FMO DATABASE

FMODB ID: KVLR3

Calculation Name: 3WH1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 1,2-ethanediol

Ligand 3-letter code: NAG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WH1

Chain ID: A

ChEMBL ID:

UniProt ID: A9ZSX9

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2348386.640516
FMO2-HF: Nuclear repulsion	2268340.769886
FMO2-HF: Total energy	-80045.87063
FMO2-MP2: Total energy	-80276.449673

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-143.452	-141.478	10.966	-6.313	-6.628	-0.033

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.904

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	4	THR	0	-0.008	0.017	1.825	-16.786	-16.695	10.853	-5.587	-5.357	-0.030
4	A	5	SER	0	-0.090	-0.047	3.274	9.557	10.688	0.022	-0.422	-0.732	-0.001
5	A	6	PHE	0	0.024	0.015	4.771	5.758	5.933	-0.001	-0.023	-0.151	0.000
39	A	40	THR	0	-0.140	-0.107	2.900	-12.338	-11.818	0.093	-0.249	-0.364	-0.002
46	A	47	GLN	0	-0.054	-0.014	4.238	-9.219	-9.162	-0.001	-0.032	-0.024	0.000
6	A	7	VAL	0	0.035	0.028	7.055	4.649	4.649	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.050	0.039	6.940	-1.672	-1.672	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.038	0.005	8.311	1.674	1.674	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.012	0.006	11.003	1.396	1.396	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.021	0.009	11.226	1.258	1.258	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.017	0.001	11.044	0.883	0.883	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.816	-0.881	13.020	-15.010	-15.010	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.025	-0.014	15.941	0.991	0.991	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.048	-0.031	11.911	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.027	-0.011	14.393	0.690	0.690	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.008	0.012	18.694	0.192	0.192	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.045	-0.027	20.953	0.629	0.629	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.790	0.874	17.208	15.793	15.793	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.009	-0.003	21.270	0.201	0.201	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.003	-0.011	20.686	-0.595	-0.595	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.027	0.000	20.287	-0.479	-0.479	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.013	-0.031	16.986	-0.707	-0.707	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.021	0.004	14.583	-0.200	-0.200	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.001	-0.028	6.244	-0.954	-0.954	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.843	-0.935	9.648	-23.534	-23.534	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.008	0.016	10.638	-0.473	-0.473	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.009	0.009	8.850	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.003	-0.008	5.041	-1.101	-1.101	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.035	-0.029	7.401	-0.780	-0.780	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.020	-0.008	10.150	0.454	0.454	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.044	-0.035	6.669	-0.806	-0.806	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.010	-0.008	6.915	-3.507	-3.507	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.040	-0.008	8.817	0.607	0.607	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.029	-0.018	10.293	1.967	1.967	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.045	0.035	7.336	-2.219	-2.219	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.861	-0.917	6.568	-29.362	-29.362	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.008	0.003	7.579	-0.901	-0.901	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.026	-0.027	5.658	-3.805	-3.805	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.010	-0.006	5.408	2.745	2.745	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.042	0.029	9.151	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.057	-0.055	8.581	-3.399	-3.399	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.010	-0.006	5.632	-1.446	-1.446	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.845	-0.939	7.749	-25.416	-25.416	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.756	-0.839	10.566	-21.985	-21.985	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.849	0.926	7.916	28.057	28.057	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.874	0.919	9.890	22.272	22.272	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.687	-0.824	9.617	-25.092	-25.092	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.027	-0.014	7.116	1.530	1.530	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.019	0.010	10.764	1.756	1.756	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.009	0.004	14.110	1.621	1.621	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.004	0.000	12.169	1.138	1.138	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.003	-0.009	10.990	1.186	1.186	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.055	0.026	15.214	1.046	1.046	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.021	-0.026	18.266	1.806	1.806	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.000	0.011	15.267	0.808	0.808	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.058	0.000	19.141	0.587	0.587	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.032	0.013	20.691	0.606	0.606	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.048	-0.009	21.953	0.526	0.526	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.002	-0.021	20.724	0.377	0.377	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.018	0.015	23.099	0.249	0.249	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.030	0.013	20.851	0.194	0.194	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.048	