FMO DATABASE

FMODB ID: 17G7Z

Calculation Name: 2X8X-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X8X

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DI03

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2439253.118008
FMO2-HF: Nuclear repulsion	2348957.867367
FMO2-HF: Total energy	-90295.25064
FMO2-MP2: Total energy	-90565.320311

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(X:67:ASP)

Summations of interaction energy for fragment #1(X:67:ASP)

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.
-43.607	-41.725	-0.015	-0.768	-1.1	0.004

Interaction energy analysis for fragmet #1(X:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.954 / q_NPA : -0.983

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	X	69	PRO	0	-0.023	-0.013	3.827	0.421	1.945	-0.013	-0.707	-0.804	0.004
4	X	70	LYS	1	0.835	0.886	3.742	-40.006	-39.817	-0.001	-0.039	-0.151	0.000
5	X	71	VAL	0	0.004	0.000	8.414	-1.646	-1.646	0.000	0.000	0.000	0.000
6	X	72	LEU	0	-0.006	0.001	12.000	0.531	0.531	0.000	0.000	0.000	0.000
7	X	73	ILE	0	-0.036	-0.008	14.097	-0.597	-0.597	0.000	0.000	0.000	0.000
8	X	74	ALA	0	0.026	0.015	16.839	-0.311	-0.311	0.000	0.000	0.000	0.000
9	X	75	GLU	-1	-0.867	-0.934	20.611	11.336	11.336	0.000	0.000	0.000	0.000
10	X	76	VAL	0	0.006	-0.006	18.574	0.661	0.661	0.000	0.000	0.000	0.000
11	X	77	VAL	0	-0.014	0.001	21.274	-0.519	-0.519	0.000	0.000	0.000	0.000
12	X	78	VAL	0	0.004	0.003	22.930	0.641	0.641	0.000	0.000	0.000	0.000
13	X	79	GLU	-1	-0.886	-0.948	24.951	10.830	10.830	0.000	0.000	0.000	0.000
14	X	80	GLY	0	0.027	0.008	26.993	0.260	0.260	0.000	0.000	0.000	0.000
15	X	81	ALA	0	-0.038	-0.016	28.024	-0.119	-0.119	0.000	0.000	0.000	0.000
16	X	82	THR	0	-0.021	-0.030	30.089	-0.101	-0.101	0.000	0.000	0.000	0.000
17	X	83	PRO	0	0.038	0.003	31.851	0.267	0.267	0.000	0.000	0.000	0.000
18	X	84	GLU	-1	-0.828	-0.907	31.950	9.156	9.156	0.000	0.000	0.000	0.000
19	X	85	LEU	0	-0.033	-0.014	29.202	0.264	0.264	0.000	0.000	0.000	0.000
20	X	86	GLU	-1	-0.861	-0.916	27.336	11.152	11.152	0.000	0.000	0.000	0.000
21	X	87	GLN	0	-0.009	-0.013	26.685	0.238	0.238	0.000	0.000	0.000	0.000
22	X	88	LEU	0	-0.003	0.005	25.691	0.423	0.423	0.000	0.000	0.000	0.000
23	X	89	VAL	0	0.024	0.008	22.144	0.554	0.554	0.000	0.000	0.000	0.000
24	X	90	TYR	0	-0.037	-0.030	21.774	0.940	0.940	0.000	0.000	0.000	0.000
25	X	91	GLN	0	-0.042	-0.012	21.730	0.418	0.418	0.000	0.000	0.000	0.000
26	X	92	VAL	0	-0.051	-0.025	20.448	0.369	0.369	0.000	0.000	0.000	0.000
27	X	93	ILE	0	-0.062	0.003	17.086	0.862	0.862	0.000	0.000	0.000	0.000
