FMO DATABASE

FMODB ID: 2JG9R

Calculation Name: 3EOT-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOT

Chain ID: L

ChEMBL ID:

UniProt ID: P01837

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2092462.15301
FMO2-HF: Nuclear repulsion	2010179.483494
FMO2-HF: Total energy	-82282.669516
FMO2-MP2: Total energy	-82523.088473

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:1:GLN)

Summations of interaction energy for fragment #1(L:1:GLN)

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.
-10.892	-10.504	9.637	-4.239	-5.786	-0.031

Interaction energy analysis for fragmet #1(L:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.025

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	3	GLN	0	0.007	0.021	1.894	-10.931	-11.596	7.143	-3.012	-3.466	-0.029
4	L	4	LEU	0	0.010	-0.006	5.469	1.121	1.121	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.007	-0.003	8.970	-0.116	-0.116	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.012	-0.022	11.385	0.145	0.145	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.028	0.027	14.817	0.000	0.000	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.079	0.016	18.070	0.035	0.035	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.050	0.011	17.290	-0.044	-0.044	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.007	-0.004	18.928	0.018	0.018	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.020	-0.001	22.410	-0.009	-0.009	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.001	0.009	25.677	0.020	0.020	0.000	0.000	0.000	0.000
13	L	13	ALA	0	0.016	0.000	29.315	-0.007	-0.007	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.008	0.013	31.553	0.010	0.010	0.000	0.000	0.000	0.000
15	L	15	VAL	0	0.024	0.001	34.303	-0.005	-0.005	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.036	-0.012	35.479	0.004	0.004	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.849	-0.912	32.389	-0.194	-0.194	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.972	0.993	29.085	0.212	0.212	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.030	-0.019	25.724	-0.016	-0.016	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.028	-0.027	23.339	0.021	0.021	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.031	0.000	18.772	-0.023	-0.023	0.000	0.000	0.000	0.000
22	L	22	THR	0	0.036	0.014	17.236	0.054	0.054	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.065	-0.040	12.845	-0.071	-0.071	0.000	0.000	0.000	0.000
24	L	24	SER	0	0.032	0.013	13.568	0.091	0.091	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.010	-0.005	9.162	-0.274	-0.274	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.004	-0.005	5.323	0.314	0.314	0.000	0.000	0.000	0.000
27	L	27	SER	0	-0.014	-0.008	6.561	0.284	0.284	0.000	0.000	0.000	0.000
