FMO DATABASE

FMODB ID: G6K61

Calculation Name: 2X8X-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2445463.944673
FMO2-HF: Nuclear repulsion	2355167.900301
FMO2-HF: Total energy	-90296.044372
FMO2-MP2: Total energy	-90566.00191

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(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.
-47.223	-44.761	-0.017	-1.092	-1.351	0.005

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 : -0.940 / q_NPA : -0.975

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	-0.022	-0.012	3.875	-0.755	1.096	-0.019	-0.932	-0.900	0.004
4	X	70	LYS	1	0.835	0.890	3.467	-42.280	-41.882	0.004	-0.119	-0.282	0.001
5	X	71	VAL	0	-0.012	-0.010	8.116	-1.909	-1.909	0.000	0.000	0.000	0.000
6	X	72	LEU	0	0.001	0.010	11.666	0.489	0.489	0.000	0.000	0.000	0.000
7	X	73	ILE	0	-0.030	-0.013	13.967	-0.443	-0.443	0.000	0.000	0.000	0.000
8	X	74	ALA	0	0.008	0.021	16.618	-0.374	-0.374	0.000	0.000	0.000	0.000
9	X	75	GLU	-1	-0.848	-0.922	20.314	11.635	11.635	0.000	0.000	0.000	0.000
10	X	76	VAL	0	-0.012	-0.017	18.369	0.753	0.753	0.000	0.000	0.000	0.000
11	X	77	VAL	0	-0.002	0.016	21.123	-0.502	-0.502	0.000	0.000	0.000	0.000
12	X	78	VAL	0	-0.002	0.000	22.724	0.696	0.696	0.000	0.000	0.000	0.000
13	X	79	GLU	-1	-0.849	-0.921	25.004	11.153	11.153	0.000	0.000	0.000	0.000
14	X	80	GLY	0	0.038	0.011	26.961	0.266	0.266	0.000	0.000	0.000	0.000
15	X	81	ALA	0	-0.034	-0.012	27.796	-0.167	-0.167	0.000	0.000	0.000	0.000
16	X	82	THR	0	-0.025	-0.031	29.800	-0.129	-0.129	0.000	0.000	0.000	0.000
17	X	83	PRO	0	0.043	0.009	31.596	0.296	0.296	0.000	0.000	0.000	0.000
18	X	84	GLU	-1	-0.819	-0.906	31.724	9.404	9.404	0.000	0.000	0.000	0.000
19	X	85	LEU	0	-0.029	-0.010	28.798	0.277	0.277	0.000	0.000	0.000	0.000
20	X	86	GLU	-1	-0.866	-0.910	27.297	11.369	11.369	0.000	0.000	0.000	0.000
21	X	87	GLN	0	-0.020	-0.013	26.410	0.248	0.248	0.000	0.000	0.000	0.000
22	X	88	LEU	0	0.009	0.014	25.381	0.407	0.407	0.000	0.000	0.000	0.000
23	X	89	VAL	0	0.001	-0.005	21.918	0.635	0.635	0.000	0.000	0.000	0.000
24	X	90	TYR	0	-0.046	-0.060	21.741	0.949	0.949	0.000	0.000	0.000	0.000
25	X	91	GLN	0	-0.068	-0.023	21.584	0.319	0.319	0.000	0.000	0.000	0.000
26	X	92	VAL	0	-0.053	-0.025	20.063	0.411	0.411	0.000	0.000	0.000	0.000
27	X	93	ILE	0	-0.057	0.001	17.036	1.050	1.050	0.000	0.000	0.000	0.000
28	X	94	SER	0	-0.051	-0.052	13.001	-0.176	-0.176	0.000	0.000	0.000	0.000
29	X	95	THR	0	-0.032	-0.039	13.595	0.106	0.106	0.000	0.000	0.000	0.000
30	X	96	ARG	1	0.824	0.902	15.152	-16.936	-16.936	0.000	0.000	0.000	0.000