28	X	94	SER	0	-0.074	-0.059	13.259	-0.051	-0.051	0.000	0.000	0.000	0.000
29	X	95	THR	0	-0.038	-0.042	13.759	0.305	0.305	0.000	0.000	0.000	0.000
30	X	96	ARG	1	0.825	0.911	15.340	-16.247	-16.247	0.000	0.000	0.000	0.000
31	X	97	PRO	0	0.017	0.018	17.273	0.749	0.749	0.000	0.000	0.000	0.000
32	X	98	GLY	0	0.009	0.006	18.655	-0.277	-0.277	0.000	0.000	0.000	0.000
33	X	99	SER	0	-0.067	-0.032	14.056	0.752	0.752	0.000	0.000	0.000	0.000
34	X	100	THR	0	0.013	-0.008	9.470	-0.340	-0.340	0.000	0.000	0.000	0.000
35	X	101	THR	0	0.016	0.006	9.221	2.040	2.040	0.000	0.000	0.000	0.000
36	X	102	THR	0	0.061	0.015	3.966	0.469	0.520	0.000	-0.019	-0.031	0.000
37	X	103	ARG	1	0.934	0.956	7.181	-25.885	-25.885	0.000	0.000	0.000	0.000
38	X	104	THR	0	0.033	0.005	4.619	-5.869	-5.751	-0.001	-0.003	-0.114	0.000
39	X	105	GLN	0	0.074	0.058	6.517	0.692	0.692	0.000	0.000	0.000	0.000
40	X	106	LEU	0	0.021	0.031	9.027	-2.496	-2.496	0.000	0.000	0.000	0.000
41	X	107	GLN	0	-0.004	-0.002	10.743	-1.817	-1.817	0.000	0.000	0.000	0.000
42	X	108	GLN	0	0.008	-0.002	7.579	-1.988	-1.988	0.000	0.000	0.000	0.000
43	X	109	ASP	-1	-0.685	-0.818	12.452	18.782	18.782	0.000	0.000	0.000	0.000
44	X	110	THR	0	-0.049	-0.034	15.096	-1.367	-1.367	0.000	0.000	0.000	0.000
45	X	111	ASN	0	-0.006	-0.011	13.764	-1.429	-1.429	0.000	0.000	0.000	0.000
46	X	112	ALA	0	0.010	0.011	16.474	-0.999	-0.999	0.000	0.000	0.000	0.000
47	X	113	ILE	0	0.047	0.025	18.267	-0.921	-0.921	0.000	0.000	0.000	0.000
48	X	114	PHE	0	0.002	0.016	20.210	-0.791	-0.791	0.000	0.000	0.000	0.000
49	X	115	ALA	0	-0.016	0.000	20.086	-0.698	-0.698	0.000	0.000	0.000	0.000
50	X	116	THR	0	-0.021	-0.021	22.044	-0.742	-0.742	0.000	0.000	0.000	0.000
51	X	117	GLY	0	0.000	0.006	24.879	-0.523	-0.523	0.000	0.000	0.000	0.000
52	X	118	PHE	0	0.038	0.018	27.161	-0.453	-0.453	0.000	0.000	0.000	0.000
53	X	119	PHE	0	-0.017	-0.009	25.059	-0.322	-0.322	0.000	0.000	0.000	0.000
54	X	120	ALA	0	-0.006	0.001	26.574	0.212	0.212	0.000	0.000	0.000	0.000
55	X	121	ASP	-1	-0.908	-0.961	24.121	12.730	12.730	0.000	0.000	0.000	0.000
56	X	122	VAL	0	0.002	-0.003	20.057	-0.215	-0.215	0.000	0.000	0.000	0.000
57	X	123	ASN	0	-0.049	-0.010	19.340	1.004	1.004	0.000	0.000	0.000	0.000
58	X	124	ALA	0	0.030	0.024	15.825	-0.362	-0.362	0.000	0.000	0.000	0.000
59	X	125	VAL	0	-0.034	-0.026	17.352	0.432	0.432	0.000	0.000	0.000	0.000
60	X	126	PRO	0	-0.001	0.011	14.988	-0.442	-0.442	0.000	0.000	0.000	0.000
61	X	127	ARG	1	0.876	0.925	17.935	-14.188	-14.188	0.000	0.000	0.000	0.000
62	X	128	ASP	-1	-0.861	-0.921	19.931	14.726	14.726	0.000	0.000	0.000	0.000
