FMO DATABASE

FMODB ID: K9QV3

Calculation Name: 2FBO-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBO

Chain ID: J

ChEMBL ID:

UniProt ID: Q8I9N0

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	OptH
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	247
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3112159.852878
FMO2-HF: Nuclear repulsion	3015981.749161
FMO2-HF: Total energy	-96178.103717
FMO2-MP2: Total energy	-96458.2027

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(J:3:SER)

Summations of interaction energy for fragment #1(J:3: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.
-20.829	-13.781	11.158	-7.489	-10.717	-0.035

Interaction energy analysis for fragmet #1(J:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.022

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	J	5	MET	0	-0.017	0.019	3.797	-0.922	0.687	-0.027	-0.736	-0.845	0.001
4	J	6	THR	0	-0.045	-0.015	6.436	0.720	0.720	0.000	0.000	0.000	0.000
5	J	7	VAL	0	0.016	0.001	9.716	-0.043	-0.043	0.000	0.000	0.000	0.000
6	J	8	ARG	1	0.799	0.891	12.858	0.239	0.239	0.000	0.000	0.000	0.000
7	J	9	THR	0	0.053	0.016	16.012	-0.045	-0.045	0.000	0.000	0.000	0.000
8	J	10	THR	0	-0.043	-0.059	19.642	0.025	0.025	0.000	0.000	0.000	0.000
9	J	11	HIS	0	0.018	0.044	22.456	0.016	0.016	0.000	0.000	0.000	0.000
10	J	12	THR	0	0.027	0.020	24.147	-0.024	-0.024	0.000	0.000	0.000	0.000
11	J	13	GLU	-1	-0.854	-0.950	25.978	-0.140	-0.140	0.000	0.000	0.000	0.000
12	J	14	VAL	0	-0.031	-0.006	27.264	0.008	0.008	0.000	0.000	0.000	0.000
13	J	15	GLU	-1	-0.873	-0.904	30.092	-0.117	-0.117	0.000	0.000	0.000	0.000
14	J	16	VAL	0	-0.024	-0.017	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
15	J	17	HIS	0	0.027	0.019	35.336	0.003	0.003	0.000	0.000	0.000	0.000
16	J	18	ALA	0	0.042	0.015	37.864	-0.008	-0.008	0.000	0.000	0.000	0.000
17	J	19	GLY	0	-0.041	-0.026	38.424	0.007	0.007	0.000	0.000	0.000	0.000
18	J	20	GLY	0	-0.024	-0.009	37.277	-0.001	-0.001	0.000	0.000	0.000	0.000
19	J	21	THR	0	-0.035	-0.030	31.579	-0.011	-0.011	0.000	0.000	0.000	0.000
20	J	22	VAL	0	-0.012	0.005	29.188	0.010	0.010	0.000	0.000	0.000	0.000
21	J	23	GLU	-1	-0.933	-0.985	26.202	-0.263	-0.263	0.000	0.000	0.000	0.000
22	J	24	LEU	0	-0.025	-0.002	23.777	0.019	0.019	0.000	0.000	0.000	0.000
23	J	25	PRO	0	-0.002	-0.016	22.158	-0.041	-0.041	0.000	0.000	0.000	0.000
