILE	0	-0.005	0.023	21.525	-0.322	-0.322	0.000	0.000	0.000	0.000
172	N	255	TYR	0	0.015	0.000	21.290	0.525	0.525	0.000	0.000	0.000	0.000
173	N	256	TYR	0	-0.003	-0.027	18.060	-0.887	-0.887	0.000	0.000	0.000	0.000
174	N	257	PHE	0	0.016	-0.007	15.584	0.652	0.652	0.000	0.000	0.000	0.000
175	N	258	LYS	1	0.932	0.968	11.423	21.195	21.195	0.000	0.000	0.000	0.000
176	N	259	GLU	-1	-0.880	-0.934	10.786	-24.731	-24.731	0.000	0.000	0.000	0.000
177	N	260	GLY	0	0.010	0.006	12.955	0.884	0.884	0.000	0.000	0.000	0.000
178	N	261	LYS	1	0.970	0.996	15.894	15.609	15.609	0.000	0.000	0.000	0.000
179	N	262	ILE	0	-0.007	-0.004	17.625	-0.550	-0.550	0.000	0.000	0.000	0.000
180	N	263	LEU	0	-0.059	-0.025	15.983	0.400	0.400	0.000	0.000	0.000	0.000
181	N	264	LYS	1	0.890	0.943	20.220	12.920	12.920	0.000	0.000	0.000	0.000
182	N	265	TRP	0	-0.015	-0.006	22.155	-0.430	-0.430	0.000	0.000	0.000	0.000
183	N	266	GLU	-1	-0.829	-0.888	24.694	-11.731	-11.731	0.000	0.000	0.000	0.000
184	N	267	PRO	0	0.005	0.000	27.248	-0.248	-0.248	0.000	0.000	0.000	0.000
185	N	268	LEU	0	0.006	0.001	27.982	-0.141	-0.141	0.000	0.000	0.000	0.000
186	N	269	THR	0	0.004	0.002	29.386	0.510	0.510	0.000	0.000	0.000	0.000
187	N	270	GLY	0	-0.014	0.000	30.047	-0.350	-0.350	0.000	0.000	0.000	0.000
188	N	271	THR	0	-0.064	-0.041	32.480	0.171	0.171	0.000	0.000	0.000	0.000
189	N	272	ALA	0	-0.018	-0.009	31.934	0.246	0.246	0.000	0.000	0.000	0.000
190	N	273	LYS	1	0.826	0.908	33.939	8.156	8.156	0.000	0.000	0.000	0.000
191	N	274	HIS	0	-0.059	-0.033	33.699	-0.014	-0.014	0.000	0.000	0.000	0.000
192	N	275	ILE	0	0.040	0.018	27.325	-0.145	-0.145	0.000	0.000	0.000	0.000
193	N	276	GLU	-1	-0.798	-0.897	28.794	-9.699	-9.699	0.000	0.000	0.000	0.000
194	N	277	GLU	-1	-0.760	-0.857	25.550	-10.867	-10.867	0.000	0.000	0.000	0.000
195	N	278	CYS	0	-0.038	-0.004	22.671	-0.458	-0.458	0.000	0.000	0.000	0.000
196	N	279	SER	0	-0.004	-0.014	20.911	-0.713	-0.713	0.000	0.000	0.000	0.000
197	N	280	CYS	0	-0.067	-0.033	17.551	-0.041	-0.041	0.000	0.000	0.000	0.000
198	N	281	TYR	0	0.072	0.041	15.734	-0.474	-0.474	0.000	0.000	0.000	0.000
199	N	282	GLY	0	0.024	0.001	13.787	0.628	0.628	0.000	0.000	0.000	0.000
200	N	283	GLU	-1	-0.891	-0.954	13.881	-16.082	-16.082	0.000	0.000	0.000	0.000
201	N	284	GLN	0	-0.017	-0.012	14.548	0.843	0.843	0.000	0.000	0.000	0.000
202	N	285	ALA	0	-0.080	-0.037	13.619	0.669	0.669	0.000	0.000	0.000	0.000
203	N	286	GLY	0	0.025	0.025	14.587	0.423	0.423	0.000	0.000	0.000	0.000
204	N	287	VAL	0	-0.014	-0.028	15.538	-0.964	-0.964	0.000	0.000	0.000	0.000
205	N	288	THR	0	-0.003	0.012	17.294	1.130	1.130	0.000	0.000	0.000	0.000