63	X	129	THR	0	-0.076	-0.073	22.057	-0.532	-0.532	0.000	0.000	0.000	0.000
64	X	130	PRO	0	-0.010	-0.022	24.865	0.135	0.135	0.000	0.000	0.000	0.000
65	X	131	LEU	0	-0.021	-0.001	24.669	-0.089	-0.089	0.000	0.000	0.000	0.000
66	X	132	GLY	0	0.036	0.031	21.516	0.247	0.247	0.000	0.000	0.000	0.000
67	X	133	VAL	0	0.023	0.026	16.305	-0.136	-0.136	0.000	0.000	0.000	0.000
68	X	134	ARG	1	0.874	0.956	19.489	-11.841	-11.841	0.000	0.000	0.000	0.000
69	X	135	ILE	0	-0.047	-0.031	15.107	0.607	0.607	0.000	0.000	0.000	0.000
70	X	136	THR	0	0.035	0.022	18.886	-0.762	-0.762	0.000	0.000	0.000	0.000
71	X	137	PHE	0	-0.020	-0.020	15.997	0.633	0.633	0.000	0.000	0.000	0.000
72	X	138	VAL	0	0.000	0.001	21.323	-0.580	-0.580	0.000	0.000	0.000	0.000
73	X	139	VAL	0	0.008	0.009	23.478	0.452	0.452	0.000	0.000	0.000	0.000
74	X	140	ARG	1	0.934	0.969	25.678	-11.239	-11.239	0.000	0.000	0.000	0.000
75	X	141	PRO	0	0.038	0.004	28.648	0.255	0.255	0.000	0.000	0.000	0.000
76	X	142	TYR	0	-0.063	-0.015	27.454	-0.282	-0.282	0.000	0.000	0.000	0.000
77	X	143	PRO	0	0.047	0.024	32.644	-0.024	-0.024	0.000	0.000	0.000	0.000
78	X	144	VAL	0	-0.042	-0.016	36.326	0.071	0.071	0.000	0.000	0.000	0.000
79	X	145	LEU	0	-0.004	0.007	38.342	-0.116	-0.116	0.000	0.000	0.000	0.000
80	X	146	ARG	1	0.905	0.939	39.876	-7.639	-7.639	0.000	0.000	0.000	0.000
81	X	147	ALA	0	0.033	0.015	42.987	-0.197	-0.197	0.000	0.000	0.000	0.000
82	X	148	VAL	0	-0.021	0.004	41.136	0.201	0.201	0.000	0.000	0.000	0.000
83	X	149	GLN	0	-0.003	0.005	43.704	-0.313	-0.313	0.000	0.000	0.000	0.000
84	X	150	VAL	0	-0.026	-0.016	44.521	0.206	0.206	0.000	0.000	0.000	0.000
85	X	151	ALA	0	0.015	0.010	45.850	-0.163	-0.163	0.000	0.000	0.000	0.000
86	X	152	GLY	0	-0.001	-0.012	46.899	0.126	0.126	0.000	0.000	0.000	0.000
87	X	153	ASN	0	-0.065	-0.044	48.770	0.024	0.024	0.000	0.000	0.000	0.000
88	X	154	GLN	0	-0.073	-0.064	50.413	-0.146	-0.146	0.000	0.000	0.000	0.000
89	X	155	VAL	0	-0.003	-0.010	51.650	-0.066	-0.066	0.000	0.000	0.000	0.000
90	X	156	LEU	0	-0.039	0.014	46.331	-0.010	-0.010	0.000	0.000	0.000	0.000
91	X	157	THR	0	0.021	-0.011	50.812	0.027	0.027	0.000	0.000	0.000	0.000
92	X	158	GLN	0	0.042	-0.006	47.560	0.152	0.152	0.000	0.000	0.000	0.000
93	X	159	GLU	-1	-0.850	-0.925	50.048	6.067	6.067	0.000	0.000	0.000	0.000
94	X	160	LYS	1	0.824	0.910	48.631	-6.428	-6.428	0.000	0.000	0.000	0.000
95	X	161	VAL	0	0.023	0.006	44.792	0.155	0.155	0.000	0.000	0.000	0.000
96	X	162	ASN	0	-0.004	-0.002	45.805	0.253	0.253	0.000	0.000	0.000	0.000
97	X	163	GLU	-1	-0.842	-0.903	47.007	6.581	6.581	0.000	0.000	0.000	0.000