24	J	26	CYS	0	-0.045	0.004	16.497	-0.068	-0.068	0.000	0.000	0.000	0.000
25	J	27	SER	0	-0.044	-0.002	15.551	0.012	0.012	0.000	0.000	0.000	0.000
26	J	28	TYR	0	0.040	0.009	8.489	0.084	0.084	0.000	0.000	0.000	0.000
27	J	29	GLN	0	-0.029	-0.014	8.615	0.155	0.155	0.000	0.000	0.000	0.000
28	J	30	LEU	0	0.035	0.013	2.828	-0.536	-0.139	0.159	-0.117	-0.440	-0.001
29	J	31	ALA	0	-0.017	-0.002	3.518	0.065	0.426	0.008	-0.102	-0.267	0.000
30	J	32	ASN	0	-0.046	-0.045	2.514	-7.380	-4.874	5.328	-3.233	-4.601	-0.015
31	J	33	ASP	-1	-0.775	-0.878	1.970	-11.996	-10.916	4.947	-2.692	-3.334	-0.015
32	J	34	THR	0	0.005	0.014	3.431	1.166	1.444	0.014	-0.122	-0.170	-0.001
33	J	35	GLN	0	-0.032	-0.003	6.459	0.823	0.823	0.000	0.000	0.000	0.000
34	J	36	PRO	0	-0.020	-0.012	8.022	-0.416	-0.416	0.000	0.000	0.000	0.000
35	J	37	PRO	0	-0.009	0.012	7.894	0.010	0.010	0.000	0.000	0.000	0.000
36	J	38	VAL	0	-0.014	-0.021	9.742	0.299	0.299	0.000	0.000	0.000	0.000
37	J	39	ILE	0	-0.012	-0.004	12.729	-0.044	-0.044	0.000	0.000	0.000	0.000
38	J	40	SER	0	-0.040	-0.040	14.844	0.104	0.104	0.000	0.000	0.000	0.000
39	J	41	TRP	0	0.008	0.006	17.430	0.001	0.001	0.000	0.000	0.000	0.000
40	J	42	LEU	0	-0.020	-0.012	18.575	0.022	0.022	0.000	0.000	0.000	0.000
41	J	43	LYS	1	0.898	0.952	22.298	0.236	0.236	0.000	0.000	0.000	0.000
42	J	44	GLY	0	0.054	0.015	25.653	0.005	0.005	0.000	0.000	0.000	0.000
43	J	45	ALA	0	0.035	0.019	25.768	-0.004	-0.004	0.000	0.000	0.000	0.000
44	J	46	SER	0	-0.047	-0.045	22.182	0.017	0.017	0.000	0.000	0.000	0.000
45	J	47	PRO	0	0.010	0.011	17.989	0.007	0.007	0.000	0.000	0.000	0.000
46	J	48	ASP	-1	-0.843	-0.902	20.214	-0.349	-0.349	0.000	0.000	0.000	0.000
47	J	49	ARG	1	0.873	0.952	21.597	0.260	0.260	0.000	0.000	0.000	0.000
48	J	50	SER	0	-0.025	-0.011	22.549	0.014	0.014	0.000	0.000	0.000	0.000
49	J	51	THR	0	-0.007	0.008	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
50	J	52	LYS	1	0.926	0.959	22.245	0.396	0.396	0.000	0.000	0.000	0.000
51	J	53	VAL	0	0.004	0.022	23.463	0.027	0.027	0.000	0.000	0.000	0.000
52	J	54	PHE	0	0.018	-0.024	18.929	0.029	0.029	0.000	0.000	0.000	0.000
53	J	55	LYS	1	0.840	0.920	17.813	0.602	0.602	0.000	0.000	0.000	0.000
54	J	56	GLY	0	0.014	0.007	17.547	0.066	0.066	0.000	0.000	0.000	0.000
55	J	57	ASN	0	-0.020	-0.016	14.141	-0.074	-0.074	0.000	0.000	0.000	0.000
56	J	58	TYR	0	0.008	-0.026	13.600	0.084	0.084	0.000	0.000	0.000	0.000