-0.027	16.028	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.026	-0.001	20.756	0.431	0.431	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.029	-0.013	24.325	0.346	0.346	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.020	0.020	23.336	-0.467	-0.467	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.015	0.005	24.747	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.729	-0.818	27.838	-9.662	-9.662	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.087	-0.053	29.768	0.431	0.431	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.069	-0.041	32.557	0.027	0.027	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.075	0.052	33.131	0.097	0.097	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.040	-0.017	35.196	0.052	0.052	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.016	-0.021	36.124	0.235	0.235	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.800	-0.906	36.906	-8.070	-8.070	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.072	-0.051	32.408	-0.134	-0.134	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.038	-0.032	34.282	-0.432	-0.432	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.798	-0.883	35.587	-8.165	-8.165	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.010	-0.025	37.386	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.088	-0.056	38.761	0.131	0.131	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.006	0.004	33.694	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.013	-0.024	36.290	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.039	-0.005	31.393	0.060	0.060	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.017	0.009	29.092	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.014	0.019	34.075	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.035	0.028	36.134	0.221	0.221	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.007	-0.017	37.865	0.011	0.011	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.015	-0.008	40.041	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.794	0.913	33.832	8.691	8.691	0.000	0.000	0.000	0.000
90	A	92	GLN	0	0.030	0.026	34.709	0.137	0.137	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.039	-0.035	30.697	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	94	TYR	0	0.019	-0.001	29.994	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.028	0.013	27.254	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.771	0.861	25.175	10.295	10.295	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.047	0.029	21.270	-0.388	-0.388	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.028	-0.009	16.717	0.352	0.352	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.028	-0.005	18.356	0.036	0.036	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.043	-0.008	20.718	0.836	0.836	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.011	0.022	22.308	0.288	0.288	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.022	-0.007	24.500	0.471	0.471	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.012	0.007	28.210	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.022	0.013	29.776	-0.409	-0.409	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.014	0.005	29.413	-0.270	-0.270	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.002	-0.007	25.690	-0.434	-0.434	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.027	-0.008	25.860	-0.430	-0.430	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.001	-0.005	27.059	-0.166	-0.166	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.825	-0.865	25.010	-11.970	-11.970	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.045	0.025	22.551	-0.336	-0.336	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.010	-0.014	23.297	-0.343	-0.343	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.037	-0.019	25.608	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.802	-0.865	21.004	-13.313	-13.313	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.079	-0.034	18.301	-0.665	-0.665	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.019	0.026	21.358	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.061	-0.040	21.239	0.026	0.026	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.830	-0.913	25.571	-9.348	-9.348	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.035	-0.024	23.240	0.240	0.240	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.019	0.017	27.964	0.043	0.043	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.017	-0.010	31.289	0.430	0.430	0.000	0.000	0.000	0.000
119	A	121	ASN	0	0.005	-0.007	30.365	0.348	0.348	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.053	0.034	28.597	-0.365	-0.365	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.821	-0.909	27.774	-9.675	-9.675	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.015	0.011	25.293	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.024	-0.012	22.278	-0.404	-0.404	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.019	-0.020	23.116	-0.400	-0.400	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.063	-0.024	25.160	0.154	0.154	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.821	-0.912	20.354	-13.645	-13.645	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.020	0.008	18.070	-0.262	-0.262	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.006	-0.008	15.545	-1.155	-1.155	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.029	-0.007	16.994	-0.649	-0.649	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.010	0.023	18.928	-0.190	-0.190	0.000	0.000	0.000	0.000