28	L	28	SER	0	-0.008	-0.013	9.049	0.056	0.056	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.016	0.018	8.528	0.116	0.116	0.000	0.000	0.000	0.000
30	L	30	ASN	0	0.004	-0.002	10.806	-0.063	-0.063	0.000	0.000	0.000	0.000
31	L	31	SER	0	0.089	0.033	13.694	0.028	0.028	0.000	0.000	0.000	0.000
32	L	32	SER	0	-0.050	-0.026	16.586	-0.021	-0.021	0.000	0.000	0.000	0.000
33	L	33	ALA	0	-0.058	-0.024	11.945	0.053	0.053	0.000	0.000	0.000	0.000
34	L	34	LEU	0	0.013	0.013	12.173	0.066	0.066	0.000	0.000	0.000	0.000
35	L	35	PHE	0	-0.042	-0.020	14.155	-0.006	-0.006	0.000	0.000	0.000	0.000
36	L	36	TRP	0	0.029	0.003	15.602	-0.092	-0.092	0.000	0.000	0.000	0.000
37	L	37	TYR	0	-0.040	-0.035	15.331	0.056	0.056	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.010	0.011	19.570	-0.041	-0.041	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.023	-0.021	19.665	-0.001	-0.001	0.000	0.000	0.000	0.000
40	L	40	LYS	1	0.788	0.878	22.721	0.105	0.105	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.058	0.020	24.813	0.009	0.009	0.000	0.000	0.000	0.000
42	L	42	GLY	0	-0.004	0.003	24.697	0.017	0.017	0.000	0.000	0.000	0.000
43	L	43	LYS	1	0.881	0.949	25.276	0.064	0.064	0.000	0.000	0.000	0.000
44	L	44	ALA	0	0.046	0.027	22.424	-0.017	-0.017	0.000	0.000	0.000	0.000
45	L	45	PRO	0	0.007	-0.010	18.481	-0.010	-0.010	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.946	0.987	21.542	0.071	0.071	0.000	0.000	0.000	0.000
47	L	47	PRO	0	0.027	0.009	20.776	-0.030	-0.030	0.000	0.000	0.000	0.000
48	L	48	TRP	0	-0.020	-0.018	21.194	0.000	0.000	0.000	0.000	0.000	0.000
49	L	49	ILE	0	0.007	0.004	21.167	0.002	0.002	0.000	0.000	0.000	0.000
50	L	50	TYR	0	-0.004	0.005	19.480	0.002	0.002	0.000	0.000	0.000	0.000
51	L	51	LEU	0	0.004	0.010	18.730	-0.015	-0.015	0.000	0.000	0.000	0.000
52	L	52	THR	0	0.007	-0.016	20.353	0.044	0.044	0.000	0.000	0.000	0.000
53	L	53	SER	0	0.030	0.046	22.531	-0.025	-0.025	0.000	0.000	0.000	0.000
54	L	54	ASN	0	-0.041	-0.032	24.244	0.007	0.007	0.000	0.000	0.000	0.000
55	L	55	LEU	0	-0.032	-0.004	27.397	-0.007	-0.007	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.038	0.023	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
57	L	57	SER	0	0.036	-0.003	34.017	0.009	0.009	0.000	0.000	0.000	0.000
58	L	58	GLY	0	0.017	0.010	37.189	-0.002	-0.002	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.036	-0.005	31.409	0.003	0.003	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.013	0.000	32.780	0.006	0.006	0.000	0.000	0.000	0.000
61	L	61	SER	0	0.067	0.006	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.943	0.981	27.497	-0.048	-0.048	0.000	0.000	0.000	0.000
63	L	63	PHE	0	-0.044	-0.019	26.847	0.001	0.001	0.000	0.000	0.000	0.000
64	L	64	SER	0	0.009	-0.002	22.721	0.007	0.007	0.000	0.000	0.000	0.000
65	L	65	GLY	0	0.041	0.020	23.196	-0.008	-0.008	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.049	-0.022	18.216	0.018	0.018	0.000	0.000	0.000	0.000