98	X	164	ILE	0	-0.050	-0.029	42.470	0.120	0.120	0.000	0.000	0.000	0.000
99	X	165	PHE	0	0.005	-0.007	38.709	0.203	0.203	0.000	0.000	0.000	0.000
100	X	166	ALA	0	0.033	0.027	42.707	0.120	0.120	0.000	0.000	0.000	0.000
101	X	167	PRO	0	-0.037	-0.019	41.350	0.040	0.040	0.000	0.000	0.000	0.000
102	X	168	GLN	0	-0.056	-0.042	37.528	0.169	0.169	0.000	0.000	0.000	0.000
103	X	169	ILE	0	-0.023	0.012	39.887	0.136	0.136	0.000	0.000	0.000	0.000
104	X	170	GLY	0	-0.026	-0.015	42.028	-0.076	-0.076	0.000	0.000	0.000	0.000
105	X	171	ARG	1	0.841	0.913	35.932	-8.495	-8.495	0.000	0.000	0.000	0.000
106	X	172	THR	0	-0.022	-0.009	32.606	-0.156	-0.156	0.000	0.000	0.000	0.000
107	X	173	LEU	0	0.015	0.019	33.960	0.033	0.033	0.000	0.000	0.000	0.000
108	X	174	ASN	0	0.031	-0.005	29.034	0.365	0.365	0.000	0.000	0.000	0.000
109	X	175	LEU	0	0.026	0.002	28.998	-0.266	-0.266	0.000	0.000	0.000	0.000
110	X	176	ARG	1	0.859	0.927	23.793	-12.490	-12.490	0.000	0.000	0.000	0.000
111	X	177	GLU	-1	-0.848	-0.926	30.581	8.871	8.871	0.000	0.000	0.000	0.000
112	X	178	LEU	0	0.019	0.018	34.054	-0.288	-0.288	0.000	0.000	0.000	0.000
113	X	179	GLN	0	-0.005	-0.011	31.881	-0.140	-0.140	0.000	0.000	0.000	0.000
114	X	180	ALA	0	0.042	0.020	34.274	-0.195	-0.195	0.000	0.000	0.000	0.000
115	X	181	GLY	0	-0.059	-0.038	35.931	-0.271	-0.271	0.000	0.000	0.000	0.000
116	X	182	ILE	0	0.039	0.022	35.759	-0.248	-0.248	0.000	0.000	0.000	0.000
117	X	183	GLU	-1	-0.822	-0.905	35.587	8.595	8.595	0.000	0.000	0.000	0.000
118	X	184	LYS	1	0.857	0.936	38.642	-8.279	-8.279	0.000	0.000	0.000	0.000
119	X	185	ILE	0	0.024	0.027	41.679	-0.228	-0.228	0.000	0.000	0.000	0.000
120	X	186	ASN	0	0.001	-0.019	38.667	-0.361	-0.361	0.000	0.000	0.000	0.000
121	X	187	THR	0	-0.041	-0.021	41.387	-0.091	-0.091	0.000	0.000	0.000	0.000
122	X	188	PHE	0	-0.021	0.007	43.889	-0.151	-0.151	0.000	0.000	0.000	0.000
123	X	189	TYR	0	-0.027	-0.042	45.010	-0.120	-0.120	0.000	0.000	0.000	0.000
124	X	190	ARG	1	0.835	0.918	41.543	-7.602	-7.602	0.000	0.000	0.000	0.000
125	X	191	ASP	-1	-0.835	-0.919	46.282	6.941	6.941	0.000	0.000	0.000	0.000
126	X	192	ASN	0	-0.078	-0.037	48.891	-0.263	-0.263	0.000	0.000	0.000	0.000
127	X	193	GLY	0	-0.001	0.014	50.705	-0.151	-0.151	0.000	0.000	0.000	0.000
128	X	194	TYR	0	0.009	0.019	49.995	-0.089	-0.089	0.000	0.000	0.000	0.000
129	X	195	ILE	0	-0.029	-0.044	48.140	0.135	0.135	0.000	0.000	0.000	0.000
130	X	196	LEU	0	-0.020	-0.004	46.620	0.116	0.116	0.000	0.000	0.000	0.000
131	X	197	GLY	0	-0.003	0.026	45.818	0.092	0.092	0.000	0.000	0.000	0.000
132	X	198	GLN	0	-0.034	-0.017	39.458	0.051	0.051	0.000	0.000	0.000	0.000