57	J	59	ASN	0	-0.039	-0.019	15.300	-0.142	-0.142	0.000	0.000	0.000	0.000
58	J	60	TRP	0	-0.001	-0.004	11.429	0.062	0.062	0.000	0.000	0.000	0.000
59	J	61	GLN	0	0.000	0.020	14.535	0.062	0.062	0.000	0.000	0.000	0.000
60	J	62	GLY	0	0.047	-0.006	15.215	0.070	0.070	0.000	0.000	0.000	0.000
61	J	63	DGL	-1	-0.948	-0.970	11.147	-0.439	-0.439	0.000	0.000	0.000	0.000
62	J	64	GLY	0	-0.040	-0.012	13.612	0.087	0.087	0.000	0.000	0.000	0.000
63	J	65	LEU	0	-0.089	-0.039	15.342	0.039	0.039	0.000	0.000	0.000	0.000
64	J	66	GLY	0	0.018	0.012	14.687	-0.089	-0.089	0.000	0.000	0.000	0.000
65	J	67	PHE	0	-0.001	-0.007	10.236	0.062	0.062	0.000	0.000	0.000	0.000
66	J	68	VAL	0	0.021	0.016	16.141	0.064	0.064	0.000	0.000	0.000	0.000
67	J	69	GLU	-1	-0.734	-0.840	19.646	-0.577	-0.577	0.000	0.000	0.000	0.000
68	J	70	SER	0	-0.019	-0.011	21.011	0.003	0.003	0.000	0.000	0.000	0.000
69	J	71	ASP	-1	-0.908	-0.919	20.323	-0.474	-0.474	0.000	0.000	0.000	0.000
70	J	72	SER	0	-0.028	-0.049	19.096	-0.065	-0.065	0.000	0.000	0.000	0.000
71	J	73	TYR	0	-0.059	-0.032	18.744	0.047	0.047	0.000	0.000	0.000	0.000
72	J	74	LYS	1	0.809	0.875	19.723	0.438	0.438	0.000	0.000	0.000	0.000
73	J	75	GLU	-1	-0.884	-0.907	22.130	-0.357	-0.357	0.000	0.000	0.000	0.000
74	J	76	SER	0	-0.006	0.015	23.689	-0.012	-0.012	0.000	0.000	0.000	0.000
75	J	77	PHE	0	-0.006	-0.027	22.764	0.015	0.015	0.000	0.000	0.000	0.000
76	J	78	GLY	0	0.038	0.010	27.881	0.007	0.007	0.000	0.000	0.000	0.000
77	J	79	ASP	-1	-0.881	-0.930	31.118	-0.205	-0.205	0.000	0.000	0.000	0.000
78	J	80	PHE	0	-0.019	-0.017	28.380	0.007	0.007	0.000	0.000	0.000	0.000
79	J	81	LEU	0	-0.010	-0.003	29.819	-0.010	-0.010	0.000	0.000	0.000	0.000
80	J	82	GLY	0	-0.024	-0.011	30.196	0.018	0.018	0.000	0.000	0.000	0.000
81	J	83	ARG	1	0.744	0.852	30.975	0.223	0.223	0.000	0.000	0.000	0.000
82	J	84	ALA	0	0.021	0.028	25.909	0.000	0.000	0.000	0.000	0.000	0.000
83	J	85	SER	0	-0.074	-0.040	24.921	-0.001	-0.001	0.000	0.000	0.000	0.000
84	J	86	VAL	0	0.074	0.055	18.896	0.009	0.009	0.000	0.000	0.000	0.000
85	J	87	ALA	0	-0.011	-0.011	22.156	-0.014	-0.014	0.000	0.000	0.000	0.000
86	J	88	ASN	0	0.036	0.008	18.361	-0.033	-0.033	0.000	0.000	0.000	0.000
87	J	89	LEU	0	0.027	0.011	15.628	-0.009	-0.009	0.000	0.000	0.000	0.000
88	J	90	ALA	0	0.029	0.019	13.763	-0.118	-0.118	0.000	0.000	0.000	0.000