31	X	97	PRO	0	0.047	0.028	17.306	0.710	0.710	0.000	0.000	0.000	0.000
32	X	98	GLY	0	-0.004	0.011	18.613	-0.142	-0.142	0.000	0.000	0.000	0.000
33	X	99	SER	0	-0.052	-0.023	14.040	0.898	0.898	0.000	0.000	0.000	0.000
34	X	100	THR	0	0.018	-0.004	9.399	-0.412	-0.412	0.000	0.000	0.000	0.000
35	X	101	THR	0	-0.005	-0.005	9.233	2.102	2.102	0.000	0.000	0.000	0.000
36	X	102	THR	0	0.074	0.008	4.294	1.249	1.257	-0.001	-0.009	0.003	0.000
37	X	103	ARG	1	0.914	0.951	7.275	-26.539	-26.539	0.000	0.000	0.000	0.000
38	X	104	THR	0	0.036	0.013	4.244	-6.643	-6.438	-0.001	-0.032	-0.172	0.000
39	X	105	GLN	0	0.055	0.055	6.826	-0.128	-0.128	0.000	0.000	0.000	0.000
40	X	106	LEU	0	0.019	0.008	9.252	-2.700	-2.700	0.000	0.000	0.000	0.000
41	X	107	GLN	0	0.002	0.017	10.419	-1.905	-1.905	0.000	0.000	0.000	0.000
42	X	108	GLN	0	0.010	-0.005	7.652	-0.807	-0.807	0.000	0.000	0.000	0.000
43	X	109	ASP	-1	-0.703	-0.800	12.012	19.611	19.611	0.000	0.000	0.000	0.000
44	X	110	THR	0	-0.010	-0.019	14.872	-1.258	-1.258	0.000	0.000	0.000	0.000
45	X	111	ASN	0	-0.009	-0.010	13.983	-1.385	-1.385	0.000	0.000	0.000	0.000
46	X	112	ALA	0	0.013	0.011	16.116	-1.020	-1.020	0.000	0.000	0.000	0.000
47	X	113	ILE	0	0.038	0.022	17.823	-0.961	-0.961	0.000	0.000	0.000	0.000
48	X	114	PHE	0	-0.009	0.014	19.901	-0.764	-0.764	0.000	0.000	0.000	0.000
49	X	115	ALA	0	0.008	0.011	19.561	-0.713	-0.713	0.000	0.000	0.000	0.000
50	X	116	THR	0	-0.007	-0.018	21.555	-0.782	-0.782	0.000	0.000	0.000	0.000
51	X	117	GLY	0	0.000	0.009	24.527	-0.533	-0.533	0.000	0.000	0.000	0.000
52	X	118	PHE	0	0.024	0.008	26.691	-0.418	-0.418	0.000	0.000	0.000	0.000
53	X	119	PHE	0	-0.025	-0.015	24.590	-0.296	-0.296	0.000	0.000	0.000	0.000
54	X	120	ALA	0	-0.002	0.001	26.312	0.198	0.198	0.000	0.000	0.000	0.000
55	X	121	ASP	-1	-0.864	-0.933	24.192	12.742	12.742	0.000	0.000	0.000	0.000
56	X	122	VAL	0	-0.030	-0.014	19.885	-0.217	-0.217	0.000	0.000	0.000	0.000
57	X	123	ASN	0	-0.050	-0.015	19.098	1.125	1.125	0.000	0.000	0.000	0.000
58	X	124	ALA	0	0.023	0.020	15.542	-0.415	-0.415	0.000	0.000	0.000	0.000
59	X	125	VAL	0	-0.043	-0.028	16.895	0.601	0.601	0.000	0.000	0.000	0.000
60	X	126	PRO	0	0.003	0.007	14.909	-0.530	-0.530	0.000	0.000	0.000	0.000
61	X	127	ARG	1	0.879	0.920	17.794	-14.495	-14.495	0.000	0.000	0.000	0.000
62	X	128	ASP	-1	-0.872	-0.920	19.921	14.815	14.815	0.000	0.000	0.000	0.000
63	X	129	THR	0	-0.041	-0.041	21.964	-0.571	-0.571	0.000	0.000	0.000	0.000
64	X	130	PRO	0	-0.021	-0.026	24.889	0.155	0.155	0.000	0.000	0.000	0.000
65	X	131	LEU	0	-0.032	-0.002	24.590	-0.187	-0.187	0.000	0.000	0.000	0.000
