FMO DATABASE

FMODB ID: Z6GRN

Calculation Name: 4FQ1-L-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4FQ1

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1931259.406669
FMO2-HF: Nuclear repulsion	1853705.822866
FMO2-HF: Total energy	-77553.583803
FMO2-MP2: Total energy	-77781.335154

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(L:9:SER)

Summations of interaction energy for fragment #1(L:9: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.
-1.548	1.843	0.292	-1.628	-2.054	-0.002

Interaction energy analysis for fragmet #1(L:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.023

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	L	11	ILE	0	0.007	0.005	3.810	-0.596	1.019	-0.019	-0.754	-0.842	0.005
4	L	12	SER	0	0.000	-0.018	6.582	0.760	0.760	0.000	0.000	0.000	0.000
5	L	13	VAL	0	-0.012	0.004	10.154	0.076	0.076	0.000	0.000	0.000	0.000
6	L	14	ALA	0	-0.001	0.009	12.870	0.069	0.069	0.000	0.000	0.000	0.000
7	L	15	PRO	0	0.003	-0.009	16.595	-0.023	-0.023	0.000	0.000	0.000	0.000
8	L	16	GLY	0	-0.043	-0.017	18.944	0.060	0.060	0.000	0.000	0.000	0.000
9	L	17	GLU	-1	-0.895	-0.925	15.238	-0.859	-0.859	0.000	0.000	0.000	0.000
10	L	18	THR	0	-0.076	-0.056	14.123	0.038	0.038	0.000	0.000	0.000	0.000
11	L	19	ALA	0	0.012	0.024	9.761	-0.086	-0.086	0.000	0.000	0.000	0.000
12	L	20	ARG	1	0.894	0.920	8.983	1.167	1.167	0.000	0.000	0.000	0.000
13	L	21	ILE	0	0.046	0.036	4.802	-0.588	-0.588	0.000	0.000	0.000	0.000
14	L	22	SER	0	-0.001	0.002	5.301	0.723	0.723	0.000	0.000	0.000	0.000
15	L	23	CYS	0	-0.095	-0.030	5.688	0.169	0.169	0.000	0.000	0.000	0.000
16	L	24	GLY	0	0.014	0.004	7.903	0.055	0.055	0.000	0.000	0.000	0.000
17	L	25	GLU	-1	-0.804	-0.893	10.219	0.349	0.349	0.000	0.000	0.000	0.000
18	L	26	LYS	1	0.928	0.961	12.731	-0.414	-0.414	0.000	0.000	0.000	0.000
19	L	27	SER	0	0.000	0.001	14.824	0.036	0.036	0.000	0.000	0.000	0.000
20	L	28	LEU	0	-0.048	-0.028	17.824	0.029	0.029	0.000	0.000	0.000	0.000
21	L	29	GLY	0	-0.032	-0.023	21.323	-0.007	-0.007	0.000	0.000	0.000	0.000
22	L	30	SER	0	0.007	-0.002	21.980	-0.005	-0.005	0.000	0.000	0.000	0.000
23	L	31	ARG	1	0.727	0.829	14.406	-0.014	-0.014	0.000	0.000	0.000	0.000
24	L	32	ALA	0	0.017	0.020	20.252	-0.013	-0.013	0.000	0.000	0.000	0.000
25	L	33	VAL	0	-0.033	-0.016	13.881	0.013	0.013	0.000	0.000	0.000	0.000
26	L	34	GLN	0	0.010	0.018	16.624	-0.034	-0.034	0.000	0.000	0.000	0.000
27	L	35	TRP	0	0.024	-0.008	8.528	-0.047	-0.047	0.000	0.000	0.000	0.000
28	L	36	TYR	0	-0.009	-0.016	13.038	0.085	0.085	0.000	0.000	0.000	0.000
29	L	37	GLN	0	0.021	0.006	12.503	-0.063	-0.063	0.000	0.000	0.000	0.000