206	N	290	THR	0	0.031	0.027	22.027	0.725	0.725	0.000	0.000	0.000	0.000
207	N	292	ARG	1	0.827	0.908	26.876	10.031	10.031	0.000	0.000	0.000	0.000
208	N	293	ASP	-1	-0.726	-0.844	30.332	-8.841	-8.841	0.000	0.000	0.000	0.000
209	N	294	ASN	0	0.002	0.007	33.547	0.039	0.039	0.000	0.000	0.000	0.000
210	N	295	TRP	0	0.007	0.018	35.464	0.267	0.267	0.000	0.000	0.000	0.000
211	N	296	GLN	0	-0.025	-0.052	37.987	0.162	0.162	0.000	0.000	0.000	0.000
212	N	297	GLY	0	0.030	0.027	36.012	0.139	0.139	0.000	0.000	0.000	0.000
213	N	298	SER	0	0.033	0.011	36.947	0.117	0.117	0.000	0.000	0.000	0.000
214	N	299	ASN	0	-0.009	0.002	34.874	-0.017	-0.017	0.000	0.000	0.000	0.000
215	N	300	ARG	1	0.821	0.891	28.753	10.385	10.385	0.000	0.000	0.000	0.000
216	N	301	PRO	0	0.009	0.014	29.705	0.019	0.019	0.000	0.000	0.000	0.000
217	N	302	VAL	0	-0.042	-0.028	25.348	-0.356	-0.356	0.000	0.000	0.000	0.000
218	N	303	ILE	0	-0.004	-0.014	24.041	0.387	0.387	0.000	0.000	0.000	0.000
219	N	304	GLN	0	0.042	0.026	22.500	-0.260	-0.260	0.000	0.000	0.000	0.000
220	N	305	ILE	0	-0.022	-0.030	19.405	0.434	0.434	0.000	0.000	0.000	0.000
221	N	306	ASP	-1	-0.773	-0.868	19.124	-15.273	-15.273	0.000	0.000	0.000	0.000
222	N	307	PRO	0	-0.035	-0.033	14.768	0.315	0.315	0.000	0.000	0.000	0.000
223	N	308	VAL	0	-0.046	-0.028	15.274	-0.637	-0.637	0.000	0.000	0.000	0.000
224	N	309	ALA	0	-0.001	-0.008	17.503	0.265	0.265	0.000	0.000	0.000	0.000
225	N	310	MET	0	-0.076	-0.028	17.367	0.618	0.618	0.000	0.000	0.000	0.000
226	N	311	THR	0	-0.001	0.014	20.840	0.840	0.840	0.000	0.000	0.000	0.000
227	N	312	HIS	0	-0.007	-0.014	22.630	-0.203	-0.203	0.000	0.000	0.000	0.000
228	N	313	THR	0	-0.011	0.001	24.794	0.537	0.537	0.000	0.000	0.000	0.000
229	N	314	SER	0	-0.003	-0.024	26.674	-0.260	-0.260	0.000	0.000	0.000	0.000
230	N	315	GLN	0	-0.034	-0.013	29.142	0.254	0.254	0.000	0.000	0.000	0.000
231	N	316	TYR	0	-0.018	-0.033	30.974	-0.183	-0.183	0.000	0.000	0.000	0.000
232	N	317	ILE	0	-0.014	0.003	28.891	0.022	0.022	0.000	0.000	0.000	0.000
233	N	318	CYS	0	-0.007	0.028	32.222	0.116	0.116	0.000	0.000	0.000	0.000
234	N	319	SER	0	0.038	0.024	34.287	0.287	0.287	0.000	0.000	0.000	0.000
235	N	320	PRO	0	-0.084	-0.034	36.044	0.012	0.012	0.000	0.000	0.000	0.000
236	N	321	VAL	0	-0.023	-0.013	34.740	0.150	0.150	0.000	0.000	0.000	0.000
237	N	322	LEU	0	-0.022	0.002	35.158	-0.276	-0.276	0.000	0.000	0.000	0.000
238	N	323	THR	0	0.000	-0.017	31.595	-0.050	-0.050	0.000	0.000	0.000	0.000
239	N	324	ASP	-1	-0.769	-0.869	32.410	-9.893	-9.893	0.000	0.000	0.000	0.000
240	N	325	ASN	0	-0.109	-0.046	34.316	0.203	0.203	0.000	0.000	0.000	0.000