67	L	67	GLY	0	0.055	0.037	18.748	-0.013	-0.013	0.000	0.000	0.000	0.000
68	L	68	SER	0	-0.015	-0.020	14.079	0.013	0.013	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.040	0.019	14.188	-0.006	-0.006	0.000	0.000	0.000	0.000
70	L	70	THR	0	0.018	0.007	11.721	0.053	0.053	0.000	0.000	0.000	0.000
71	L	71	ASP	-1	-0.925	-0.955	13.809	-0.719	-0.719	0.000	0.000	0.000	0.000
72	L	72	TYR	0	0.000	-0.011	13.770	0.135	0.135	0.000	0.000	0.000	0.000
73	L	73	THR	0	0.015	-0.003	17.626	-0.039	-0.039	0.000	0.000	0.000	0.000
74	L	74	LEU	0	-0.025	0.022	20.408	0.049	0.049	0.000	0.000	0.000	0.000
75	L	75	THR	0	-0.002	-0.023	22.247	-0.025	-0.025	0.000	0.000	0.000	0.000
76	L	76	ILE	0	-0.006	0.014	25.924	0.021	0.021	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.028	-0.026	28.788	-0.008	-0.008	0.000	0.000	0.000	0.000
78	L	78	SER	0	0.021	0.001	32.020	0.002	0.002	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.050	0.001	29.910	0.007	0.007	0.000	0.000	0.000	0.000
80	L	80	GLN	0	0.044	0.008	32.367	0.016	0.016	0.000	0.000	0.000	0.000
81	L	81	PRO	0	0.056	0.016	32.530	-0.011	-0.011	0.000	0.000	0.000	0.000
82	L	82	GLU	-1	-0.959	-0.971	32.704	-0.091	-0.091	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.818	-0.895	28.684	-0.147	-0.147	0.000	0.000	0.000	0.000
84	L	84	PHE	0	-0.057	-0.011	27.434	-0.023	-0.023	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.014	-0.005	24.239	0.022	0.022	0.000	0.000	0.000	0.000
86	L	86	THR	0	-0.005	0.009	18.821	-0.033	-0.033	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.006	-0.008	19.909	0.045	0.045	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.008	0.009	14.400	-0.075	-0.075	0.000	0.000	0.000	0.000
89	L	89	CYS	0	-0.006	0.044	12.422	0.033	0.033	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.059	0.028	10.994	-0.200	-0.200	0.000	0.000	0.000	0.000
91	L	91	GLN	0	0.033	0.023	5.370	-0.305	-0.261	-0.001	-0.002	-0.041	0.000
92	L	92	ILE	0	-0.022	-0.018	8.756	0.334	0.334	0.000	0.000	0.000	0.000
93	L	93	SER	0	0.011	0.009	8.547	-0.105	-0.105	0.000	0.000	0.000	0.000
94	L	94	GLY	0	-0.015	-0.001	4.716	-0.337	-0.309	-0.001	-0.006	-0.021	0.000
95	L	95	ASN	0	-0.061	-0.015	5.017	-0.167	-0.167	0.000	0.000	0.000	0.000
96	L	96	PRO	0	0.049	-0.003	1.888	-1.468	-0.812	2.496	-1.178	-1.975	-0.002
97	L	97	TRP	0	0.009	0.005	4.527	1.147	1.239	-0.001	-0.010	-0.081	0.000
98	L	98	THR	0	-0.048	-0.025	3.904	0.038	0.271	0.001	-0.031	-0.202	0.000
99	L	99	PHE	0	0.005	-0.008	7.058	0.163	0.163	0.000	0.000	0.000	0.000
100	L	100	GLY	0	0.009	-0.001	8.836	-0.492	-0.492	0.000	0.000	0.000	0.000
101	L	101	GLN	0	-0.020	-0.011	11.056	-0.007	-0.007	0.000	0.000	0.000	0.000
102	L	102	GLY	0	-0.003	0.004	12.442	0.140	0.140	0.000	0.000	0.000	0.000