30	L	38	HIS	0	-0.008	-0.011	12.967	0.125	0.125	0.000	0.000	0.000	0.000
31	L	39	ARG	1	0.907	0.960	13.807	0.602	0.602	0.000	0.000	0.000	0.000
32	L	40	ALA	0	0.043	0.027	16.151	0.062	0.062	0.000	0.000	0.000	0.000
33	L	41	GLY	0	0.012	-0.005	17.258	0.035	0.035	0.000	0.000	0.000	0.000
34	L	42	GLN	0	-0.033	-0.013	19.117	0.012	0.012	0.000	0.000	0.000	0.000
35	L	43	ALA	0	0.008	0.008	19.052	-0.010	-0.010	0.000	0.000	0.000	0.000
36	L	44	PRO	0	0.017	-0.002	16.171	-0.034	-0.034	0.000	0.000	0.000	0.000
37	L	45	SER	0	-0.025	-0.002	17.306	0.055	0.055	0.000	0.000	0.000	0.000
38	L	46	LEU	0	-0.025	-0.010	17.321	-0.066	-0.066	0.000	0.000	0.000	0.000
39	L	47	ILE	0	-0.003	-0.010	13.733	0.015	0.015	0.000	0.000	0.000	0.000
40	L	48	ILE	0	-0.012	-0.009	15.905	0.000	0.000	0.000	0.000	0.000	0.000
41	L	49	TYR	0	0.013	-0.001	18.103	0.000	0.000	0.000	0.000	0.000	0.000
42	L	50	ASN	0	-0.026	-0.017	20.217	0.017	0.017	0.000	0.000	0.000	0.000
43	L	51	ASN	0	-0.021	0.000	18.188	0.001	0.001	0.000	0.000	0.000	0.000
44	L	52	GLN	0	-0.082	-0.073	17.812	-0.035	-0.035	0.000	0.000	0.000	0.000
45	L	53	ASP	-1	-0.822	-0.873	20.061	-0.258	-0.258	0.000	0.000	0.000	0.000
46	L	54	ARG	1	0.840	0.907	20.651	0.406	0.406	0.000	0.000	0.000	0.000
47	L	55	PRO	0	-0.014	0.009	21.415	0.035	0.035	0.000	0.000	0.000	0.000
48	L	56	SER	0	0.037	0.002	24.252	-0.023	-0.023	0.000	0.000	0.000	0.000
49	L	57	GLY	0	-0.010	-0.001	25.745	0.001	0.001	0.000	0.000	0.000	0.000
50	L	58	ILE	0	-0.060	-0.011	19.660	-0.029	-0.029	0.000	0.000	0.000	0.000
51	L	59	PRO	0	0.010	0.008	20.661	0.027	0.027	0.000	0.000	0.000	0.000
52	L	60	GLU	-1	-0.860	-0.943	21.205	-0.395	-0.395	0.000	0.000	0.000	0.000
53	L	61	ARG	1	0.699	0.814	17.786	0.728	0.728	0.000	0.000	0.000	0.000
54	L	62	PHE	0	0.033	0.031	14.723	-0.107	-0.107	0.000	0.000	0.000	0.000
55	L	63	SER	0	0.002	-0.005	15.967	0.103	0.103	0.000	0.000	0.000	0.000
56	L	64	GLY	0	0.066	0.045	14.899	-0.120	-0.120	0.000	0.000	0.000	0.000
57	L	65	SER	0	-0.002	-0.005	14.816	0.005	0.005	0.000	0.000	0.000	0.000
58	L	66	PRO	0	0.028	0.014	16.662	0.016	0.016	0.000	0.000	0.000	0.000
59	L	66	ASP	-1	-0.840	-0.915	18.360	-0.125	-0.125	0.000	0.000	0.000	0.000
60	L	66	SER	0	-0.024	0.016	20.279	0.037	0.037	0.000	0.000	0.000	0.000
61	L	66	PRO	0	-0.005	-0.019	20.279	-0.026	-0.026	0.000	0.000	0.000	0.000
62	L	67	PHE	0	0.028	0.000	20.078	-0.010	-0.010	0.000	0.000	0.000	0.000
63	L	68	GLY	0	0.013	0.018	18.382	0.003	0.003	0.000	0.000	0.000	0.000
64	L	69	THR	0	-0.057	-0.029	15.550	0.033	0.033	0.000	0.000	0.000	0.000
65	L	70	THR	0	0.000	-0.016	9.309	0.084	0.084	0.000	0.000	0.000	0.000