241	N	326	PRO	0	-0.014	-0.014	36.114	-0.121	-0.121	0.000	0.000	0.000	0.000
242	N	327	ARG	1	0.835	0.914	36.099	8.399	8.399	0.000	0.000	0.000	0.000
243	N	328	PRO	0	-0.003	0.010	40.202	0.155	0.155	0.000	0.000	0.000	0.000
244	N	329	ASN	0	-0.010	-0.029	41.626	-0.132	-0.132	0.000	0.000	0.000	0.000
245	N	330	ASP	-1	-0.805	-0.876	39.284	-8.081	-8.081	0.000	0.000	0.000	0.000
246	N	331	PRO	0	-0.007	0.022	41.171	0.193	0.193	0.000	0.000	0.000	0.000
247	N	332	THR	0	-0.023	-0.036	43.196	-0.120	-0.120	0.000	0.000	0.000	0.000
248	N	333	VAL	0	-0.017	-0.006	42.390	-0.050	-0.050	0.000	0.000	0.000	0.000
249	N	335	GLY	0	0.023	0.024	39.061	0.068	0.068	0.000	0.000	0.000	0.000
250	N	336	LYS	1	0.881	0.930	38.182	7.570	7.570	0.000	0.000	0.000	0.000
251	N	338	ASN	0	0.041	0.028	34.820	-0.425	-0.425	0.000	0.000	0.000	0.000
252	N	339	ASP	-1	-0.866	-0.927	37.079	-7.591	-7.591	0.000	0.000	0.000	0.000
253	N	340	PRO	0	0.029	0.038	37.476	-0.075	-0.075	0.000	0.000	0.000	0.000
254	N	341	TYR	0	-0.034	-0.037	38.354	0.278	0.278	0.000	0.000	0.000	0.000
255	N	342	PRO	0	-0.036	-0.008	40.346	-0.050	-0.050	0.000	0.000	0.000	0.000
256	N	343	GLY	0	0.042	-0.013	42.973	0.084	0.084	0.000	0.000	0.000	0.000
257	N	344	ASN	0	-0.063	-0.021	40.584	0.009	0.009	0.000	0.000	0.000	0.000
258	N	345	ASN	0	0.036	0.020	40.497	-0.115	-0.115	0.000	0.000	0.000	0.000
259	N	346	ASN	0	-0.020	0.001	39.714	0.075	0.075	0.000	0.000	0.000	0.000
260	N	347	ASN	0	-0.033	-0.014	37.712	-0.204	-0.204	0.000	0.000	0.000	0.000
261	N	348	GLY	0	0.076	0.055	34.503	-0.021	-0.021	0.000	0.000	0.000	0.000
262	N	349	VAL	0	-0.067	-0.027	30.580	0.037	0.037	0.000	0.000	0.000	0.000
263	N	350	LYS	1	0.853	0.944	22.286	13.446	13.446	0.000	0.000	0.000	0.000
264	N	351	GLY	0	0.043	0.018	27.101	0.123	0.123	0.000	0.000	0.000	0.000
265	N	352	PHE	0	-0.017	-0.014	22.706	-0.451	-0.451	0.000	0.000	0.000	0.000
266	N	353	SER	0	-0.022	-0.025	24.131	0.648	0.648	0.000	0.000	0.000	0.000
267	N	354	TYR	0	-0.024	-0.026	17.943	-0.624	-0.624	0.000	0.000	0.000	0.000
268	N	355	LEU	0	-0.010	-0.017	22.999	0.612	0.612	0.000	0.000	0.000	0.000
269	N	356	ASP	-1	-0.783	-0.888	22.429	-13.386	-13.386	0.000	0.000	0.000	0.000
270	N	357	GLY	0	0.067	0.043	24.435	0.228	0.228	0.000	0.000	0.000	0.000
271	N	358	GLY	0	-0.018	-0.010	27.975	0.191	0.191	0.000	0.000	0.000	0.000
272	N	359	ASN	0	-0.075	-0.048	22.636	0.608	0.608	0.000	0.000	0.000	0.000
273	N	360	THR	0	-0.039	-0.016	25.406	-0.497	-0.497	0.000	0.000	0.000	0.000
274	N	361	TRP	0	-0.034	-0.022	25.659	0.518	0.518	0.000	0.000	0.000	0.000
275	N	362	LEU	0	0.005	-0.008	26.374	-0.395	-0.395	0.000	0.000	0.000	0.000