103	L	103	THR	0	-0.041	-0.025	15.922	-0.060	-0.060	0.000	0.000	0.000	0.000
104	L	104	LYS	1	0.853	0.938	19.096	0.313	0.313	0.000	0.000	0.000	0.000
105	L	105	VAL	0	0.007	-0.005	22.306	-0.014	-0.014	0.000	0.000	0.000	0.000
106	L	106	GLU	-1	-0.801	-0.883	25.418	-0.212	-0.212	0.000	0.000	0.000	0.000
107	L	107	ILE	0	0.002	0.004	28.756	-0.008	-0.008	0.000	0.000	0.000	0.000
108	L	108	LYS	1	0.836	0.914	32.097	0.224	0.224	0.000	0.000	0.000	0.000
109	L	109	ARG	1	0.848	0.902	34.869	0.117	0.117	0.000	0.000	0.000	0.000
110	L	110	ALA	0	0.017	0.018	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
111	L	111	ASP	-1	-0.789	-0.882	41.164	-0.129	-0.129	0.000	0.000	0.000	0.000
112	L	112	ALA	0	-0.027	-0.017	42.054	0.007	0.007	0.000	0.000	0.000	0.000
113	L	113	ALA	0	0.049	0.017	42.988	-0.004	-0.004	0.000	0.000	0.000	0.000
114	L	114	PRO	0	-0.012	0.010	42.958	0.002	0.002	0.000	0.000	0.000	0.000
115	L	115	THR	0	-0.002	-0.002	44.577	0.005	0.005	0.000	0.000	0.000	0.000
116	L	116	VAL	0	0.009	-0.003	45.634	0.000	0.000	0.000	0.000	0.000	0.000
117	L	117	SER	0	-0.047	-0.014	46.866	0.005	0.005	0.000	0.000	0.000	0.000
118	L	118	ILE	0	0.012	0.000	47.234	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	119	PHE	0	-0.018	-0.007	46.826	0.003	0.003	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.016	0.005	49.167	-0.002	-0.002	0.000	0.000	0.000	0.000
121	L	121	PRO	0	0.002	0.011	49.429	0.001	0.001	0.000	0.000	0.000	0.000
122	L	122	SER	0	-0.007	-0.014	49.743	0.001	0.001	0.000	0.000	0.000	0.000
123	L	123	SER	0	-0.012	-0.025	51.497	0.001	0.001	0.000	0.000	0.000	0.000
124	L	124	GLU	-1	-0.774	-0.870	50.186	-0.012	-0.012	0.000	0.000	0.000	0.000
125	L	125	GLN	0	0.044	0.031	45.235	0.000	0.000	0.000	0.000	0.000	0.000
126	L	126	LEU	0	0.034	0.031	49.530	0.001	0.001	0.000	0.000	0.000	0.000
127	L	127	THR	0	-0.096	-0.050	52.527	0.002	0.002	0.000	0.000	0.000	0.000
128	L	128	SER	0	-0.090	-0.054	48.763	0.002	0.002	0.000	0.000	0.000	0.000
129	L	129	GLY	0	0.030	0.015	50.120	0.001	0.001	0.000	0.000	0.000	0.000
130	L	130	GLY	0	-0.048	-0.023	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
131	L	131	ALA	0	-0.003	-0.020	48.056	0.001	0.001	0.000	0.000	0.000	0.000
132	L	132	SER	0	-0.025	-0.010	43.872	-0.002	-0.002	0.000	0.000	0.000	0.000
133	L	133	VAL	0	-0.022	-0.003	46.301	0.002	0.002	0.000	0.000	0.000	0.000
134	L	134	VAL	0	0.002	0.008	42.743	-0.005	-0.005	0.000	0.000	0.000	0.000
135	L	135	CYS	0	-0.002	0.005	43.858	0.001	0.001	0.000	0.000	0.000	0.000
136	L	136	PHE	0	-0.032	-0.012	41.311	-0.005	-0.005	0.000	0.000	0.000	0.000
137	L	137	LEU	0	0.028	-0.005	41.257	0.002	0.002	0.000	0.000	0.000	0.000
138	L	138	ASN	0	0.019	-0.011	40.840	-0.009	-0.009	0.000	0.000	0.000	0.000
139	L	139	ASN	0	-0.021	-0.024	40.096	0.004	0.004	0.000	0.000	0.000	0.000
140	L	140	PHE	0	-0.012	0.011	37.668	0.002	0.002	0.000	0.000	0.000	0.000