66	L	71	ALA	0	0.003	0.029	11.698	-0.075	-0.075	0.000	0.000	0.000	0.000
67	L	72	THR	0	-0.009	-0.029	9.578	-0.039	-0.039	0.000	0.000	0.000	0.000
68	L	73	LEU	0	-0.017	0.015	9.980	0.159	0.159	0.000	0.000	0.000	0.000
69	L	74	THR	0	-0.030	-0.029	10.627	-0.263	-0.263	0.000	0.000	0.000	0.000
70	L	75	ILE	0	0.011	0.020	12.110	0.138	0.138	0.000	0.000	0.000	0.000
71	L	76	THR	0	0.015	-0.010	14.643	-0.066	-0.066	0.000	0.000	0.000	0.000
72	L	77	SER	0	0.000	-0.012	17.375	0.019	0.019	0.000	0.000	0.000	0.000
73	L	78	VAL	0	-0.001	0.016	13.891	0.030	0.030	0.000	0.000	0.000	0.000
74	L	79	GLU	-1	-0.834	-0.909	17.178	-0.502	-0.502	0.000	0.000	0.000	0.000
75	L	80	ALA	0	0.070	0.027	17.687	-0.074	-0.074	0.000	0.000	0.000	0.000
76	L	81	GLY	0	0.013	0.019	17.728	-0.051	-0.051	0.000	0.000	0.000	0.000
77	L	82	ASP	-1	-0.753	-0.842	14.601	-0.881	-0.881	0.000	0.000	0.000	0.000
78	L	83	GLU	-1	-0.776	-0.850	13.159	-1.231	-1.231	0.000	0.000	0.000	0.000
79	L	84	ALA	0	-0.036	-0.017	11.932	0.212	0.212	0.000	0.000	0.000	0.000
80	L	85	ASP	-1	-0.810	-0.869	8.978	-1.831	-1.831	0.000	0.000	0.000	0.000
81	L	86	TYR	0	-0.055	-0.058	7.980	0.534	0.534	0.000	0.000	0.000	0.000
82	L	87	TYR	0	0.000	0.025	7.647	-0.264	-0.264	0.000	0.000	0.000	0.000
83	L	89	HIS	0	-0.007	-0.010	11.794	0.083	0.083	0.000	0.000	0.000	0.000
84	L	90	ILE	0	-0.025	-0.014	12.889	-0.014	-0.014	0.000	0.000	0.000	0.000
85	L	91	TRP	0	0.017	0.012	15.980	0.072	0.072	0.000	0.000	0.000	0.000
86	L	92	ASP	-1	-0.668	-0.838	19.006	0.038	0.038	0.000	0.000	0.000	0.000
87	L	93	SER	0	0.009	0.006	20.972	0.023	0.023	0.000	0.000	0.000	0.000
88	L	94	ARG	1	0.889	0.942	23.304	-0.094	-0.094	0.000	0.000	0.000	0.000
89	L	95	VAL	0	-0.051	-0.024	19.131	0.030	0.030	0.000	0.000	0.000	0.000
90	L	95	PRO	0	-0.001	0.008	22.278	-0.025	-0.025	0.000	0.000	0.000	0.000
91	L	95	THR	0	-0.015	-0.013	21.091	0.013	0.013	0.000	0.000	0.000	0.000
92	L	95	LYS	1	0.920	0.973	12.459	-0.228	-0.228	0.000	0.000	0.000	0.000
93	L	96	TRP	0	0.039	0.009	18.529	-0.047	-0.047	0.000	0.000	0.000	0.000
94	L	97	VAL	0	-0.028	0.002	13.454	-0.028	-0.028	0.000	0.000	0.000	0.000
95	L	98	PHE	0	-0.015	-0.007	12.416	0.014	0.014	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.008	0.004	9.870	0.134	0.134	0.000	0.000	0.000	0.000
97	L	100	GLY	0	0.005	-0.012	5.588	-0.201	-0.201	0.000	0.000	0.000	0.000
98	L	101	GLY	0	0.022	-0.012	6.549	0.408	0.408	0.000	0.000	0.000	0.000
99	L	102	THR	0	-0.069	-0.026	2.411	-1.203	0.455	0.312	-0.855	-1.115	-0.007
100	L	103	THR	0	0.029	-0.004	4.562	0.849	0.967	-0.001	-0.019	-0.097	0.000
101	L	104	LEU	0	-0.079	-0.031	6.902	-0.986	-0.986	0.000	0.000	0.000	0.000