276	N	363	GLY	0	0.042	0.024	27.865	0.111	0.111	0.000	0.000	0.000	0.000
277	N	364	ARG	1	0.736	0.846	28.729	8.811	8.811	0.000	0.000	0.000	0.000
278	N	365	THR	0	0.021	0.017	31.917	-0.065	-0.065	0.000	0.000	0.000	0.000
279	N	366	ILE	0	-0.024	0.007	34.294	0.142	0.142	0.000	0.000	0.000	0.000
280	N	367	SER	0	-0.018	0.003	37.294	0.233	0.233	0.000	0.000	0.000	0.000
281	N	368	ILE	0	0.044	0.019	38.437	-0.219	-0.219	0.000	0.000	0.000	0.000
282	N	369	ALA	0	0.028	0.013	40.695	-0.021	-0.021	0.000	0.000	0.000	0.000
283	N	370	SER	0	-0.058	-0.038	39.548	0.107	0.107	0.000	0.000	0.000	0.000
284	N	371	ARG	1	0.948	0.985	33.395	9.247	9.247	0.000	0.000	0.000	0.000
285	N	372	SER	0	0.023	0.010	35.927	-0.058	-0.058	0.000	0.000	0.000	0.000
286	N	373	GLY	0	0.023	0.008	35.564	0.080	0.080	0.000	0.000	0.000	0.000
287	N	374	TYR	0	-0.027	-0.039	27.801	-0.176	-0.176	0.000	0.000	0.000	0.000
288	N	375	GLU	-1	-0.862	-0.924	32.247	-8.681	-8.681	0.000	0.000	0.000	0.000
289	N	376	MET	0	-0.003	0.029	25.542	-0.173	-0.173	0.000	0.000	0.000	0.000
290	N	377	LEU	0	-0.010	-0.014	30.009	0.292	0.292	0.000	0.000	0.000	0.000
291	N	378	LYS	1	0.977	1.006	29.245	10.006	10.006	0.000	0.000	0.000	0.000
292	N	379	VAL	0	0.007	-0.012	30.715	0.410	0.410	0.000	0.000	0.000	0.000
293	N	380	PRO	0	0.000	-0.003	31.214	-0.228	-0.228	0.000	0.000	0.000	0.000
294	N	381	ASN	0	-0.004	-0.018	30.554	0.041	0.041	0.000	0.000	0.000	0.000
295	N	382	ALA	0	0.041	0.035	30.491	0.158	0.158	0.000	0.000	0.000	0.000
296	N	383	LEU	0	0.012	0.001	26.734	0.193	0.193	0.000	0.000	0.000	0.000
297	N	384	THR	0	0.002	-0.026	30.684	0.094	0.094	0.000	0.000	0.000	0.000
298	N	385	ASP	-1	-0.811	-0.902	33.289	-7.876	-7.876	0.000	0.000	0.000	0.000
299	N	386	ASP	-1	-0.840	-0.895	36.321	-7.530	-7.530	0.000	0.000	0.000	0.000
300	N	387	ARG	1	0.864	0.890	39.033	7.317	7.317	0.000	0.000	0.000	0.000
301	N	388	SER	0	0.019	0.016	35.185	0.036	0.036	0.000	0.000	0.000	0.000
302	N	389	LYS	1	0.900	0.951	37.000	7.451	7.451	0.000	0.000	0.000	0.000
303	N	390	PRO	0	0.001	-0.005	35.357	-0.134	-0.134	0.000	0.000	0.000	0.000
304	N	391	THR	0	-0.055	-0.029	34.431	0.144	0.144	0.000	0.000	0.000	0.000
305	N	392	GLN	0	-0.040	-0.023	31.102	0.115	0.115	0.000	0.000	0.000	0.000
306	N	394	GLY	0	0.025	0.006	32.369	-0.080	-0.080	0.000	0.000	0.000	0.000
307	N	395	GLN	0	0.014	0.009	29.030	-0.151	-0.151	0.000	0.000	0.000	0.000
308	N	396	THR	0	-0.016	0.000	31.987	-0.042	-0.042	0.000	0.000	0.000	0.000
309	N	397	ILE	0	-0.018	0.003	27.810	-0.106	-0.106	0.000	0.000	0.000	0.000
310	N	398	VAL	0	0.012	0.000	30.823	-0.023	-0.023	0.000	0.000	0.000	0.000