133	X	199	VAL	0	0.006	-0.008	39.100	-0.130	-0.130	0.000	0.000	0.000	0.000
134	X	200	VAL	0	-0.056	-0.024	39.453	0.122	0.122	0.000	0.000	0.000	0.000
135	X	201	GLY	0	-0.011	-0.008	37.545	-0.088	-0.088	0.000	0.000	0.000	0.000
136	X	202	THR	0	-0.009	-0.012	32.755	0.116	0.116	0.000	0.000	0.000	0.000
137	X	203	PRO	0	-0.016	-0.010	34.213	-0.199	-0.199	0.000	0.000	0.000	0.000
138	X	204	GLN	0	-0.050	-0.028	35.756	0.229	0.229	0.000	0.000	0.000	0.000
139	X	205	VAL	0	-0.011	-0.014	34.430	-0.163	-0.163	0.000	0.000	0.000	0.000
140	X	206	ASP	-1	-0.844	-0.886	37.020	8.034	8.034	0.000	0.000	0.000	0.000
141	X	207	PRO	0	-0.014	-0.037	37.515	0.063	0.063	0.000	0.000	0.000	0.000
142	X	208	ASP	-1	-0.893	-0.943	38.718	7.464	7.464	0.000	0.000	0.000	0.000
143	X	209	GLY	0	-0.017	-0.014	39.481	-0.109	-0.109	0.000	0.000	0.000	0.000
144	X	210	VAL	0	0.011	0.031	40.552	-0.056	-0.056	0.000	0.000	0.000	0.000
145	X	211	VAL	0	0.001	-0.009	38.143	0.164	0.164	0.000	0.000	0.000	0.000
146	X	212	THR	0	0.004	0.010	40.609	-0.303	-0.303	0.000	0.000	0.000	0.000
147	X	213	LEU	0	0.016	0.011	38.637	0.258	0.258	0.000	0.000	0.000	0.000
148	X	214	GLN	0	0.057	0.039	41.490	-0.353	-0.353	0.000	0.000	0.000	0.000
149	X	215	VAL	0	0.010	0.015	42.512	0.201	0.201	0.000	0.000	0.000	0.000
150	X	216	ALA	0	-0.046	-0.019	44.964	-0.130	-0.130	0.000	0.000	0.000	0.000
151	X	217	GLU	-1	-0.667	-0.808	46.385	6.434	6.434	0.000	0.000	0.000	0.000
152	X	218	GLY	0	0.072	0.036	48.940	-0.018	-0.018	0.000	0.000	0.000	0.000
153	X	219	VAL	0	-0.061	-0.034	50.469	-0.109	-0.109	0.000	0.000	0.000	0.000
154	X	220	VAL	0	0.032	0.032	53.698	0.086	0.086	0.000	0.000	0.000	0.000
155	X	221	GLU	-1	-0.851	-0.913	54.885	5.858	5.858	0.000	0.000	0.000	0.000
156	X	222	GLN	0	-0.039	-0.035	57.466	-0.078	-0.078	0.000	0.000	0.000	0.000
157	X	223	VAL	0	0.037	0.020	58.910	0.098	0.098	0.000	0.000	0.000	0.000
158	X	224	THR	0	-0.047	-0.016	60.106	-0.120	-0.120	0.000	0.000	0.000	0.000
159	X	225	TYR	0	0.007	-0.007	61.921	0.027	0.027	0.000	0.000	0.000	0.000
160	X	226	ARG	1	0.852	0.894	56.874	-5.660	-5.660	0.000	0.000	0.000	0.000
161	X	227	PHE	0	0.031	0.011	64.235	0.019	0.019	0.000	0.000	0.000	0.000
162	X	228	LEU	0	-0.017	-0.010	61.703	0.014	0.014	0.000	0.000	0.000	0.000
163	X	229	ASN	0	-0.004	-0.012	66.350	0.006	0.006	0.000	0.000	0.000	0.000
164	X	230	LYS	1	0.994	0.973	65.856	-4.817	-4.817	0.000	0.000	0.000	0.000
165	X	231	GLU	-1	-0.879	-0.935	65.087	4.892	4.892	0.000	0.000	0.000	0.000
166	X	232	GLY	0	-0.047	-0.020	62.406	0.101	0.101	0.000	0.000	0.000	0.000