102	L	105	THR	0	-0.038	-0.018	9.339	0.555	0.555	0.000	0.000	0.000	0.000
103	L	106	VAL	0	-0.031	-0.023	11.697	-0.091	-0.091	0.000	0.000	0.000	0.000
104	L	107	LEU	0	-0.005	-0.011	12.923	0.155	0.155	0.000	0.000	0.000	0.000
105	L	108	GLY	0	0.014	-0.003	16.103	0.042	0.042	0.000	0.000	0.000	0.000
106	L	109	GLN	0	-0.043	-0.020	17.193	0.114	0.114	0.000	0.000	0.000	0.000
107	L	110	PRO	0	-0.004	0.000	21.204	0.020	0.020	0.000	0.000	0.000	0.000
108	L	111	LYS	1	0.857	0.916	23.872	0.257	0.257	0.000	0.000	0.000	0.000
109	L	112	ALA	0	-0.069	-0.035	24.829	0.017	0.017	0.000	0.000	0.000	0.000
110	L	113	ALA	0	0.030	0.012	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
111	L	114	PRO	0	0.024	0.017	27.610	-0.003	-0.003	0.000	0.000	0.000	0.000
112	L	115	SER	0	-0.035	-0.004	29.081	0.021	0.021	0.000	0.000	0.000	0.000
113	L	116	VAL	0	-0.001	-0.018	31.366	0.000	0.000	0.000	0.000	0.000	0.000
114	L	117	THR	0	-0.015	-0.013	33.484	0.008	0.008	0.000	0.000	0.000	0.000
115	L	118	LEU	0	-0.017	-0.004	35.574	-0.001	-0.001	0.000	0.000	0.000	0.000
116	L	119	PHE	0	-0.010	-0.008	36.648	0.002	0.002	0.000	0.000	0.000	0.000
117	L	120	PRO	0	0.007	0.007	40.057	0.002	0.002	0.000	0.000	0.000	0.000
118	L	121	PRO	0	0.027	0.027	42.559	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	122	SER	0	0.033	0.020	43.658	0.001	0.001	0.000	0.000	0.000	0.000
120	L	123	SER	0	0.034	-0.012	45.754	0.003	0.003	0.000	0.000	0.000	0.000
121	L	124	GLU	-1	-0.917	-0.951	46.849	-0.048	-0.048	0.000	0.000	0.000	0.000
122	L	125	GLU	-1	-0.813	-0.895	41.727	-0.042	-0.042	0.000	0.000	0.000	0.000
123	L	126	LEU	0	-0.010	-0.014	45.913	0.005	0.005	0.000	0.000	0.000	0.000
124	L	127	GLN	0	-0.065	-0.023	48.349	0.003	0.003	0.000	0.000	0.000	0.000
125	L	128	ALA	0	-0.065	-0.011	46.878	0.003	0.003	0.000	0.000	0.000	0.000
126	L	129	ASN	0	-0.063	-0.047	47.873	0.001	0.001	0.000	0.000	0.000	0.000
127	L	130	LYS	1	0.942	0.968	42.517	0.024	0.024	0.000	0.000	0.000	0.000
128	L	131	ALA	0	0.004	-0.006	43.423	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	132	THR	0	-0.012	-0.013	37.250	0.004	0.004	0.000	0.000	0.000	0.000
130	L	133	LEU	0	-0.042	-0.001	38.709	-0.005	-0.005	0.000	0.000	0.000	0.000
131	L	134	VAL	0	0.011	0.004	34.784	-0.001	-0.001	0.000	0.000	0.000	0.000
132	L	135	CYS	0	-0.086	-0.020	33.072	-0.004	-0.004	0.000	0.000	0.000	0.000
133	L	136	LEU	0	0.026	0.006	31.252	-0.005	-0.005	0.000	0.000	0.000	0.000
134	L	137	ILE	0	-0.007	0.002	27.615	0.002	0.002	0.000	0.000	0.000	0.000
135	L	138	SER	0	0.016	0.003	27.171	-0.008	-0.008	0.000	0.000	0.000	0.000
136	L	139	ASP	-1	-0.797	-0.911	25.911	-0.283	-0.283	0.000	0.000	0.000	0.000
