FMO DATABASE

FMODB ID: LJMR9

Calculation Name: 4LJL-B-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LJL

Chain ID: B

ChEMBL ID:

UniProt ID: O25100

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2693866.485578
FMO2-HF: Nuclear repulsion	2608717.138136
FMO2-HF: Total energy	-85149.347441
FMO2-MP2: Total energy	-85398.852487

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(B:5:MET )

Summations of interaction energy for fragment #1(B:5:MET )

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.
-12.224	-1.752	8.705	-6.338	-12.839	-0.019

Interaction energy analysis for fragmet #1(B:5:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	B	7	SER	0	-0.030	-0.057	2.693	-4.508	-1.581	0.534	-1.630	-1.831	-0.011
4	B	8	HIS	0	-0.038	-0.022	4.779	0.617	0.798	0.000	-0.007	-0.173	0.000
5	B	9	PHE	0	0.005	0.001	7.702	0.221	0.221	0.000	0.000	0.000	0.000
6	B	10	GLN	0	0.036	0.035	9.823	-0.014	-0.014	0.000	0.000	0.000	0.000
7	B	11	TYR	0	-0.069	-0.057	11.253	0.011	0.011	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.004	0.003	15.078	0.028	0.028	0.000	0.000	0.000	0.000
9	B	13	THR	0	-0.027	-0.035	18.322	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	14	LEU	0	-0.039	-0.028	20.845	0.005	0.005	0.000	0.000	0.000	0.000
11	B	15	GLU	-1	-0.942	-0.969	22.499	-0.048	-0.048	0.000	0.000	0.000	0.000
12	B	16	ASN	0	0.006	0.003	26.164	0.006	0.006	0.000	0.000	0.000	0.000
13	B	17	ILE	0	-0.015	-0.006	24.250	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	18	PRO	0	0.022	0.008	24.531	0.006	0.006	0.000	0.000	0.000	0.000
15	B	19	LYS	1	1.084	1.034	27.694	0.028	0.028	0.000	0.000	0.000	0.000
16	B	20	ALA	0	-0.044	-0.001	27.809	0.001	0.001	0.000	0.000	0.000	0.000
17	B	21	PHE	0	-0.011	-0.030	22.412	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	22	ASP	-1	-0.848	-0.930	27.894	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.069	-0.019	29.506	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	LEU	0	-0.093	-0.042	25.159	0.001	0.001	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.905	0.949	29.224	0.027	0.027	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.905	-0.953	26.441	-0.027	-0.027	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.023	0.027	25.668	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	28	PRO	0	-0.015	0.006	21.916	0.001	0.001	0.000	0.000	0.000	0.000
25	B	29	LYS	1	0.969	0.970	23.631	0.042	0.042	0.000	0.000	0.000	0.000
26	B	30	LYS	1	0.938	0.973	20.852	0.081	0.081	0.000	0.000	0.000	0.000
27	B	31	LEU	0	0.001	0.011	19.169	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	32	TYR	0	0.037	0.027	15.702	0.017	0.017	0.000	0.000	0.000	0.000
29	B	33	CYS	0	-0.027	-0.010	16.700	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.060	0.018	12.004	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	35	GLY	0	0.064	0.040	15.352	0.012	0.012	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.849	-0.948	17.288	-0.047	-0.047	0.000	0.000	0.000	0.000
33	B	37	THR	0	0.021	-0.013	20.873	0.003	0.003	0.000	0.000	0.000	0.000
34	B	38	LYS	1	0.954	0.986	22.712	0.047	0.047	0.000	0.000	0.000	0.000
35	B	39	LEU	0	-0.029	0.002	20.612	0.005	0.005	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.015	-0.017	22.388	0.002	0.002	0.000	0.000	0.000	0.000
37	B	41	ASP	-1	-0.914	-0.948	25.609	-0.040	-0.040	0.000	0.000	0.000	0.000
38	B	42	THR	0	-0.131	-0.067	26.669	0.003	0.003	0.000	0.000	0.000	0.000