141	L	141	TYR	0	0.059	0.022	34.244	-0.007	-0.007	0.000	0.000	0.000	0.000
142	L	142	PRO	0	0.021	-0.001	36.486	0.007	0.007	0.000	0.000	0.000	0.000
143	L	143	LYS	1	0.906	0.951	28.839	0.217	0.217	0.000	0.000	0.000	0.000
144	L	144	ASP	-1	-0.927	-0.952	34.386	-0.179	-0.179	0.000	0.000	0.000	0.000
145	L	145	ILE	0	-0.038	-0.021	36.471	0.009	0.009	0.000	0.000	0.000	0.000
146	L	146	ASN	0	-0.010	0.001	38.652	-0.006	-0.006	0.000	0.000	0.000	0.000
147	L	147	VAL	0	0.011	0.002	41.172	0.005	0.005	0.000	0.000	0.000	0.000
148	L	148	LYS	1	0.836	0.918	42.916	0.079	0.079	0.000	0.000	0.000	0.000
149	L	149	TRP	0	0.028	0.000	43.376	0.006	0.006	0.000	0.000	0.000	0.000
150	L	150	LYS	1	0.841	0.934	47.510	0.063	0.063	0.000	0.000	0.000	0.000
151	L	151	ILE	0	0.005	-0.010	49.682	0.002	0.002	0.000	0.000	0.000	0.000
152	L	152	ASP	-1	-0.779	-0.880	53.287	-0.038	-0.038	0.000	0.000	0.000	0.000
153	L	153	GLY	0	0.011	0.016	55.430	0.000	0.000	0.000	0.000	0.000	0.000
154	L	154	SER	0	-0.028	-0.017	53.954	-0.003	-0.003	0.000	0.000	0.000	0.000
155	L	155	GLU	-1	-0.902	-0.935	46.514	-0.081	-0.081	0.000	0.000	0.000	0.000
156	L	156	ARG	1	0.870	0.936	46.949	0.051	0.051	0.000	0.000	0.000	0.000
157	L	157	GLN	0	0.080	0.032	42.152	0.003	0.003	0.000	0.000	0.000	0.000
158	L	158	ASN	0	-0.045	-0.033	42.425	-0.003	-0.003	0.000	0.000	0.000	0.000
159	L	159	GLY	0	0.063	0.027	41.782	0.004	0.004	0.000	0.000	0.000	0.000
160	L	160	VAL	0	-0.024	0.002	40.143	0.003	0.003	0.000	0.000	0.000	0.000
161	L	161	LEU	0	-0.010	0.003	35.633	-0.006	-0.006	0.000	0.000	0.000	0.000
162	L	162	ASN	0	0.027	0.019	35.959	0.011	0.011	0.000	0.000	0.000	0.000
163	L	163	SER	0	-0.016	-0.003	33.306	-0.010	-0.010	0.000	0.000	0.000	0.000
164	L	164	TRP	0	0.034	0.013	32.157	0.006	0.006	0.000	0.000	0.000	0.000
165	L	165	THR	0	-0.011	-0.004	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
166	L	166	ASP	-1	-0.841	-0.949	27.039	-0.206	-0.206	0.000	0.000	0.000	0.000
167	L	167	GLN	0	-0.023	-0.004	30.225	0.002	0.002	0.000	0.000	0.000	0.000
168	L	168	ASP	-1	-0.780	-0.871	31.948	-0.084	-0.084	0.000	0.000	0.000	0.000
169	L	169	SER	0	-0.046	-0.041	31.791	-0.007	-0.007	0.000	0.000	0.000	0.000
170	L	170	LYS	1	0.875	0.932	33.823	0.075	0.075	0.000	0.000	0.000	0.000
171	L	171	ASP	-1	-0.764	-0.856	37.512	-0.097	-0.097	0.000	0.000	0.000	0.000
172	L	172	SER	0	-0.001	0.005	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
173	L	173	THR	0	-0.100	-0.068	35.974	-0.008	-0.008	0.000	0.000	0.000	0.000
174	L	174	TYR	0	-0.048	-0.066	30.805	-0.003	-0.003	0.000	0.000	0.000	0.000
175	L	175	SER	0	0.044	0.038	36.035	0.009	0.009	0.000	0.000	0.000	0.000
176	L	176	MET	0	-0.048	-0.005	36.135	-0.008	-0.008	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.034	0.000	37.321	0.009	0.009	0.000	0.000	0.000	0.000