311	N	399	LEU	0	0.055	0.031	33.453	0.120	0.120	0.000	0.000	0.000	0.000
312	N	400	ASN	0	0.046	0.007	37.285	-0.187	-0.187	0.000	0.000	0.000	0.000
313	N	401	THR	0	-0.022	-0.006	39.342	0.139	0.139	0.000	0.000	0.000	0.000
314	N	402	ASP	-1	-0.912	-0.954	36.015	-8.483	-8.483	0.000	0.000	0.000	0.000
315	N	403	TRP	0	-0.035	-0.023	35.776	0.033	0.033	0.000	0.000	0.000	0.000
316	N	404	SER	0	-0.036	-0.033	31.466	-0.208	-0.208	0.000	0.000	0.000	0.000
317	N	405	GLY	0	0.026	-0.004	30.705	0.144	0.144	0.000	0.000	0.000	0.000
318	N	406	TYR	0	-0.064	-0.061	26.502	0.243	0.243	0.000	0.000	0.000	0.000
319	N	407	SER	0	-0.017	0.002	25.052	-0.102	-0.102	0.000	0.000	0.000	0.000
320	N	408	GLY	0	0.044	0.010	21.774	0.203	0.203	0.000	0.000	0.000	0.000
321	N	409	SER	0	-0.024	-0.013	18.598	0.259	0.259	0.000	0.000	0.000	0.000
322	N	410	PHE	0	-0.043	-0.015	14.033	0.052	0.052	0.000	0.000	0.000	0.000
323	N	411	MET	0	-0.031	-0.009	12.851	1.332	1.332	0.000	0.000	0.000	0.000
324	N	412	ASP	-1	-0.773	-0.901	8.581	-33.427	-33.427	0.000	0.000	0.000	0.000
325	N	412	TYR	0	-0.096	-0.049	7.360	1.035	1.035	0.000	0.000	0.000	0.000
327	N	413	ALA	0	0.015	0.033	6.503	0.004	0.004	0.000	0.000	0.000	0.000
328	N	414	GLU	-1	-0.968	-0.985	8.988	-25.911	-25.911	0.000	0.000	0.000	0.000
329	N	415	GLY	0	-0.008	-0.011	10.895	1.639	1.639	0.000	0.000	0.000	0.000
330	N	416	GLU	-1	-0.913	-0.958	12.933	-18.382	-18.382	0.000	0.000	0.000	0.000
331	N	418	TYR	0	-0.002	-0.009	8.334	-0.411	-0.411	0.000	0.000	0.000	0.000
332	N	419	ARG	1	0.899	0.930	14.026	17.702	17.702	0.000	0.000	0.000	0.000
333	N	420	ALA	0	0.069	0.034	15.691	-0.636	-0.636	0.000	0.000	0.000	0.000
334	N	421	CYS	0	-0.041	-0.003	16.628	-0.365	-0.365	0.000	0.000	0.000	0.000
335	N	422	PHE	0	0.041	0.027	18.478	0.110	0.110	0.000	0.000	0.000	0.000
336	N	423	TYR	0	0.024	0.018	19.968	-0.111	-0.111	0.000	0.000	0.000	0.000
337	N	424	VAL	0	-0.038	-0.029	22.482	0.365	0.365	0.000	0.000	0.000	0.000
338	N	425	GLU	-1	-0.780	-0.873	26.154	-11.069	-11.069	0.000	0.000	0.000	0.000
339	N	426	LEU	0	-0.060	-0.031	27.590	0.392	0.392	0.000	0.000	0.000	0.000
340	N	427	ILE	0	-0.025	-0.011	30.892	-0.003	-0.003	0.000	0.000	0.000	0.000
341	N	428	ARG	1	0.696	0.794	33.127	8.906	8.906	0.000	0.000	0.000	0.000
342	N	429	GLY	0	0.061	0.022	35.892	-0.122	-0.122	0.000	0.000	0.000	0.000
343	N	430	ARG	1	0.782	0.917	38.825	7.394	7.394	0.000	0.000	0.000	0.000
344	N	431	PRO	0	0.022	0.005	38.215	-0.245	-0.245	0.000	0.000	0.000	0.000
345	N	432	LYS	1	0.924	0.956	40.126	7.767	7.767	0.000	0.000	0.000	0.000
346	N	433	GLU	-1	-0.763	-0.840	38.915	-8.107	-8.107	0.000	0.000	0.000	0.000