131	A	133	TRP	0	0.007	-0.006	13.522	-0.501	-0.501	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.902	0.940	15.115	14.969	14.969	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.001	-0.013	16.175	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.002	0.004	16.127	0.162	0.162	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.018	-0.007	10.925	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.038	-0.024	14.759	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.001	0.006	17.671	0.120	0.120	0.000	0.000	0.000	0.000
138	A	140	TRP	0	-0.010	-0.031	13.102	0.828	0.828	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.033	-0.013	11.883	-0.520	-0.520	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.799	0.873	15.921	13.299	13.299	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.770	0.851	19.576	12.792	12.792	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.823	-0.908	17.585	-16.204	-16.204	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.043	-0.006	17.120	0.372	0.372	0.000	0.000	0.000	0.000
144	A	146	HIS	1	0.828	0.902	10.079	24.020	24.020	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.031	0.032	14.652	-0.957	-0.957	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.045	-0.015	16.965	0.142	0.142	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.031	-0.016	13.356	0.222	0.222	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.088	-0.063	10.959	-0.614	-0.614	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.003	0.023	14.095	-0.239	-0.239	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.030	-0.007	16.416	-0.569	-0.569	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.045	-0.039	18.741	0.574	0.574	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.018	0.024	16.699	0.214	0.214	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.029	-0.053	18.745	0.804	0.804	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.002	0.009	18.372	-0.324	-0.324	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.012	-0.031	20.443	0.031	0.031	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.013	0.005	22.609	0.406	0.406	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.035	-0.034	17.652	0.111	0.111	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.025	0.008	20.885	0.241	0.241	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.889	0.918	24.037	12.086	12.086	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.051	-0.013	21.309	0.454	0.454	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.039	-0.018	19.616	0.094	0.094	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.010	-0.031	24.066	0.480	0.480	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.044	0.018	27.695	0.338	0.338	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.049	-0.018	29.247	0.255	0.255	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.031	-0.016	31.579	0.353	0.353	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.760	-0.839	27.781	-11.273	-11.273	0.000	0.000	0.000	0.000
167	A	205	CYS	-1	-0.919	-0.918	27.567	-10.363	-10.363	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.060	-0.047	31.145	0.355	0.355	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.053	0.001	33.637	0.516	0.516	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.000	-0.006	35.945	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.031	0.023	36.856	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.006	-0.001	36.581	0.233	0.233	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.044	-0.034	37.128	0.067	0.067	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.042	0.002	34.292	-0.216	-0.216	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.082	0.045	32.690	-0.268	-0.268	0.000	0.000	0.000	0.000
176	A	178	ASN	0	0.023	0.016	31.521	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.009	-0.010	31.531	-0.183	-0.183	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.018	0.006	28.894	-0.334	-0.334	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.004	0.034	27.242	-0.692	-0.692	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.715	-0.845	26.630	-11.259	-11.259	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.055	-0.009	26.559	-0.235	-0.235	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.778	0.850	22.691	12.070	12.070	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.003	0.005	22.195	-0.770	-0.770	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.030	-0.004	23.109	-0.414	-0.414	0.000	0.000	0.000	0.000
185	A	187	TYR	0	-0.005	-0.003	20.594	-0.355	-0.355	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.010	-0.014	15.919	-1.180	-1.180	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.019	-0.028	18.480	-0.744	-0.744	0.000	0.000	0.000	0.000
188	A	190	GLN	0	0.028	0.016	20.232	-0.634	-0.634	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.028	-0.001	15.456	-0.536	-0.536	0.000	0.000	0.000	0.000
190	A	192	CYS	0	-0.024	-0.014	15.482	-1.620	-1.620	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.006	-0.004	16.319	-0.532	-0.532	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.057	-0.034	15.146	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.042	-0.010	10.592	-1.073	-1.073	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.016	0.002	13.016	-1.469	-1.469	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.075	-0.031	13.016	-0.530	-0.530	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.865	-0.927	15.324	-14.416	-14.416	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.033	0.015	16.986	-0.962	-0.962	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.036	0.033	18.828	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.003	-0.025	20.827	0.214	0.214	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.798	-0.828	23.355	-12.031	-12.031	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.031	-0.014	21.983	-0.424	-0.424	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.853	0.857	24.520	10.867	10.867	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)