39	B	43	PRO	0	0.014	0.011	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.037	0.024	29.815	0.000	0.000	0.000	0.000	0.000	0.000
41	B	45	LYS	1	0.835	0.931	25.090	0.039	0.039	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.032	0.005	25.973	0.000	0.000	0.000	0.000	0.000	0.000
43	B	47	ALA	0	0.011	0.011	23.145	0.000	0.000	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.015	0.003	21.921	0.004	0.004	0.000	0.000	0.000	0.000
45	B	49	ILE	0	0.007	0.016	19.830	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.017	-0.019	20.113	0.004	0.004	0.000	0.000	0.000	0.000
47	B	51	THR	0	-0.018	0.007	19.687	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	52	ARG	1	0.962	0.968	13.726	0.105	0.105	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.929	0.953	16.679	0.045	0.045	0.000	0.000	0.000	0.000
50	B	54	PRO	0	-0.018	0.023	18.266	0.001	0.001	0.000	0.000	0.000	0.000
51	B	55	THR	0	0.077	0.041	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	56	PRO	0	0.035	-0.007	23.458	0.001	0.001	0.000	0.000	0.000	0.000
53	B	57	TYR	0	0.003	0.001	24.420	0.002	0.002	0.000	0.000	0.000	0.000
54	B	58	SER	0	0.046	-0.033	24.189	0.001	0.001	0.000	0.000	0.000	0.000
55	B	59	LYS	1	0.921	0.978	17.293	0.013	0.013	0.000	0.000	0.000	0.000
56	B	60	GLN	0	0.032	0.012	22.580	0.002	0.002	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.025	0.008	25.206	0.002	0.002	0.000	0.000	0.000	0.000
58	B	62	THR	0	-0.029	-0.022	21.098	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	63	ILE	0	-0.035	-0.011	20.760	0.001	0.001	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.051	-0.017	23.257	0.001	0.001	0.000	0.000	0.000	0.000
61	B	65	LEU	0	0.010	0.001	26.256	0.000	0.000	0.000	0.000	0.000	0.000
62	B	66	ALA	0	0.012	0.015	22.152	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.969	0.987	24.203	0.006	0.006	0.000	0.000	0.000	0.000
64	B	68	GLU	-1	-0.906	-0.970	25.095	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	69	LEU	0	-0.002	-0.002	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	70	ALA	0	-0.006	0.015	23.965	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.822	0.927	25.972	0.010	0.010	0.000	0.000	0.000	0.000
68	B	72	ASN	0	-0.045	-0.037	28.299	0.000	0.000	0.000	0.000	0.000	0.000
69	B	73	GLY	0	0.038	0.014	29.457	0.000	0.000	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.013	0.010	27.755	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	75	VAL	0	-0.025	-0.016	22.659	0.001	0.001	0.000	0.000	0.000	0.000
72	B	76	ILE	0	-0.003	0.006	20.226	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	VAL	0	0.009	0.021	20.332	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	78	SER	0	-0.015	-0.030	17.308	0.003	0.003	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.028	0.023	15.276	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	80	GLY	0	0.100	0.058	12.088	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	81	ALA	0	-0.051	-0.027	11.302	0.047	0.047	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.009	-0.016	9.398	0.024	0.024	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.006	0.011	12.950	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.030	0.004	16.125	0.011	0.011	0.000	0.000	0.000	0.000
81	B	85	ASP	-1	-0.825	-0.912	15.576	-0.044	-0.044	0.000	0.000	0.000	0.000
82	B	86	ILE	0	-0.030	-0.015	11.054	0.003	0.003	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.014	0.001	14.464	0.006	0.006	0.000	0.000	0.000	0.000
84	B	88	ALA	0	0.021	0.010	17.041	0.000	0.000	0.000	0.000	0.000	0.000