178	L	178	SER	0	0.017	-0.005	38.328	-0.004	-0.004	0.000	0.000	0.000	0.000
179	L	179	THR	0	0.013	-0.003	40.241	0.007	0.007	0.000	0.000	0.000	0.000
180	L	180	LEU	0	0.010	0.021	41.594	-0.003	-0.003	0.000	0.000	0.000	0.000
181	L	181	THR	0	0.002	0.007	42.451	0.006	0.006	0.000	0.000	0.000	0.000
182	L	182	LEU	0	-0.054	-0.021	44.724	-0.002	-0.002	0.000	0.000	0.000	0.000
183	L	183	THR	0	0.014	-0.023	47.710	0.001	0.001	0.000	0.000	0.000	0.000
184	L	184	LYS	1	0.913	0.938	49.647	0.013	0.013	0.000	0.000	0.000	0.000
185	L	185	ASP	-1	-0.837	-0.916	52.645	-0.019	-0.019	0.000	0.000	0.000	0.000
186	L	186	GLU	-1	-0.843	-0.897	50.488	-0.038	-0.038	0.000	0.000	0.000	0.000
187	L	187	TYR	0	0.038	0.018	51.727	-0.002	-0.002	0.000	0.000	0.000	0.000
188	L	188	GLU	-1	-0.859	-0.915	53.412	-0.019	-0.019	0.000	0.000	0.000	0.000
189	L	189	ARG	1	0.856	0.930	53.512	0.028	0.028	0.000	0.000	0.000	0.000
190	L	190	HIS	1	0.824	0.903	53.609	0.037	0.037	0.000	0.000	0.000	0.000
191	L	191	ASN	0	0.001	-0.002	57.268	0.003	0.003	0.000	0.000	0.000	0.000
192	L	192	SER	0	-0.010	0.018	56.970	0.000	0.000	0.000	0.000	0.000	0.000
193	L	193	TYR	0	-0.037	-0.033	51.017	-0.002	-0.002	0.000	0.000	0.000	0.000
194	L	194	THR	0	-0.029	-0.027	51.563	0.001	0.001	0.000	0.000	0.000	0.000
195	L	195	CYS	0	-0.014	0.017	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
196	L	196	GLU	-1	-0.859	-0.961	47.792	-0.069	-0.069	0.000	0.000	0.000	0.000
197	L	197	ALA	0	0.013	0.001	44.637	-0.004	-0.004	0.000	0.000	0.000	0.000
198	L	198	THR	0	-0.030	-0.021	44.445	0.003	0.003	0.000	0.000	0.000	0.000
199	L	199	HIS	0	0.052	0.026	39.992	0.000	0.000	0.000	0.000	0.000	0.000
200	L	200	LYS	1	0.849	0.920	40.533	0.138	0.138	0.000	0.000	0.000	0.000
201	L	201	THR	0	-0.070	-0.052	43.868	0.003	0.003	0.000	0.000	0.000	0.000
202	L	202	SER	0	0.013	-0.010	46.327	0.005	0.005	0.000	0.000	0.000	0.000
203	L	203	THR	0	-0.009	0.007	47.729	-0.003	-0.003	0.000	0.000	0.000	0.000
204	L	204	SER	0	-0.037	-0.010	49.880	0.001	0.001	0.000	0.000	0.000	0.000
205	L	205	PRO	0	0.005	0.005	48.820	-0.001	-0.001	0.000	0.000	0.000	0.000
206	L	206	ILE	0	0.013	0.011	47.247	0.004	0.004	0.000	0.000	0.000	0.000
207	L	207	VAL	0	0.002	0.004	49.319	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	208	LYS	1	0.841	0.920	50.313	0.057	0.057	0.000	0.000	0.000	0.000
209	L	209	SER	0	0.040	0.006	51.684	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	210	PHE	0	0.018	0.020	51.428	0.001	0.001	0.000	0.000	0.000	0.000
211	L	211	ASN	0	0.000	-0.027	56.215	-0.003	-0.003	0.000	0.000	0.000	0.000
212	L	212	ARG	1	0.852	0.923	56.178	0.029	0.029	0.000	0.000	0.000	0.000
213	L	213	ASN	0	-0.017	-0.009	58.249	0.001	0.001	0.000	0.000	0.000	0.000
214	L	214	GLU	-1	-0.918	-0.925	61.241	-0.030	-0.030	0.000	0.000	0.000	0.000

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