66	X	132	GLY	0	0.020	0.005	21.234	0.289	0.289	0.000	0.000	0.000	0.000
67	X	133	VAL	0	0.005	0.003	16.047	-0.156	-0.156	0.000	0.000	0.000	0.000
68	X	134	ARG	1	0.867	0.932	19.238	-12.051	-12.051	0.000	0.000	0.000	0.000
69	X	135	ILE	0	-0.049	-0.028	15.049	0.591	0.591	0.000	0.000	0.000	0.000
70	X	136	THR	0	0.024	0.013	18.830	-0.817	-0.817	0.000	0.000	0.000	0.000
71	X	137	PHE	0	-0.002	-0.006	15.912	0.561	0.561	0.000	0.000	0.000	0.000
72	X	138	VAL	0	0.029	0.021	21.334	-0.655	-0.655	0.000	0.000	0.000	0.000
73	X	139	VAL	0	-0.025	-0.016	23.081	0.548	0.548	0.000	0.000	0.000	0.000
74	X	140	ARG	1	0.919	0.949	25.353	-11.609	-11.609	0.000	0.000	0.000	0.000
75	X	141	PRO	0	0.008	0.000	28.304	0.196	0.196	0.000	0.000	0.000	0.000
76	X	142	TYR	0	-0.029	-0.004	27.285	-0.228	-0.228	0.000	0.000	0.000	0.000
77	X	143	PRO	0	0.006	0.005	32.303	-0.055	-0.055	0.000	0.000	0.000	0.000
78	X	144	VAL	0	-0.025	-0.010	36.042	0.072	0.072	0.000	0.000	0.000	0.000
79	X	145	LEU	0	-0.024	0.000	38.064	-0.180	-0.180	0.000	0.000	0.000	0.000
80	X	146	ARG	1	0.892	0.948	39.655	-7.770	-7.770	0.000	0.000	0.000	0.000
81	X	147	ALA	0	0.027	0.005	42.940	-0.186	-0.186	0.000	0.000	0.000	0.000
82	X	148	VAL	0	-0.007	0.008	40.645	0.180	0.180	0.000	0.000	0.000	0.000
83	X	149	GLN	0	-0.008	0.004	43.209	-0.325	-0.325	0.000	0.000	0.000	0.000
84	X	150	VAL	0	-0.025	-0.008	43.884	0.213	0.213	0.000	0.000	0.000	0.000
85	X	151	ALA	0	0.049	0.027	45.644	-0.163	-0.163	0.000	0.000	0.000	0.000
86	X	152	GLY	0	0.009	-0.005	46.460	0.148	0.148	0.000	0.000	0.000	0.000
87	X	153	ASN	0	-0.053	-0.030	48.509	0.017	0.017	0.000	0.000	0.000	0.000
88	X	154	GLN	0	-0.047	-0.050	50.148	-0.142	-0.142	0.000	0.000	0.000	0.000
89	X	155	VAL	0	-0.001	-0.009	51.396	-0.089	-0.089	0.000	0.000	0.000	0.000
90	X	156	LEU	0	-0.039	-0.002	45.854	-0.011	-0.011	0.000	0.000	0.000	0.000
91	X	157	THR	0	-0.001	-0.024	50.322	0.055	0.055	0.000	0.000	0.000	0.000
92	X	158	GLN	0	0.042	-0.005	46.997	0.155	0.155	0.000	0.000	0.000	0.000
93	X	159	GLU	-1	-0.849	-0.912	49.509	6.152	6.152	0.000	0.000	0.000	0.000
94	X	160	LYS	1	0.816	0.899	48.332	-6.485	-6.485	0.000	0.000	0.000	0.000
95	X	161	VAL	0	0.017	0.003	44.320	0.160	0.160	0.000	0.000	0.000	0.000
96	X	162	ASN	0	0.002	-0.007	45.404	0.248	0.248	0.000	0.000	0.000	0.000
97	X	163	GLU	-1	-0.850	-0.902	46.508	6.685	6.685	0.000	0.000	0.000	0.000
98	X	164	ILE	0	-0.040	-0.018	42.175	0.121	0.121	0.000	0.000	0.000	0.000
99	X	165	PHE	0	-0.006	-0.009	38.330	0.237	0.237	0.000	0.000	0.000	0.000