85	B	89	GLN	0	-0.014	-0.042	15.148	0.001	0.001	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.917	-0.960	14.526	0.070	0.070	0.000	0.000	0.000	0.000
87	B	91	ASN	0	-0.079	-0.062	16.324	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	92	ALA	0	0.009	0.013	19.453	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	93	LEU	0	-0.044	0.031	14.743	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.006	-0.021	18.996	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	95	LYS	1	0.957	0.977	20.078	0.015	0.015	0.000	0.000	0.000	0.000
92	B	96	THR	0	-0.012	-0.024	16.929	0.002	0.002	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.028	0.011	18.357	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	98	MET	0	-0.050	-0.016	9.571	0.022	0.022	0.000	0.000	0.000	0.000
95	B	99	LEU	0	0.004	-0.001	15.635	-0.025	-0.025	0.000	0.000	0.000	0.000
96	B	100	SER	0	0.031	-0.001	10.307	0.002	0.002	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.048	-0.016	9.976	0.028	0.028	0.000	0.000	0.000	0.000
98	B	102	CYS	0	-0.020	-0.007	7.383	-0.021	-0.021	0.000	0.000	0.000	0.000
99	B	103	SER	0	0.008	0.014	9.023	0.088	0.088	0.000	0.000	0.000	0.000
100	B	104	LEU	0	0.035	0.016	8.347	-0.270	-0.270	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.720	-0.781	8.389	-0.652	-0.652	0.000	0.000	0.000	0.000
102	B	106	PHE	0	-0.040	-0.014	3.650	-0.879	-0.261	0.004	-0.163	-0.459	0.000
103	B	107	ILE	0	-0.006	0.010	2.293	-0.579	1.644	1.784	-1.083	-2.924	0.001
104	B	108	TYR	0	-0.038	-0.003	3.282	-1.945	-0.888	0.054	-0.568	-0.543	-0.004
105	B	109	PRO	0	-0.010	-0.024	5.853	0.120	0.120	0.000	0.000	0.000	0.000
106	B	110	THR	0	0.108	0.021	2.261	-1.342	-0.258	3.240	-1.205	-3.119	0.000
107	B	111	ASN	0	-0.016	-0.018	3.465	-0.752	0.116	0.073	-0.252	-0.688	-0.003
108	B	112	ASN	0	-0.011	0.004	5.526	-0.138	-0.138	0.000	0.000	0.000	0.000
109	B	113	HIS	0	-0.016	-0.012	2.734	-2.332	-1.155	3.015	-1.342	-2.850	-0.002
110	B	114	LYS	1	0.952	0.987	4.935	-0.600	-0.487	0.001	-0.073	-0.042	0.000
111	B	115	VAL	0	0.113	0.057	7.785	-0.076	-0.076	0.000	0.000	0.000	0.000
112	B	116	ILE	0	-0.005	-0.012	7.164	-0.105	-0.105	0.000	0.000	0.000	0.000
113	B	117	GLN	0	-0.017	-0.018	5.590	0.394	0.533	0.000	-0.005	-0.134	0.000
114	B	118	GLU	-1	-0.899	-0.944	9.209	0.004	0.004	0.000	0.000	0.000	0.000
115	B	119	ILE	0	-0.044	-0.024	12.069	-0.055	-0.055	0.000	0.000	0.000	0.000
116	B	120	ALA	0	-0.041	-0.011	10.868	-0.041	-0.041	0.000	0.000	0.000	0.000
117	B	121	GLN	0	-0.061	-0.023	12.311	-0.016	-0.016	0.000	0.000	0.000	0.000
118	B	122	ASN	0	-0.004	-0.011	15.036	-0.024	-0.024	0.000	0.000	0.000	0.000
119	B	123	GLY	0	0.018	0.026	16.443	0.000	0.000	0.000	0.000	0.000	0.000
120	B	124	LEU	0	-0.032	-0.002	17.109	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	125	ILE	0	-0.021	0.000	11.069	0.002	0.002	0.000	0.000	0.000	0.000
122	B	126	LEU	0	0.012	0.005	14.967	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.009	-0.022	12.425	0.001	0.001	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.755	-0.861	15.197	-0.069	-0.069	0.000	0.000	0.000	0.000
125	B	129	TYR	0	-0.063	-0.032	12.557	0.033	0.033	0.000	0.000	0.000	0.000
126	B	130	GLU	-1	-0.924	-0.964	13.473	-0.135	-0.135	0.000	0.000	0.000	0.000
127	B	131	LYS	1	0.931	0.960	11.210	-0.022	-0.022	0.000	0.000	0.000	0.000
128	B	132	ASP	-1	-0.911	-0.958	9.107	0.193	0.193	0.000	0.000	0.000	0.000
129	B	133	PHE	0	-0.062	-0.030	9.665	0.114	0.114	0.000	0.000	0.000	0.000