89	J	91	ALA	0	-0.072	-0.036	14.292	-0.019	-0.019	0.000	0.000	0.000	0.000
90	J	92	PRO	0	-0.003	0.003	14.737	0.079	0.079	0.000	0.000	0.000	0.000
91	J	93	THR	0	0.042	0.011	17.740	0.002	0.002	0.000	0.000	0.000	0.000
92	J	94	LEU	0	-0.028	0.000	20.945	-0.003	-0.003	0.000	0.000	0.000	0.000
93	J	95	ARG	1	0.959	0.988	23.265	0.288	0.288	0.000	0.000	0.000	0.000
94	J	96	LEU	0	-0.013	-0.009	26.879	-0.013	-0.013	0.000	0.000	0.000	0.000
95	J	97	THR	0	0.008	-0.012	29.453	0.012	0.012	0.000	0.000	0.000	0.000
96	J	98	HIS	0	0.010	-0.002	32.944	-0.008	-0.008	0.000	0.000	0.000	0.000
97	J	99	VAL	0	0.027	0.032	32.764	0.000	0.000	0.000	0.000	0.000	0.000
98	J	100	HIS	0	-0.035	-0.022	35.311	0.020	0.020	0.000	0.000	0.000	0.000
99	J	101	PRO	0	0.047	0.006	36.032	-0.007	-0.007	0.000	0.000	0.000	0.000
100	J	102	GLN	0	-0.007	-0.008	35.944	0.005	0.005	0.000	0.000	0.000	0.000
101	J	103	ASP	-1	-0.754	-0.832	31.974	-0.216	-0.216	0.000	0.000	0.000	0.000
102	J	104	GLY	0	0.002	0.020	31.377	-0.013	-0.013	0.000	0.000	0.000	0.000
103	J	105	GLY	0	-0.019	-0.023	30.622	0.001	0.001	0.000	0.000	0.000	0.000
104	J	106	ARG	1	0.761	0.874	24.939	0.209	0.209	0.000	0.000	0.000	0.000
105	J	107	TYR	0	-0.053	-0.054	23.754	-0.020	-0.020	0.000	0.000	0.000	0.000
106	J	108	TRP	0	-0.054	-0.038	19.124	-0.011	-0.011	0.000	0.000	0.000	0.000
107	J	110	GLN	0	0.018	-0.020	13.707	0.052	0.052	0.000	0.000	0.000	0.000
108	J	111	VAL	0	0.007	0.005	9.623	0.021	0.021	0.000	0.000	0.000	0.000
109	J	112	ALA	0	-0.001	-0.009	9.008	-0.159	-0.159	0.000	0.000	0.000	0.000
110	J	113	GLN	0	-0.035	-0.042	2.551	-0.219	0.469	0.730	-0.474	-0.945	-0.004
111	J	114	TRP	0	0.039	0.026	7.285	0.486	0.486	0.000	0.000	0.000	0.000
112	J	115	SER	0	-0.046	-0.030	9.042	-0.068	-0.068	0.000	0.000	0.000	0.000
113	J	116	ILE	0	-0.051	0.018	7.252	-0.084	-0.084	0.000	0.000	0.000	0.000
114	J	117	ARG	1	0.981	0.983	7.825	0.929	0.929	0.000	0.000	0.000	0.000
115	J	118	THR	0	-0.014	-0.022	5.065	0.302	0.302	0.000	0.000	0.000	0.000
116	J	119	GLU	-1	-0.741	-0.842	8.012	-0.705	-0.705	0.000	0.000	0.000	0.000
117	J	120	PHE	0	-0.029	-0.018	4.701	0.011	0.140	-0.001	-0.013	-0.115	0.000
118	J	121	GLY	0	0.036	0.011	5.082	-0.952	-0.952	0.000	0.000	0.000	0.000
119	J	122	LEU	0	-0.035	-0.009	5.879	0.110	0.110	0.000	0.000	0.000	0.000
120	J	123	ASP	-1	-0.785	-0.878	9.356	-0.504	-0.504	0.000	0.000	0.000	0.000
121	J	124	ALA	0	-0.006	-0.027	11.622	-0.046	-0.046	0.000	0.000	0.000	0.000