100	X	166	ALA	0	0.034	0.029	42.203	0.120	0.120	0.000	0.000	0.000	0.000
101	X	167	PRO	0	-0.041	-0.022	40.978	0.039	0.039	0.000	0.000	0.000	0.000
102	X	168	GLN	0	-0.040	-0.021	37.375	0.239	0.239	0.000	0.000	0.000	0.000
103	X	169	ILE	0	-0.032	0.000	39.399	0.135	0.135	0.000	0.000	0.000	0.000
104	X	170	GLY	0	-0.022	-0.006	41.661	-0.078	-0.078	0.000	0.000	0.000	0.000
105	X	171	ARG	1	0.821	0.888	35.808	-8.574	-8.574	0.000	0.000	0.000	0.000
106	X	172	THR	0	-0.004	-0.003	31.925	-0.187	-0.187	0.000	0.000	0.000	0.000
107	X	173	LEU	0	0.011	0.017	33.678	0.085	0.085	0.000	0.000	0.000	0.000
108	X	174	ASN	0	0.038	-0.002	28.567	0.405	0.405	0.000	0.000	0.000	0.000
109	X	175	LEU	0	0.034	0.014	28.410	-0.277	-0.277	0.000	0.000	0.000	0.000
110	X	176	ARG	1	0.838	0.920	23.585	-12.652	-12.652	0.000	0.000	0.000	0.000
111	X	177	GLU	-1	-0.845	-0.913	30.478	8.899	8.899	0.000	0.000	0.000	0.000
112	X	178	LEU	0	0.032	0.028	33.784	-0.276	-0.276	0.000	0.000	0.000	0.000
113	X	179	GLN	0	-0.006	-0.015	31.903	-0.161	-0.161	0.000	0.000	0.000	0.000
114	X	180	ALA	0	0.029	0.011	34.143	-0.221	-0.221	0.000	0.000	0.000	0.000
115	X	181	GLY	0	-0.037	-0.003	35.730	-0.280	-0.280	0.000	0.000	0.000	0.000
116	X	182	ILE	0	0.036	0.013	35.601	-0.261	-0.261	0.000	0.000	0.000	0.000
117	X	183	GLU	-1	-0.798	-0.887	35.589	8.643	8.643	0.000	0.000	0.000	0.000
118	X	184	LYS	1	0.850	0.925	38.612	-8.286	-8.286	0.000	0.000	0.000	0.000
119	X	185	ILE	0	0.025	0.025	41.650	-0.227	-0.227	0.000	0.000	0.000	0.000
120	X	186	ASN	0	0.004	-0.024	38.419	-0.354	-0.354	0.000	0.000	0.000	0.000
121	X	187	THR	0	-0.052	-0.031	41.301	-0.114	-0.114	0.000	0.000	0.000	0.000
122	X	188	PHE	0	-0.034	-0.003	43.748	-0.155	-0.155	0.000	0.000	0.000	0.000
123	X	189	TYR	0	-0.030	-0.035	44.813	-0.140	-0.140	0.000	0.000	0.000	0.000
124	X	190	ARG	1	0.848	0.899	41.497	-7.647	-7.647	0.000	0.000	0.000	0.000
125	X	191	ASP	-1	-0.819	-0.884	46.045	6.990	6.990	0.000	0.000	0.000	0.000
126	X	192	ASN	0	-0.079	-0.044	48.627	-0.261	-0.261	0.000	0.000	0.000	0.000
127	X	193	GLY	0	-0.019	0.005	50.376	-0.156	-0.156	0.000	0.000	0.000	0.000
128	X	194	TYR	0	0.012	0.020	49.705	-0.093	-0.093	0.000	0.000	0.000	0.000
129	X	195	ILE	0	-0.038	-0.042	47.711	0.134	0.134	0.000	0.000	0.000	0.000
130	X	196	LEU	0	-0.010	0.008	46.584	0.105	0.105	0.000	0.000	0.000	0.000
131	X	197	GLY	0	-0.022	0.010	46.089	0.065	0.065	0.000	0.000	0.000	0.000
132	X	198	GLN	0	-0.048	-0.033	39.061	0.057	0.057	0.000	0.000	0.000	0.000
133	X	199	VAL	0	0.043	0.005	38.607	-0.136	-0.136	0.000	0.000	0.000	0.000