130	B	134	MET	0	0.037	0.005	4.314	-0.182	-0.097	0.000	-0.010	-0.076	0.000
131	B	135	PRO	0	-0.035	-0.003	6.984	0.059	0.059	0.000	0.000	0.000	0.000
132	B	136	ILE	0	0.064	0.022	10.012	0.072	0.072	0.000	0.000	0.000	0.000
133	B	137	LYS	1	0.960	0.976	13.287	0.011	0.011	0.000	0.000	0.000	0.000
134	B	138	GLY	0	0.018	-0.010	16.528	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	139	SER	0	0.034	0.022	12.374	0.017	0.017	0.000	0.000	0.000	0.000
136	B	140	PHE	0	-0.015	-0.007	10.903	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	141	LEU	0	-0.060	-0.032	15.612	0.010	0.010	0.000	0.000	0.000	0.000
138	B	142	ALA	0	0.033	0.023	17.982	0.006	0.006	0.000	0.000	0.000	0.000
139	B	143	ARG	1	0.901	0.952	13.440	0.142	0.142	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.014	-0.014	17.905	0.001	0.001	0.000	0.000	0.000	0.000
141	B	145	ARG	1	0.737	0.830	20.186	0.079	0.079	0.000	0.000	0.000	0.000
142	B	146	LEU	0	-0.017	0.004	18.704	0.006	0.006	0.000	0.000	0.000	0.000
143	B	147	VAL	0	0.025	0.014	18.685	0.005	0.005	0.000	0.000	0.000	0.000
144	B	148	ILE	0	-0.042	-0.014	21.458	0.007	0.007	0.000	0.000	0.000	0.000
145	B	149	ALA	0	-0.004	-0.007	25.008	0.004	0.004	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.029	-0.010	22.137	0.003	0.003	0.000	0.000	0.000	0.000
147	B	151	SER	0	-0.023	-0.019	24.241	0.003	0.003	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.803	-0.883	26.723	-0.029	-0.029	0.000	0.000	0.000	0.000
149	B	153	VAL	0	-0.007	-0.008	29.159	0.002	0.002	0.000	0.000	0.000	0.000
150	B	154	VAL	0	-0.034	-0.013	25.647	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	155	ILE	0	0.012	0.007	26.403	0.002	0.002	0.000	0.000	0.000	0.000
152	B	156	ILE	0	-0.035	-0.033	24.886	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	157	PRO	0	-0.007	0.003	23.680	0.001	0.001	0.000	0.000	0.000	0.000
154	B	158	GLN	0	0.151	0.108	24.365	0.002	0.002	0.000	0.000	0.000	0.000
155	B	159	ALA	0	-0.078	-0.051	24.410	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	160	ASP	-1	-0.854	-0.895	24.972	-0.027	-0.027	0.000	0.000	0.000	0.000
157	B	161	LEU	0	0.078	0.026	26.799	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	162	LYS	1	0.893	0.942	26.766	0.015	0.015	0.000	0.000	0.000	0.000
159	B	163	SER	0	0.042	0.030	22.627	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	164	GLY	0	0.026	-0.007	20.630	0.001	0.001	0.000	0.000	0.000	0.000
161	B	165	SER	0	0.069	0.031	21.686	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	166	MET	0	0.031	0.056	23.480	0.001	0.001	0.000	0.000	0.000	0.000
163	B	167	SER	0	-0.094	-0.054	23.397	0.002	0.002	0.000	0.000	0.000	0.000
164	B	168	SER	0	0.003	-0.010	22.433	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	169	ALA	0	0.079	0.043	25.044	0.001	0.001	0.000	0.000	0.000	0.000
166	B	170	ARG	1	0.936	0.970	27.160	0.028	0.028	0.000	0.000	0.000	0.000
167	B	171	LEU	0	-0.051	-0.015	24.679	0.001	0.001	0.000	0.000	0.000	0.000
168	B	172	ALA	0	0.053	0.023	28.413	0.001	0.001	0.000	0.000	0.000	0.000
169	B	173	GLN	0	0.002	0.010	29.806	0.003	0.003	0.000	0.000	0.000	0.000
170	B	174	LYS	1	0.896	0.961	30.276	0.028	0.028	0.000	0.000	0.000	0.000
171	B	175	TYR	0	-0.045	-0.036	28.322	0.001	0.001	0.000	0.000	0.000	0.000
172	B	176	GLN	0	-0.005	0.002	32.662	0.000	0.000	0.000	0.000	0.000	0.000
173	B	177	LYS	1	0.859	0.941	29.105	0.034	0.034	0.000	0.000	0.000	0.000
174	B	178	PRO	0	0.009	0.008	32.215	0.000	0.000	0.000	0.000	0.000	0.000