137	L	140	PHE	0	0.002	0.011	22.470	0.005	0.005	0.000	0.000	0.000	0.000
138	L	141	TYR	0	0.029	-0.002	17.117	-0.011	-0.011	0.000	0.000	0.000	0.000
139	L	142	PRO	0	0.070	0.022	18.357	0.028	0.028	0.000	0.000	0.000	0.000
140	L	143	GLY	0	0.058	0.028	18.490	0.043	0.043	0.000	0.000	0.000	0.000
141	L	144	ALA	0	-0.038	-0.004	18.686	0.035	0.035	0.000	0.000	0.000	0.000
142	L	145	VAL	0	0.008	-0.003	20.411	0.006	0.006	0.000	0.000	0.000	0.000
143	L	146	THR	0	-0.019	0.000	23.821	0.016	0.016	0.000	0.000	0.000	0.000
144	L	147	VAL	0	0.020	0.001	26.397	-0.006	-0.006	0.000	0.000	0.000	0.000
145	L	148	ALA	0	-0.082	-0.037	29.588	0.015	0.015	0.000	0.000	0.000	0.000
146	L	149	TRP	0	0.060	0.026	32.812	-0.006	-0.006	0.000	0.000	0.000	0.000
147	L	150	LYS	1	0.833	0.919	36.033	0.045	0.045	0.000	0.000	0.000	0.000
148	L	151	ALA	0	0.061	0.039	39.592	-0.004	-0.004	0.000	0.000	0.000	0.000
149	L	152	ASP	-1	-0.782	-0.901	42.931	-0.028	-0.028	0.000	0.000	0.000	0.000
150	L	153	SER	0	0.003	-0.003	43.067	-0.003	-0.003	0.000	0.000	0.000	0.000
151	L	154	SER	0	-0.006	0.006	42.141	0.001	0.001	0.000	0.000	0.000	0.000
152	L	155	PRO	0	-0.039	-0.019	37.078	-0.004	-0.004	0.000	0.000	0.000	0.000
153	L	156	VAL	0	0.020	0.012	37.539	0.006	0.006	0.000	0.000	0.000	0.000
154	L	157	LYS	1	0.923	0.948	30.703	0.024	0.024	0.000	0.000	0.000	0.000
155	L	158	ALA	0	0.018	0.006	34.430	0.001	0.001	0.000	0.000	0.000	0.000
156	L	159	GLY	0	0.068	0.027	35.861	-0.004	-0.004	0.000	0.000	0.000	0.000
157	L	160	VAL	0	-0.050	-0.016	31.045	-0.007	-0.007	0.000	0.000	0.000	0.000
158	L	161	GLU	-1	-0.887	-0.927	29.540	-0.011	-0.011	0.000	0.000	0.000	0.000
159	L	162	THR	0	-0.028	-0.020	26.130	-0.014	-0.014	0.000	0.000	0.000	0.000
160	L	163	THR	0	-0.025	-0.006	24.227	0.000	0.000	0.000	0.000	0.000	0.000
161	L	164	THR	0	0.006	-0.001	18.070	0.007	0.007	0.000	0.000	0.000	0.000
162	L	165	PRO	0	-0.022	-0.007	19.510	-0.010	-0.010	0.000	0.000	0.000	0.000
163	L	166	SER	0	-0.013	0.003	18.674	-0.026	-0.026	0.000	0.000	0.000	0.000
164	L	167	LYS	1	0.806	0.906	15.357	0.852	0.852	0.000	0.000	0.000	0.000
165	L	168	GLN	0	-0.032	-0.045	18.677	0.040	0.040	0.000	0.000	0.000	0.000
166	L	169	SER	0	0.019	-0.009	20.033	-0.037	-0.037	0.000	0.000	0.000	0.000
167	L	170	ASN	0	-0.055	-0.013	21.018	-0.056	-0.056	0.000	0.000	0.000	0.000
168	L	171	ASN	0	-0.015	-0.028	18.117	0.000	0.000	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.890	0.980	19.836	0.308	0.308	0.000	0.000	0.000	0.000
170	L	173	TYR	0	-0.009	0.008	15.135	-0.040	-0.040	0.000	0.000	0.000	0.000
171	L	174	ALA	0	0.007	0.012	21.908	0.026	0.026	0.000	0.000	0.000	0.000