134	X	200	VAL	0	-0.074	-0.028	39.181	0.118	0.118	0.000	0.000	0.000	0.000
135	X	201	GLY	0	0.012	0.006	36.934	-0.090	-0.090	0.000	0.000	0.000	0.000
136	X	202	THR	0	-0.019	-0.017	32.444	0.067	0.067	0.000	0.000	0.000	0.000
137	X	203	PRO	0	-0.008	-0.004	33.968	-0.214	-0.214	0.000	0.000	0.000	0.000
138	X	204	GLN	0	-0.053	-0.023	35.238	0.292	0.292	0.000	0.000	0.000	0.000
139	X	205	VAL	0	-0.019	-0.023	34.154	-0.133	-0.133	0.000	0.000	0.000	0.000
140	X	206	ASP	-1	-0.818	-0.885	36.610	8.082	8.082	0.000	0.000	0.000	0.000
141	X	207	PRO	0	-0.009	-0.033	37.589	0.044	0.044	0.000	0.000	0.000	0.000
142	X	208	ASP	-1	-0.881	-0.934	38.643	7.565	7.565	0.000	0.000	0.000	0.000
143	X	209	GLY	0	-0.003	-0.010	39.139	-0.059	-0.059	0.000	0.000	0.000	0.000
144	X	210	VAL	0	-0.006	0.008	40.180	-0.061	-0.061	0.000	0.000	0.000	0.000
145	X	211	VAL	0	-0.010	-0.007	37.837	0.228	0.228	0.000	0.000	0.000	0.000
146	X	212	THR	0	0.015	0.016	40.112	-0.286	-0.286	0.000	0.000	0.000	0.000
147	X	213	LEU	0	-0.002	-0.003	38.581	0.220	0.220	0.000	0.000	0.000	0.000
148	X	214	GLN	0	0.041	0.021	41.185	-0.337	-0.337	0.000	0.000	0.000	0.000
149	X	215	VAL	0	0.009	0.013	42.081	0.185	0.185	0.000	0.000	0.000	0.000
150	X	216	ALA	0	-0.015	-0.004	44.494	-0.092	-0.092	0.000	0.000	0.000	0.000
151	X	217	GLU	-1	-0.674	-0.811	46.179	6.465	6.465	0.000	0.000	0.000	0.000
152	X	218	GLY	0	0.064	0.034	48.771	-0.041	-0.041	0.000	0.000	0.000	0.000
153	X	219	VAL	0	-0.072	-0.039	50.127	-0.096	-0.096	0.000	0.000	0.000	0.000
154	X	220	VAL	0	0.029	0.017	53.547	0.075	0.075	0.000	0.000	0.000	0.000
155	X	221	GLU	-1	-0.832	-0.909	54.533	5.893	5.893	0.000	0.000	0.000	0.000
156	X	222	GLN	0	-0.041	-0.028	57.001	-0.100	-0.100	0.000	0.000	0.000	0.000
157	X	223	VAL	0	0.043	0.021	58.680	0.096	0.096	0.000	0.000	0.000	0.000
158	X	224	THR	0	-0.031	-0.022	60.073	-0.106	-0.106	0.000	0.000	0.000	0.000
159	X	225	TYR	0	-0.008	-0.020	61.673	0.027	0.027	0.000	0.000	0.000	0.000
160	X	226	ARG	1	0.828	0.879	56.848	-5.672	-5.672	0.000	0.000	0.000	0.000
161	X	227	PHE	0	0.042	0.025	64.102	0.020	0.020	0.000	0.000	0.000	0.000
162	X	228	LEU	0	-0.014	-0.003	61.591	0.003	0.003	0.000	0.000	0.000	0.000
163	X	229	ASN	0	0.008	-0.010	66.283	-0.001	-0.001	0.000	0.000	0.000	0.000
164	X	230	LYS	1	0.972	0.975	66.498	-4.774	-4.774	0.000	0.000	0.000	0.000
165	X	231	GLU	-1	-0.874	-0.934	65.010	4.907	4.907	0.000	0.000	0.000	0.000
166	X	232	GLY	0	-0.035	-0.024	62.520	0.105	0.105	0.000	0.000	0.000	0.000
167	X	233	GLU	-1	-0.875	-0.923	62.837	5.291	5.291	0.000	0.000	0.000	0.000
168	X	234	PRO	0	-0.008	-0.009	63.937	-0.060	-0.060	0.000	0.000	0.000	0.000