122	J	125	LYS	1	0.897	0.967	14.916	0.451	0.451	0.000	0.000	0.000	0.000
123	J	126	SER	0	-0.015	-0.019	18.159	-0.023	-0.023	0.000	0.000	0.000	0.000
124	J	127	VAL	0	-0.005	0.004	21.689	0.020	0.020	0.000	0.000	0.000	0.000
125	J	128	VAL	0	-0.015	-0.006	24.333	-0.008	-0.008	0.000	0.000	0.000	0.000
126	J	129	LEU	0	-0.017	0.010	27.993	0.007	0.007	0.000	0.000	0.000	0.000
127	J	130	LYS	1	0.929	0.944	29.955	0.126	0.126	0.000	0.000	0.000	0.000
128	J	131	VAL	0	0.032	0.018	33.539	0.001	0.001	0.000	0.000	0.000	0.000
129	J	132	THR	0	-0.026	-0.060	36.303	0.005	0.005	0.000	0.000	0.000	0.000
130	J	133	GLY	0	-0.042	-0.026	39.187	0.001	0.001	0.000	0.000	0.000	0.000
131	J	134	HIS	0	-0.067	-0.031	38.898	0.005	0.005	0.000	0.000	0.000	0.000
132	J	135	THR	0	-0.031	0.002	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
133	J	136	PRO	0	0.018	0.013	36.294	0.005	0.005	0.000	0.000	0.000	0.000
134	J	137	SER	0	-0.013	-0.009	34.948	-0.006	-0.006	0.000	0.000	0.000	0.000
135	J	138	ASN	0	-0.044	-0.013	34.153	0.004	0.004	0.000	0.000	0.000	0.000
136	J	139	ASN	0	0.020	0.009	30.979	0.006	0.006	0.000	0.000	0.000	0.000
137	J	140	VAL	0	0.004	0.021	28.094	0.001	0.001	0.000	0.000	0.000	0.000
138	J	141	HIS	0	0.011	0.005	22.983	-0.004	-0.004	0.000	0.000	0.000	0.000
139	J	142	VAL	0	-0.031	-0.026	21.873	0.029	0.029	0.000	0.000	0.000	0.000
140	J	143	SER	0	-0.020	-0.009	20.688	-0.033	-0.033	0.000	0.000	0.000	0.000
141	J	144	THR	0	-0.018	-0.012	17.119	0.019	0.019	0.000	0.000	0.000	0.000
142	J	145	ALA	0	0.009	0.015	17.085	-0.012	-0.012	0.000	0.000	0.000	0.000
143	J	146	GLU	-1	-0.762	-0.852	12.046	-0.056	-0.056	0.000	0.000	0.000	0.000
144	J	147	VAL	0	-0.041	-0.024	10.256	0.021	0.021	0.000	0.000	0.000	0.000
145	J	148	VAL	0	-0.022	0.005	12.854	-0.013	-0.013	0.000	0.000	0.000	0.000
146	J	149	GLN	0	-0.011	-0.021	13.902	0.121	0.121	0.000	0.000	0.000	0.000
147	J	150	VAL	0	-0.034	-0.005	15.533	-0.079	-0.079	0.000	0.000	0.000	0.000
148	J	151	ASP	-1	-0.886	-0.922	17.363	0.614	0.614	0.000	0.000	0.000	0.000
149	J	152	GLU	-1	-0.810	-0.930	18.686	0.356	0.356	0.000	0.000	0.000	0.000
150	J	153	GLY	0	-0.070	-0.026	19.978	-0.015	-0.015	0.000	0.000	0.000	0.000
151	J	154	ASN	0	-0.025	-0.005	22.202	-0.050	-0.050	0.000	0.000	0.000	0.000
152	J	155	ASP	-1	-0.853	-0.929	22.691	0.195	0.195	0.000	0.000	0.000	0.000