167	X	233	GLU	-1	-0.897	-0.938	62.595	5.300	5.300	0.000	0.000	0.000	0.000
168	X	234	PRO	0	-0.002	0.002	64.002	-0.066	-0.066	0.000	0.000	0.000	0.000
169	X	235	THR	0	-0.042	-0.011	66.595	-0.088	-0.088	0.000	0.000	0.000	0.000
170	X	236	LYS	1	0.899	0.947	70.112	-4.238	-4.238	0.000	0.000	0.000	0.000
171	X	237	GLN	0	-0.031	-0.012	70.700	0.026	0.026	0.000	0.000	0.000	0.000
172	X	238	ARG	1	0.815	0.884	72.562	-4.410	-4.410	0.000	0.000	0.000	0.000
173	X	239	THR	0	-0.022	-0.003	71.990	-0.083	-0.083	0.000	0.000	0.000	0.000
174	X	240	ARG	1	0.942	0.963	73.658	-4.159	-4.159	0.000	0.000	0.000	0.000
175	X	241	ASP	-1	-0.776	-0.891	70.438	4.603	4.603	0.000	0.000	0.000	0.000
176	X	242	PHE	0	-0.021	-0.021	71.158	0.033	0.033	0.000	0.000	0.000	0.000
177	X	243	VAL	0	-0.046	-0.015	72.799	0.007	0.007	0.000	0.000	0.000	0.000
178	X	244	ILE	0	0.059	0.030	67.098	0.009	0.009	0.000	0.000	0.000	0.000
179	X	245	SER	0	0.034	0.013	67.828	0.031	0.031	0.000	0.000	0.000	0.000
180	X	246	ARG	1	0.797	0.891	68.636	-4.333	-4.333	0.000	0.000	0.000	0.000
181	X	247	GLU	-1	-0.828	-0.905	68.724	4.487	4.487	0.000	0.000	0.000	0.000
182	X	248	MET	0	-0.114	-0.034	62.428	0.051	0.051	0.000	0.000	0.000	0.000
183	X	249	ASP	-1	-0.805	-0.896	63.357	4.946	4.946	0.000	0.000	0.000	0.000
184	X	250	THR	0	-0.121	-0.082	58.504	0.101	0.101	0.000	0.000	0.000	0.000
185	X	251	GLN	0	-0.046	-0.029	61.320	-0.036	-0.036	0.000	0.000	0.000	0.000
186	X	252	PRO	0	0.003	-0.016	60.317	0.095	0.095	0.000	0.000	0.000	0.000
187	X	253	GLY	0	-0.029	-0.015	58.883	-0.071	-0.071	0.000	0.000	0.000	0.000
188	X	254	VAL	0	-0.011	0.018	57.977	0.045	0.045	0.000	0.000	0.000	0.000
189	X	255	VAL	0	-0.026	-0.016	52.228	0.070	0.070	0.000	0.000	0.000	0.000
190	X	256	LEU	0	0.040	0.013	52.100	-0.069	-0.069	0.000	0.000	0.000	0.000
191	X	257	ASN	0	0.004	-0.025	53.028	0.104	0.104	0.000	0.000	0.000	0.000
192	X	258	GLN	0	0.035	0.026	51.002	-0.175	-0.175	0.000	0.000	0.000	0.000
193	X	259	LYS	1	0.927	0.941	52.864	-6.130	-6.130	0.000	0.000	0.000	0.000
194	X	260	THR	0	0.041	0.025	57.193	-0.066	-0.066	0.000	0.000	0.000	0.000
195	X	261	VAL	0	0.049	0.028	56.172	-0.079	-0.079	0.000	0.000	0.000	0.000
196	X	262	GLN	0	-0.049	-0.023	55.840	-0.167	-0.167	0.000	0.000	0.000	0.000
197	X	263	ALA	0	-0.008	-0.007	59.675	-0.078	-0.078	0.000	0.000	0.000	0.000
198	X	264	ASP	-1	-0.700	-0.814	62.094	5.099	5.099	0.000	0.000	0.000	0.000
199	X	265	LEU	0	-0.009	-0.005	59.077	-0.079	-0.079	0.000	0.000	0.000	0.000
200	X	266	ARG	1	0.914	0.960	60.749	-5.269	-5.269	0.000	0.000	0.000	0.000
201	X	267	ARG	1	0.845	0.906	65.069	-4.992	-4.992	0.000	0.000	0.000	0.000