347	N	434	ASP	-1	-0.880	-0.959	42.519	-6.985	-6.985	0.000	0.000	0.000	0.000
348	N	435	LYS	1	0.880	0.952	44.409	6.689	6.689	0.000	0.000	0.000	0.000
349	N	436	VAL	0	0.017	0.039	39.944	0.062	0.062	0.000	0.000	0.000	0.000
350	N	437	TRP	0	0.001	-0.019	42.692	-0.020	-0.020	0.000	0.000	0.000	0.000
351	N	438	TRP	0	0.017	0.018	35.969	-0.117	-0.117	0.000	0.000	0.000	0.000
352	N	439	THR	0	-0.026	-0.031	34.276	0.221	0.221	0.000	0.000	0.000	0.000
353	N	440	SER	0	0.037	0.014	31.949	-0.262	-0.262	0.000	0.000	0.000	0.000
354	N	441	ASN	0	-0.017	-0.009	26.468	0.173	0.173	0.000	0.000	0.000	0.000
355	N	442	SER	0	-0.050	-0.036	27.983	-0.130	-0.130	0.000	0.000	0.000	0.000
356	N	443	ILE	0	0.009	0.004	22.241	0.045	0.045	0.000	0.000	0.000	0.000
357	N	444	VAL	0	-0.005	0.001	25.140	0.087	0.087	0.000	0.000	0.000	0.000
358	N	445	SER	0	0.009	-0.010	20.109	-0.538	-0.538	0.000	0.000	0.000	0.000
359	N	446	MET	0	-0.013	0.007	21.804	0.266	0.266	0.000	0.000	0.000	0.000
360	N	448	SER	0	0.018	0.018	20.200	0.506	0.506	0.000	0.000	0.000	0.000
361	N	449	SER	0	-0.004	-0.012	21.297	-0.636	-0.636	0.000	0.000	0.000	0.000
362	N	450	THR	0	0.075	0.034	22.370	0.154	0.154	0.000	0.000	0.000	0.000
363	N	451	GLU	-1	-0.918	-0.938	25.056	-10.358	-10.358	0.000	0.000	0.000	0.000
364	N	452	PHE	0	-0.022	0.001	28.064	-0.149	-0.149	0.000	0.000	0.000	0.000
365	N	453	LEU	0	-0.016	-0.008	26.275	0.283	0.283	0.000	0.000	0.000	0.000
366	N	454	GLY	0	0.009	0.009	30.676	0.175	0.175	0.000	0.000	0.000	0.000
367	N	455	GLN	0	0.019	0.014	31.706	-0.474	-0.474	0.000	0.000	0.000	0.000
368	N	456	TRP	0	-0.011	-0.010	32.018	0.209	0.209	0.000	0.000	0.000	0.000
369	N	457	ASN	0	-0.026	-0.010	32.143	-0.179	-0.179	0.000	0.000	0.000	0.000
370	N	458	TRP	0	0.022	-0.003	29.529	0.001	0.001	0.000	0.000	0.000	0.000
371	N	459	PRO	0	0.027	0.034	31.361	-0.199	-0.199	0.000	0.000	0.000	0.000
372	N	460	ASP	-1	-0.722	-0.823	31.815	-9.852	-9.852	0.000	0.000	0.000	0.000
373	N	461	GLY	0	0.020	-0.004	32.890	-0.103	-0.103	0.000	0.000	0.000	0.000
374	N	462	ALA	0	0.005	0.010	35.432	0.202	0.202	0.000	0.000	0.000	0.000
375	N	463	LYS	1	0.897	0.949	37.132	7.953	7.953	0.000	0.000	0.000	0.000
376	N	464	ILE	0	0.062	0.026	39.314	0.017	0.017	0.000	0.000	0.000	0.000
377	N	465	GLU	-1	-0.872	-0.948	41.966	-6.627	-6.627	0.000	0.000	0.000	0.000
378	N	466	TYR	0	-0.019	-0.011	40.858	0.079	0.079	0.000	0.000	0.000	0.000
379	N	467	PHE	0	-0.040	-0.026	36.754	-0.038	-0.038	0.000	0.000	0.000	0.000
380	N	468	LEU	-1	-0.953	-0.947	42.606	-6.859	-6.859	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:81:ILE)