153	J	156	ILE	0	-0.023	-0.006	18.508	0.012	0.012	0.000	0.000	0.000	0.000
154	J	157	THR	0	-0.041	-0.021	22.494	-0.037	-0.037	0.000	0.000	0.000	0.000
155	J	158	MET	0	0.002	0.016	18.571	0.018	0.018	0.000	0.000	0.000	0.000
156	J	159	THR	0	-0.005	-0.018	21.590	-0.030	-0.030	0.000	0.000	0.000	0.000
157	J	160	CYS	0	-0.028	0.009	18.322	0.022	0.022	0.000	0.000	0.000	0.000
158	J	161	PRO	0	-0.018	-0.007	22.596	-0.009	-0.009	0.000	0.000	0.000	0.000
159	J	162	CYS	0	-0.050	-0.030	24.855	-0.018	-0.018	0.000	0.000	0.000	0.000
160	J	163	THR	0	-0.014	-0.007	27.426	0.015	0.015	0.000	0.000	0.000	0.000
161	J	164	ASP	-1	-0.828	-0.911	30.318	-0.088	-0.088	0.000	0.000	0.000	0.000
162	J	166	ALA	0	-0.024	-0.014	32.150	0.006	0.006	0.000	0.000	0.000	0.000
163	J	167	ASN	0	-0.038	-0.032	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
164	J	168	ALA	0	0.045	0.035	31.204	-0.004	-0.004	0.000	0.000	0.000	0.000
165	J	169	ASN	0	-0.047	-0.021	30.121	0.020	0.020	0.000	0.000	0.000	0.000
166	J	170	VAL	0	0.003	-0.008	26.712	-0.008	-0.008	0.000	0.000	0.000	0.000
167	J	171	THR	0	-0.033	-0.026	24.624	0.011	0.011	0.000	0.000	0.000	0.000
168	J	172	TRP	0	0.004	-0.003	19.689	-0.015	-0.015	0.000	0.000	0.000	0.000
169	J	173	TYR	0	-0.063	-0.055	19.421	0.001	0.001	0.000	0.000	0.000	0.000
170	J	174	THR	0	0.044	0.023	15.999	0.007	0.007	0.000	0.000	0.000	0.000
171	J	175	GLY	0	0.044	0.057	13.579	-0.012	-0.012	0.000	0.000	0.000	0.000
172	J	176	PRO	0	-0.003	-0.008	13.133	-0.028	-0.028	0.000	0.000	0.000	0.000
173	J	177	THR	0	0.004	-0.009	12.968	-0.093	-0.093	0.000	0.000	0.000	0.000
174	J	178	PHE	0	0.030	-0.010	10.804	-0.013	-0.013	0.000	0.000	0.000	0.000
175	J	179	PHE	0	-0.043	-0.007	15.079	-0.009	-0.009	0.000	0.000	0.000	0.000
176	J	180	GLU	-1	-0.833	-0.894	17.863	-0.330	-0.330	0.000	0.000	0.000	0.000
177	J	181	ASN	0	0.010	0.017	18.586	-0.044	-0.044	0.000	0.000	0.000	0.000
178	J	182	TYR	0	0.046	0.022	12.379	-0.085	-0.085	0.000	0.000	0.000	0.000
179	J	183	GLU	-1	-0.890	-0.922	14.968	-0.635	-0.635	0.000	0.000	0.000	0.000
180	J	184	THR	0	-0.001	-0.010	15.667	-0.075	-0.075	0.000	0.000	0.000	0.000
181	J	185	GLY	0	-0.005	0.004	15.581	-0.047	-0.047	0.000	0.000	0.000	0.000
182	J	186	THR	0	-0.109	-0.086	16.513	0.045	0.045	0.000	0.000	0.000	0.000
183	J	187	TYR	0	0.058	0.017	16.360	-0.021	-0.021	0.000	0.000	0.000	0.000
184	J	188	GLN	0	0.040	0.019	18.400	0.013	0.013	0.000	0.000	0.000	0.000