172	L	175	ALA	0	-0.010	-0.016	23.365	-0.008	-0.008	0.000	0.000	0.000	0.000
173	L	176	SER	0	0.001	0.000	25.655	0.010	0.010	0.000	0.000	0.000	0.000
174	L	177	SER	0	-0.010	-0.016	28.315	0.008	0.008	0.000	0.000	0.000	0.000
175	L	178	TYR	0	0.019	0.013	30.124	-0.002	-0.002	0.000	0.000	0.000	0.000
176	L	179	LEU	0	0.004	0.014	33.890	0.006	0.006	0.000	0.000	0.000	0.000
177	L	180	SER	0	0.000	0.001	36.698	-0.002	-0.002	0.000	0.000	0.000	0.000
178	L	181	LEU	0	-0.042	-0.030	38.949	0.004	0.004	0.000	0.000	0.000	0.000
179	L	182	THR	0	0.028	0.016	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	183	PRO	0	0.036	0.000	45.898	-0.002	-0.002	0.000	0.000	0.000	0.000
181	L	184	GLU	-1	-0.969	-0.985	48.348	-0.011	-0.011	0.000	0.000	0.000	0.000
182	L	185	GLN	0	0.074	0.038	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
183	L	186	TRP	0	0.008	0.012	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
184	L	187	LYS	1	0.940	0.963	46.463	0.025	0.025	0.000	0.000	0.000	0.000
185	L	188	SER	0	-0.060	-0.008	48.434	0.001	0.001	0.000	0.000	0.000	0.000
186	L	189	HIS	0	-0.054	-0.022	46.122	0.002	0.002	0.000	0.000	0.000	0.000
187	L	190	ARG	1	0.935	0.949	48.525	0.024	0.024	0.000	0.000	0.000	0.000
188	L	191	SER	0	-0.052	-0.021	45.637	-0.004	-0.004	0.000	0.000	0.000	0.000
189	L	192	TYR	0	0.012	-0.009	41.160	0.004	0.004	0.000	0.000	0.000	0.000
190	L	193	SER	0	0.024	0.019	39.233	-0.005	-0.005	0.000	0.000	0.000	0.000
191	L	195	GLN	0	-0.045	-0.049	34.236	-0.005	-0.005	0.000	0.000	0.000	0.000
192	L	196	VAL	0	0.026	0.019	28.683	0.001	0.001	0.000	0.000	0.000	0.000
193	L	197	THR	0	-0.015	-0.006	27.901	0.000	0.000	0.000	0.000	0.000	0.000
194	L	198	HIS	0	-0.025	-0.030	23.211	0.019	0.019	0.000	0.000	0.000	0.000
195	L	199	GLU	-1	-0.847	-0.914	21.784	-0.313	-0.313	0.000	0.000	0.000	0.000
196	L	200	GLY	0	-0.004	-0.002	25.382	0.004	0.004	0.000	0.000	0.000	0.000
197	L	201	SER	0	-0.021	0.002	28.310	0.018	0.018	0.000	0.000	0.000	0.000
198	L	202	THR	0	0.009	-0.013	30.084	-0.005	-0.005	0.000	0.000	0.000	0.000
199	L	203	VAL	0	-0.016	0.001	32.448	0.005	0.005	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.826	-0.911	34.553	-0.064	-0.064	0.000	0.000	0.000	0.000
201	L	205	LYS	1	0.863	0.950	36.511	0.117	0.117	0.000	0.000	0.000	0.000
202	L	206	THR	0	0.030	-0.011	38.889	0.002	0.002	0.000	0.000	0.000	0.000
203	L	207	VAL	0	-0.022	-0.002	41.732	-0.002	-0.002	0.000	0.000	0.000	0.000
204	L	208	ALA	0	0.025	0.000	44.116	0.004	0.004	0.000	0.000	0.000	0.000
205	L	209	PRO	0	-0.014	0.014	47.455	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:9:SER)