202	X	268	LEU	0	-0.010	-0.007	64.696	-0.076	-0.076	0.000	0.000	0.000	0.000
203	X	269	PHE	0	-0.066	-0.037	66.447	-0.070	-0.070	0.000	0.000	0.000	0.000
204	X	270	GLU	-1	-0.961	-0.983	68.535	4.642	4.642	0.000	0.000	0.000	0.000
205	X	271	LEU	0	-0.054	-0.009	71.344	-0.090	-0.090	0.000	0.000	0.000	0.000
206	X	272	GLY	0	0.011	0.018	72.275	-0.069	-0.069	0.000	0.000	0.000	0.000
207	X	273	LEU	0	-0.047	-0.024	72.413	-0.052	-0.052	0.000	0.000	0.000	0.000
208	X	274	PHE	0	-0.023	-0.031	68.116	-0.024	-0.024	0.000	0.000	0.000	0.000
209	X	275	GLU	-1	-0.942	-0.969	68.591	4.617	4.617	0.000	0.000	0.000	0.000
210	X	276	ASP	-1	-0.891	-0.938	62.320	5.349	5.349	0.000	0.000	0.000	0.000
211	X	277	VAL	0	-0.009	-0.010	62.139	-0.059	-0.059	0.000	0.000	0.000	0.000
212	X	278	GLN	0	-0.046	-0.025	57.787	0.167	0.167	0.000	0.000	0.000	0.000
213	X	279	VAL	0	0.002	-0.003	55.638	-0.037	-0.037	0.000	0.000	0.000	0.000
214	X	280	ALA	0	-0.014	-0.003	53.976	0.105	0.105	0.000	0.000	0.000	0.000
215	X	281	LEU	0	-0.023	-0.012	50.471	-0.085	-0.085	0.000	0.000	0.000	0.000
216	X	282	GLU	-1	-0.790	-0.862	51.399	5.980	5.980	0.000	0.000	0.000	0.000
217	X	283	PRO	0	0.002	-0.005	48.100	-0.053	-0.053	0.000	0.000	0.000	0.000
218	X	284	GLY	0	-0.005	-0.009	50.515	-0.104	-0.104	0.000	0.000	0.000	0.000
219	X	285	GLN	0	-0.029	-0.029	51.872	0.107	0.107	0.000	0.000	0.000	0.000
220	X	286	ASN	0	-0.007	0.002	49.858	0.227	0.227	0.000	0.000	0.000	0.000
221	X	287	PRO	0	0.025	0.013	46.696	-0.020	-0.020	0.000	0.000	0.000	0.000
222	X	288	ARG	1	0.844	0.913	43.868	-7.137	-7.137	0.000	0.000	0.000	0.000
223	X	289	ARG	1	0.868	0.951	47.790	-6.066	-6.066	0.000	0.000	0.000	0.000
224	X	290	VAL	0	0.005	0.012	50.557	0.074	0.074	0.000	0.000	0.000	0.000
225	X	291	ASN	0	0.056	0.033	52.940	-0.187	-0.187	0.000	0.000	0.000	0.000
226	X	292	LEU	0	0.006	0.000	55.275	0.095	0.095	0.000	0.000	0.000	0.000
227	X	293	ILE	0	-0.032	-0.016	56.208	-0.139	-0.139	0.000	0.000	0.000	0.000
228	X	294	LEU	0	0.009	0.008	58.445	0.051	0.051	0.000	0.000	0.000	0.000
229	X	295	ASN	0	-0.038	-0.020	57.787	-0.091	-0.091	0.000	0.000	0.000	0.000
230	X	296	ILE	0	0.005	0.002	61.802	0.008	0.008	0.000	0.000	0.000	0.000
231	X	297	LYS	1	0.914	0.974	62.933	-5.189	-5.189	0.000	0.000	0.000	0.000
232	X	298	GLU	-1	-0.760	-0.890	67.421	4.491	4.491	0.000	0.000	0.000	0.000
233	X	299	ARG	1	0.913	0.968	71.033	-4.327	-4.327	0.000	0.000	0.000	0.000
234	X	300	ASN	0	0.002	0.011	73.508	-0.046	-0.046	0.000	0.000	0.000	0.000
235	X	301	THR	0	-0.023	-0.006	75.889	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:67:ASP)