FMO DATABASE

FMODB ID: QY44Y

Calculation Name: 4ZOQ-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZOQ

Chain ID: I

ChEMBL ID:

UniProt ID: Q65DC7

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5273798.408433
FMO2-HF: Nuclear repulsion	5144655.459118
FMO2-HF: Total energy	-129142.949315
FMO2-MP2: Total energy	-129520.570614

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(I:104:VAL)

Summations of interaction energy for fragment #1(I:104:VAL)

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.
0.087	1.52	0.011	-0.628	-0.815	0.001

Interaction energy analysis for fragmet #1(I:104:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.004

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	I	106	SER	0	-0.055	-0.019	3.506	-0.716	0.717	0.011	-0.628	-0.815	0.001
4	I	107	GLY	0	0.049	0.022	5.902	0.406	0.406	0.000	0.000	0.000	0.000
5	I	108	SER	0	-0.079	-0.055	7.717	-0.166	-0.166	0.000	0.000	0.000	0.000
6	I	109	PRO	0	0.036	0.013	11.150	0.067	0.067	0.000	0.000	0.000	0.000
7	I	110	ALA	0	0.015	0.008	14.602	0.019	0.019	0.000	0.000	0.000	0.000
8	I	111	TRP	0	-0.070	-0.022	16.038	-0.008	-0.008	0.000	0.000	0.000	0.000
9	I	112	GLY	0	0.040	0.018	17.336	0.003	0.003	0.000	0.000	0.000	0.000
10	I	113	LEU	0	-0.070	-0.046	16.868	-0.014	-0.014	0.000	0.000	0.000	0.000
11	I	114	ASP	-1	-0.908	-0.960	20.222	0.005	0.005	0.000	0.000	0.000	0.000
12	I	115	GLY	0	-0.023	0.002	16.718	-0.007	-0.007	0.000	0.000	0.000	0.000
13	I	116	ILE	0	-0.027	-0.010	17.079	-0.027	-0.027	0.000	0.000	0.000	0.000
14	I	117	LEU	0	-0.001	-0.023	12.482	0.003	0.003	0.000	0.000	0.000	0.000
15	I	118	GLU	-1	-0.893	-0.959	16.642	-0.097	-0.097	0.000	0.000	0.000	0.000
16	I	119	LEU	0	0.003	0.006	19.690	0.003	0.003	0.000	0.000	0.000	0.000
17	I	120	LYS	1	0.902	0.950	11.558	0.115	0.115	0.000	0.000	0.000	0.000
18	I	121	GLU	-1	-0.893	-0.924	17.609	-0.113	-0.113	0.000	0.000	0.000	0.000
19	I	122	TYR	0	0.002	-0.002	19.977	0.006	0.006	0.000	0.000	0.000	0.000
20	I	123	LEU	0	-0.022	-0.020	17.773	0.013	0.013	0.000	0.000	0.000	0.000
21	I	124	TRP	0	0.015	0.015	18.483	0.005	0.005	0.000	0.000	0.000	0.000
22	I	125	PHE	0	0.017	-0.002	19.218	-0.001	-0.001	0.000	0.000	0.000	0.000
23	I	126	ALA	0	0.024	0.018	17.863	0.006	0.006	0.000	0.000	0.000	0.000
24	I	127	ALA	0	0.013	0.023	14.740	0.016	0.016	0.000	0.000	0.000	0.000
25	I	128	LYS	1	0.915	0.971	15.532	0.027	0.027	0.000	0.000	0.000	0.000
26	I	129	GLN	0	0.019	0.000	17.944	0.007	0.007	0.000	0.000	0.000	0.000
27	I	130	THR	0	-0.009	-0.013	14.395	0.006	0.006	0.000	0.000	0.000	0.000
28	I	131	ASP	-1	-0.901	-0.949	12.972	-0.030	-0.030	0.000	0.000	0.000	0.000
29	I	132	SER	0	-0.061	-0.053	10.425	-0.030	-0.030	0.000	0.000	0.000	0.000
30	I	133	TYR	0	0.011	-0.006	9.929	-0.017	-0.017	0.000	0.000	0.000	0.000
31	I	134	ARG	1	0.931	0.978	7.527	0.332	0.332	0.000	0.000	0.000	0.000