169	X	235	THR	0	-0.039	-0.014	66.545	-0.090	-0.090	0.000	0.000	0.000	0.000
170	X	236	LYS	1	0.895	0.947	70.098	-4.245	-4.245	0.000	0.000	0.000	0.000
171	X	237	GLN	0	-0.038	-0.014	70.875	0.013	0.013	0.000	0.000	0.000	0.000
172	X	238	ARG	1	0.780	0.864	72.576	-4.417	-4.417	0.000	0.000	0.000	0.000
173	X	239	THR	0	-0.016	0.002	71.957	-0.088	-0.088	0.000	0.000	0.000	0.000
174	X	240	ARG	1	0.938	0.967	74.146	-4.220	-4.220	0.000	0.000	0.000	0.000
175	X	241	ASP	-1	-0.795	-0.899	70.639	4.565	4.565	0.000	0.000	0.000	0.000
176	X	242	PHE	0	0.007	-0.011	70.947	0.050	0.050	0.000	0.000	0.000	0.000
177	X	243	VAL	0	-0.047	-0.025	72.859	0.000	0.000	0.000	0.000	0.000	0.000
178	X	244	ILE	0	0.040	0.026	67.027	0.011	0.011	0.000	0.000	0.000	0.000
179	X	245	SER	0	0.032	0.007	67.595	0.026	0.026	0.000	0.000	0.000	0.000
180	X	246	ARG	1	0.802	0.882	68.438	-4.352	-4.352	0.000	0.000	0.000	0.000
181	X	247	GLU	-1	-0.791	-0.873	68.611	4.518	4.518	0.000	0.000	0.000	0.000
182	X	248	MET	0	-0.084	-0.019	62.354	0.058	0.058	0.000	0.000	0.000	0.000
183	X	249	ASP	-1	-0.783	-0.870	63.325	4.954	4.954	0.000	0.000	0.000	0.000
184	X	250	THR	0	-0.123	-0.089	58.265	0.095	0.095	0.000	0.000	0.000	0.000
185	X	251	GLN	0	-0.041	-0.026	61.160	0.023	0.023	0.000	0.000	0.000	0.000
186	X	252	PRO	0	-0.017	-0.025	60.293	0.103	0.103	0.000	0.000	0.000	0.000
187	X	253	GLY	0	-0.015	0.001	58.977	-0.080	-0.080	0.000	0.000	0.000	0.000
188	X	254	VAL	0	-0.019	0.005	57.653	0.070	0.070	0.000	0.000	0.000	0.000
189	X	255	VAL	0	-0.008	-0.005	52.049	0.076	0.076	0.000	0.000	0.000	0.000
190	X	256	LEU	0	0.019	0.018	52.060	-0.088	-0.088	0.000	0.000	0.000	0.000
191	X	257	ASN	0	-0.004	-0.030	52.734	0.108	0.108	0.000	0.000	0.000	0.000
192	X	258	GLN	0	0.042	0.023	50.979	-0.149	-0.149	0.000	0.000	0.000	0.000
193	X	259	LYS	1	0.918	0.942	52.489	-6.218	-6.218	0.000	0.000	0.000	0.000
194	X	260	THR	0	0.042	0.030	57.296	-0.077	-0.077	0.000	0.000	0.000	0.000
195	X	261	VAL	0	0.051	0.031	56.047	-0.088	-0.088	0.000	0.000	0.000	0.000
196	X	262	GLN	0	-0.023	-0.011	56.320	-0.167	-0.167	0.000	0.000	0.000	0.000
197	X	263	ALA	0	-0.015	-0.002	59.644	-0.079	-0.079	0.000	0.000	0.000	0.000
198	X	264	ASP	-1	-0.717	-0.827	61.969	5.126	5.126	0.000	0.000	0.000	0.000
199	X	265	LEU	0	-0.021	-0.013	58.893	-0.074	-0.074	0.000	0.000	0.000	0.000
200	X	266	ARG	1	0.898	0.959	60.772	-5.293	-5.293	0.000	0.000	0.000	0.000
201	X	267	ARG	1	0.837	0.892	64.906	-5.007	-5.007	0.000	0.000	0.000	0.000
202	X	268	LEU	0	-0.008	-0.007	64.729	-0.083	-0.083	0.000	0.000	0.000	0.000