185	J	189	PRO	0	-0.044	-0.015	20.581	0.016	0.016	0.000	0.000	0.000	0.000
186	J	190	LEU	0	0.005	0.013	19.371	0.013	0.013	0.000	0.000	0.000	0.000
187	J	191	ALA	0	-0.007	-0.019	22.715	0.024	0.024	0.000	0.000	0.000	0.000
188	J	192	ASN	0	0.026	0.020	25.750	-0.027	-0.027	0.000	0.000	0.000	0.000
189	J	193	LYS	1	0.900	0.977	28.663	0.015	0.015	0.000	0.000	0.000	0.000
190	J	194	ASN	0	0.097	0.067	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
191	J	195	GLN	0	-0.019	-0.025	34.357	0.012	0.012	0.000	0.000	0.000	0.000
192	J	196	PHE	0	-0.052	-0.021	37.164	0.003	0.003	0.000	0.000	0.000	0.000
193	J	197	GLY	0	-0.036	-0.008	36.786	0.005	0.005	0.000	0.000	0.000	0.000
194	J	198	ILE	0	-0.049	-0.002	35.014	0.006	0.006	0.000	0.000	0.000	0.000
195	J	199	THR	0	-0.022	-0.037	31.464	-0.003	-0.003	0.000	0.000	0.000	0.000
196	J	200	TRP	0	-0.017	0.002	25.679	0.003	0.003	0.000	0.000	0.000	0.000
197	J	201	PHE	0	0.027	-0.002	26.515	0.000	0.000	0.000	0.000	0.000	0.000
198	J	202	SER	0	0.069	0.046	22.490	0.006	0.006	0.000	0.000	0.000	0.000
199	J	203	SER	0	0.000	-0.020	25.721	0.013	0.013	0.000	0.000	0.000	0.000
200	J	204	GLU	-1	-0.933	-0.951	18.615	0.051	0.051	0.000	0.000	0.000	0.000
201	J	205	ILE	0	0.009	0.000	21.729	0.030	0.030	0.000	0.000	0.000	0.000
202	J	206	ALA	0	-0.026	-0.003	24.426	0.008	0.008	0.000	0.000	0.000	0.000
203	J	207	GLY	0	-0.002	-0.001	28.155	0.006	0.006	0.000	0.000	0.000	0.000
204	J	208	ARG	1	0.712	0.838	20.900	-0.153	-0.153	0.000	0.000	0.000	0.000
205	J	209	DAL	0	0.020	-0.004	26.078	0.015	0.015	0.000	0.000	0.000	0.000
206	J	210	SER	0	0.001	0.007	27.267	-0.009	-0.009	0.000	0.000	0.000	0.000
207	J	211	PHE	0	0.044	0.027	27.184	0.008	0.008	0.000	0.000	0.000	0.000
208	J	212	SER	0	-0.057	-0.008	28.812	0.000	0.000	0.000	0.000	0.000	0.000
209	J	213	GLY	0	0.041	0.013	30.162	-0.002	-0.002	0.000	0.000	0.000	0.000
210	J	214	ALA	0	-0.060	-0.070	32.340	-0.004	-0.004	0.000	0.000	0.000	0.000
211	J	215	ARG	1	0.962	0.970	27.173	0.014	0.014	0.000	0.000	0.000	0.000
212	J	216	ASN	0	0.035	0.022	25.528	-0.014	-0.014	0.000	0.000	0.000	0.000
213	J	217	LEU	0	0.054	0.057	21.736	-0.004	-0.004	0.000	0.000	0.000	0.000
214	J	218	VAL	0	-0.036	-0.029	23.690	0.019	0.019	0.000	0.000	0.000	0.000
215	J	219	ILE	0	0.007	0.017	20.177	-0.020	-0.020	0.000	0.000	0.000	0.000
216	J	220	ARG	1	0.928	0.949	23.554	-0.089	-0.089	0.000	0.000	0.000	0.000