32	I	135	THR	0	0.027	0.012	10.178	0.063	0.063	0.000	0.000	0.000	0.000
33	I	136	TYR	0	-0.040	-0.030	11.293	0.001	0.001	0.000	0.000	0.000	0.000
34	I	137	GLN	0	-0.059	-0.026	7.240	-0.035	-0.035	0.000	0.000	0.000	0.000
35	I	138	ILE	0	-0.116	-0.040	11.402	-0.023	-0.023	0.000	0.000	0.000	0.000
36	I	139	GLU	-1	-0.799	-0.921	14.181	0.182	0.182	0.000	0.000	0.000	0.000
37	I	140	ARG	1	0.883	0.949	13.795	-0.356	-0.356	0.000	0.000	0.000	0.000
38	I	141	GLY	0	-0.028	-0.017	17.198	-0.019	-0.019	0.000	0.000	0.000	0.000
39	I	142	HIS	0	-0.042	-0.041	20.986	0.001	0.001	0.000	0.000	0.000	0.000
40	I	143	PRO	0	0.089	0.046	22.742	-0.013	-0.013	0.000	0.000	0.000	0.000
41	I	144	ASP	-1	-0.937	-0.909	25.652	0.102	0.102	0.000	0.000	0.000	0.000
42	I	145	VAL	0	-0.050	-0.010	26.372	-0.011	-0.011	0.000	0.000	0.000	0.000
43	I	146	LYS	1	0.872	0.937	27.942	-0.065	-0.065	0.000	0.000	0.000	0.000
44	I	147	VAL	0	-0.014	-0.018	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
45	I	148	ALA	0	-0.039	-0.018	30.642	0.000	0.000	0.000	0.000	0.000	0.000
46	I	149	LEU	0	-0.008	-0.011	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
47	I	150	ILE	0	-0.015	-0.001	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
48	I	151	ASP	-1	-0.743	-0.864	34.803	0.030	0.030	0.000	0.000	0.000	0.000
49	I	152	SER	0	-0.041	-0.030	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
50	I	153	GLY	0	0.021	0.018	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
51	I	154	LEU	0	-0.028	-0.034	30.164	0.001	0.001	0.000	0.000	0.000	0.000
52	I	155	ASP	-1	-0.844	-0.920	31.352	0.044	0.044	0.000	0.000	0.000	0.000
53	I	156	LEU	0	-0.016	-0.013	30.953	0.005	0.005	0.000	0.000	0.000	0.000
54	I	157	ASP	-1	-0.836	-0.923	29.833	0.072	0.072	0.000	0.000	0.000	0.000
55	I	158	HIS	0	-0.122	-0.055	24.885	0.007	0.007	0.000	0.000	0.000	0.000
56	I	159	PRO	0	-0.032	-0.023	23.455	0.007	0.007	0.000	0.000	0.000	0.000
57	I	160	ASP	-1	-0.705	-0.831	21.232	0.103	0.103	0.000	0.000	0.000	0.000
58	I	161	LEU	0	-0.022	-0.006	23.018	0.008	0.008	0.000	0.000	0.000	0.000
59	I	162	LYS	1	0.937	0.977	24.615	-0.098	-0.098	0.000	0.000	0.000	0.000
60	I	163	ALA	0	-0.046	-0.027	22.751	-0.002	-0.002	0.000	0.000	0.000	0.000
61	I	164	SER	0	0.042	0.033	23.423	0.005	0.005	0.000	0.000	0.000	0.000
62	I	165	VAL	0	-0.042	-0.005	25.981	-0.008	-0.008	0.000	0.000	0.000	0.000
63	I	166	ASN	0	-0.011	-0.016	29.561	0.004	0.004	0.000	0.000	0.000	0.000
64	I	167	THR	0	0.065	0.036	30.709	-0.003	-0.003	0.000	0.000	0.000	0.000
65	I	168	ASN	0	-0.088	-0.036	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
66	I	169	GLY	0	0.004	0.007	34.965	-0.005	-0.005	0.000	0.000	0.000	0.000
67	I	170	GLY	0	0.036	-0.005	36.124	0.002	0.002	0.000	0.000	0.000	0.000
68	I	171	TRP	0	-0.016	0.013	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