203	X	269	PHE	0	-0.042	-0.019	66.363	-0.060	-0.060	0.000	0.000	0.000	0.000
204	X	270	GLU	-1	-0.931	-0.976	68.377	4.680	4.680	0.000	0.000	0.000	0.000
205	X	271	LEU	0	-0.070	-0.017	71.215	-0.092	-0.092	0.000	0.000	0.000	0.000
206	X	272	GLY	0	-0.001	0.007	72.157	-0.067	-0.067	0.000	0.000	0.000	0.000
207	X	273	LEU	0	-0.043	-0.023	72.225	-0.051	-0.051	0.000	0.000	0.000	0.000
208	X	274	PHE	0	-0.036	-0.029	68.139	-0.021	-0.021	0.000	0.000	0.000	0.000
209	X	275	GLU	-1	-0.928	-0.968	68.799	4.598	4.598	0.000	0.000	0.000	0.000
210	X	276	ASP	-1	-0.873	-0.933	62.411	5.363	5.363	0.000	0.000	0.000	0.000
211	X	277	VAL	0	-0.013	-0.010	62.381	-0.065	-0.065	0.000	0.000	0.000	0.000
212	X	278	GLN	0	-0.037	-0.011	57.828	0.169	0.169	0.000	0.000	0.000	0.000
213	X	279	VAL	0	0.009	0.001	55.590	-0.021	-0.021	0.000	0.000	0.000	0.000
214	X	280	ALA	0	-0.025	-0.007	53.994	0.097	0.097	0.000	0.000	0.000	0.000
215	X	281	LEU	0	-0.015	-0.015	50.646	-0.070	-0.070	0.000	0.000	0.000	0.000
216	X	282	GLU	-1	-0.791	-0.853	51.390	5.998	5.998	0.000	0.000	0.000	0.000
217	X	283	PRO	0	-0.002	-0.012	48.133	-0.045	-0.045	0.000	0.000	0.000	0.000
218	X	284	GLY	0	0.007	0.017	50.628	-0.120	-0.120	0.000	0.000	0.000	0.000
219	X	285	GLN	0	-0.049	-0.048	51.789	0.075	0.075	0.000	0.000	0.000	0.000
220	X	286	ASN	0	-0.033	-0.009	49.582	0.217	0.217	0.000	0.000	0.000	0.000
221	X	287	PRO	0	0.031	0.006	46.542	-0.015	-0.015	0.000	0.000	0.000	0.000
222	X	288	ARG	1	0.806	0.892	44.023	-7.151	-7.151	0.000	0.000	0.000	0.000
223	X	289	ARG	1	0.850	0.937	47.557	-6.107	-6.107	0.000	0.000	0.000	0.000
224	X	290	VAL	0	0.017	0.012	50.230	0.080	0.080	0.000	0.000	0.000	0.000
225	X	291	ASN	0	0.032	0.032	52.745	-0.179	-0.179	0.000	0.000	0.000	0.000
226	X	292	LEU	0	0.008	-0.002	55.225	0.096	0.096	0.000	0.000	0.000	0.000
227	X	293	ILE	0	-0.030	-0.008	55.928	-0.135	-0.135	0.000	0.000	0.000	0.000
228	X	294	LEU	0	0.003	-0.001	58.412	0.040	0.040	0.000	0.000	0.000	0.000
229	X	295	ASN	0	-0.023	-0.023	57.585	-0.103	-0.103	0.000	0.000	0.000	0.000
230	X	296	ILE	0	-0.009	-0.001	61.705	0.003	0.003	0.000	0.000	0.000	0.000
231	X	297	LYS	1	0.884	0.953	62.985	-5.203	-5.203	0.000	0.000	0.000	0.000
232	X	298	GLU	-1	-0.745	-0.881	67.513	4.487	4.487	0.000	0.000	0.000	0.000
233	X	299	ARG	1	0.907	0.967	71.033	-4.350	-4.350	0.000	0.000	0.000	0.000
234	X	300	ASN	0	0.030	0.032	73.471	-0.053	-0.053	0.000	0.000	0.000	0.000
235	X	301	THR	0	-0.046	-0.024	75.794	-0.023	-0.023	0.000	0.000	0.000	0.000

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