217	J	221	ALA	0	-0.035	-0.018	24.279	-0.008	-0.008	0.000	0.000	0.000	0.000
218	J	222	ALA	0	-0.041	-0.016	18.721	-0.009	-0.009	0.000	0.000	0.000	0.000
219	J	223	LYS	1	0.975	0.988	19.251	-0.160	-0.160	0.000	0.000	0.000	0.000
220	J	224	ILE	0	0.057	0.021	14.976	0.019	0.019	0.000	0.000	0.000	0.000
221	J	225	THR	0	-0.086	-0.056	14.153	0.055	0.055	0.000	0.000	0.000	0.000
222	J	226	ASP	-1	-0.765	-0.862	15.723	0.156	0.156	0.000	0.000	0.000	0.000
223	J	227	ALA	0	-0.083	-0.029	10.786	-0.011	-0.011	0.000	0.000	0.000	0.000
224	J	228	GLY	0	0.037	0.013	9.978	-0.072	-0.072	0.000	0.000	0.000	0.000
225	J	229	ARG	1	0.740	0.870	8.101	1.248	1.248	0.000	0.000	0.000	0.000
226	J	230	VAL	0	0.009	0.003	12.125	-0.019	-0.019	0.000	0.000	0.000	0.000
227	J	231	TRP	0	-0.041	-0.055	13.935	-0.011	-0.011	0.000	0.000	0.000	0.000
228	J	233	GLU	-1	-0.793	-0.901	21.771	-0.219	-0.219	0.000	0.000	0.000	0.000
229	J	234	LEU	0	-0.051	-0.026	24.153	0.028	0.028	0.000	0.000	0.000	0.000
230	J	235	ALA	0	0.028	0.006	27.622	-0.015	-0.015	0.000	0.000	0.000	0.000
231	J	236	THR	0	-0.051	-0.039	30.301	0.014	0.014	0.000	0.000	0.000	0.000
232	J	237	GLY	0	0.028	0.016	33.077	0.009	0.009	0.000	0.000	0.000	0.000
233	J	238	GLN	0	-0.042	-0.030	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
234	J	239	GLY	0	0.026	0.034	32.812	-0.010	-0.010	0.000	0.000	0.000	0.000
235	J	240	GLU	-1	-0.796	-0.882	28.597	-0.227	-0.227	0.000	0.000	0.000	0.000
236	J	241	LEU	0	-0.008	-0.006	28.802	-0.011	-0.011	0.000	0.000	0.000	0.000
237	J	242	ASP	-1	-0.847	-0.907	30.831	-0.121	-0.121	0.000	0.000	0.000	0.000
238	J	243	ALA	0	-0.024	-0.016	27.355	0.013	0.013	0.000	0.000	0.000	0.000
239	J	244	ASP	-1	-0.728	-0.865	23.314	-0.252	-0.252	0.000	0.000	0.000	0.000
240	J	245	ARG	1	0.847	0.918	19.772	0.320	0.320	0.000	0.000	0.000	0.000
241	J	246	SER	0	0.005	0.013	17.854	-0.049	-0.049	0.000	0.000	0.000	0.000
242	J	247	SER	0	-0.026	-0.025	13.538	0.046	0.046	0.000	0.000	0.000	0.000
243	J	248	THR	0	-0.055	-0.054	13.996	0.011	0.011	0.000	0.000	0.000	0.000
244	J	249	ILE	0	-0.036	-0.015	8.298	0.011	0.011	0.000	0.000	0.000	0.000
245	J	250	LEU	0	0.001	-0.006	11.388	0.132	0.132	0.000	0.000	0.000	0.000
246	J	251	LYS	1	0.897	0.939	6.320	-2.999	-2.999	0.000	0.000	0.000	0.000
247	J	252	VAL	0	0.071	0.031	11.898	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:3:SER)