175	B	179	LEU	0	0.016	0.008	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	180	PHE	0	0.003	0.003	30.565	0.002	0.002	0.000	0.000	0.000	0.000
177	B	181	VAL	0	0.006	0.004	29.800	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	182	LEU	0	-0.018	0.000	27.302	0.001	0.001	0.000	0.000	0.000	0.000
179	B	183	PRO	0	0.023	0.020	31.158	0.000	0.000	0.000	0.000	0.000	0.000
180	B	184	GLN	0	-0.027	-0.023	27.784	0.000	0.000	0.000	0.000	0.000	0.000
181	B	185	ARG	1	0.987	0.996	32.802	0.016	0.016	0.000	0.000	0.000	0.000
182	B	186	LEU	0	0.069	0.020	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	187	ASN	0	-0.025	-0.014	33.224	0.000	0.000	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.949	-0.959	29.421	-0.020	-0.020	0.000	0.000	0.000	0.000
185	B	189	SER	0	-0.030	-0.057	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	190	ASP	-1	-0.853	-0.928	29.468	-0.017	-0.017	0.000	0.000	0.000	0.000
187	B	191	GLY	0	-0.034	-0.031	28.805	0.001	0.001	0.000	0.000	0.000	0.000
188	B	192	THR	0	0.054	0.031	28.224	0.000	0.000	0.000	0.000	0.000	0.000
189	B	193	ASN	0	0.005	0.000	30.854	0.001	0.001	0.000	0.000	0.000	0.000
190	B	194	GLU	-1	-0.880	-0.923	33.204	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	195	LEU	0	-0.077	-0.047	29.788	0.000	0.000	0.000	0.000	0.000	0.000
192	B	196	LEU	0	-0.034	-0.020	34.318	0.001	0.001	0.000	0.000	0.000	0.000
193	B	197	GLU	-1	-0.962	-0.964	36.779	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	198	LYS	1	0.873	0.934	36.196	0.015	0.015	0.000	0.000	0.000	0.000
195	B	199	GLY	0	0.019	0.018	39.272	0.000	0.000	0.000	0.000	0.000	0.000
196	B	200	GLN	0	-0.062	-0.035	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	201	ALA	0	-0.025	-0.017	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	202	GLN	0	0.023	0.020	34.949	0.002	0.002	0.000	0.000	0.000	0.000
199	B	203	GLY	0	0.022	0.016	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	204	ILE	0	-0.030	-0.021	30.657	0.000	0.000	0.000	0.000	0.000	0.000
201	B	205	PHE	0	0.022	-0.007	34.530	0.000	0.000	0.000	0.000	0.000	0.000
202	B	206	ASN	0	-0.005	-0.005	36.789	0.000	0.000	0.000	0.000	0.000	0.000
203	B	207	ILE	0	0.044	0.026	30.403	0.000	0.000	0.000	0.000	0.000	0.000
204	B	208	GLN	0	0.051	0.021	33.893	0.000	0.000	0.000	0.000	0.000	0.000
205	B	209	ASN	0	0.025	0.007	35.801	0.000	0.000	0.000	0.000	0.000	0.000
206	B	210	PHE	0	0.015	0.014	30.717	0.000	0.000	0.000	0.000	0.000	0.000
207	B	211	ILE	0	0.033	0.012	30.800	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	212	ASN	0	0.048	0.012	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	213	THR	0	-0.048	-0.029	37.286	0.000	0.000	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.014	0.023	31.430	0.000	0.000	0.000	0.000	0.000	0.000
211	B	215	LEU	0	-0.013	-0.019	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	216	LYS	1	0.909	0.961	35.880	0.013	0.013	0.000	0.000	0.000	0.000
213	B	217	ASP	-1	-0.921	-0.936	37.501	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	218	TYR	0	-0.079	-0.039	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	219	HIS	0	-0.041	-0.019	36.951	0.000	0.000	0.000	0.000	0.000	0.000
216	B	220	LEU	0	-0.038	-0.001	32.492	0.000	0.000	0.000	0.000	0.000	0.000
217	B	221	LYS	1	0.908	0.947	37.035	0.015	0.015	0.000	0.000	0.000	0.000
218	B	222	GLU	-1	-0.904	-0.963	36.614	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	223	MET	0	-0.097	-0.048	33.733	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1	NME	0	0.023	0.027	37.415	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:MET )