69	I	172	ASN	0	0.044	0.020	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
70	I	173	TYR	0	-0.104	-0.105	41.908	-0.001	-0.001	0.000	0.000	0.000	0.000
71	I	174	ILE	0	-0.084	-0.021	44.617	-0.001	-0.001	0.000	0.000	0.000	0.000
72	I	175	ASP	-1	-0.881	-0.948	46.685	0.023	0.023	0.000	0.000	0.000	0.000
73	I	176	GLY	0	-0.073	-0.022	47.687	0.000	0.000	0.000	0.000	0.000	0.000
74	I	177	LYS	1	0.924	0.965	44.540	-0.028	-0.028	0.000	0.000	0.000	0.000
75	I	178	PRO	0	0.035	0.014	41.184	0.000	0.000	0.000	0.000	0.000	0.000
76	I	179	VAL	0	-0.054	-0.036	37.043	-0.002	-0.002	0.000	0.000	0.000	0.000
77	I	180	SER	0	-0.012	-0.017	39.007	0.001	0.001	0.000	0.000	0.000	0.000
78	I	181	GLY	0	0.024	0.008	36.674	0.000	0.000	0.000	0.000	0.000	0.000
79	I	182	ASP	-1	-0.748	-0.850	34.871	0.032	0.032	0.000	0.000	0.000	0.000
80	I	183	PRO	0	0.012	0.036	37.394	-0.001	-0.001	0.000	0.000	0.000	0.000
81	I	184	THR	0	-0.001	-0.016	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
82	I	185	GLY	0	0.020	0.007	34.868	-0.002	-0.002	0.000	0.000	0.000	0.000
83	I	186	HIS	1	0.841	0.903	33.505	-0.023	-0.023	0.000	0.000	0.000	0.000
84	I	187	GLY	0	0.025	0.010	33.448	0.001	0.001	0.000	0.000	0.000	0.000
85	I	188	THR	0	0.013	-0.028	29.716	0.006	0.006	0.000	0.000	0.000	0.000
86	I	189	GLN	0	-0.042	-0.011	29.087	0.004	0.004	0.000	0.000	0.000	0.000
87	I	190	THR	0	-0.071	-0.037	28.360	0.001	0.001	0.000	0.000	0.000	0.000
88	I	191	ALA	0	0.006	-0.006	28.251	0.004	0.004	0.000	0.000	0.000	0.000
89	I	192	GLY	0	0.067	0.047	24.852	0.009	0.009	0.000	0.000	0.000	0.000
90	I	193	MET	0	-0.063	-0.028	23.518	0.009	0.009	0.000	0.000	0.000	0.000
91	I	194	ILE	0	-0.013	-0.008	23.652	0.003	0.003	0.000	0.000	0.000	0.000
92	I	195	ASN	0	-0.012	-0.002	21.530	0.008	0.008	0.000	0.000	0.000	0.000
93	I	196	ILE	0	-0.001	0.013	17.470	0.017	0.017	0.000	0.000	0.000	0.000
94	I	197	ILE	0	-0.043	-0.004	17.957	0.015	0.015	0.000	0.000	0.000	0.000
95	I	198	ALA	0	-0.035	-0.021	18.561	0.020	0.020	0.000	0.000	0.000	0.000
96	I	199	PRO	0	-0.025	-0.018	16.638	-0.008	-0.008	0.000	0.000	0.000	0.000
97	I	200	ASP	-1	-0.816	-0.915	18.522	0.253	0.253	0.000	0.000	0.000	0.000
98	I	201	VAL	0	-0.101	-0.023	21.404	-0.011	-0.011	0.000	0.000	0.000	0.000
99	I	202	THR	0	-0.031	-0.083	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
100	I	203	ILE	0	-0.058	-0.030	25.800	-0.007	-0.007	0.000	0.000	0.000	0.000
101	I	204	THR	0	0.001	-0.023	29.530	0.001	0.001	0.000	0.000	0.000	0.000
102	I	205	PRO	0	-0.056	0.003	33.314	-0.003	-0.003	0.000	0.000	0.000	0.000
103	I	206	TYR	0	-0.048	-0.061	35.360	0.000	0.000	0.000	0.000	0.000	0.000
104	I	207	GLN	0	0.005	-0.001	38.743	0.000	0.000	0.000	0.000	0.000	0.000
105	I	208	VAL	0	-0.035	-0.030	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
106	I	209	LEU	0	-0.069	-0.027	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
107	I	210	ASP	-1	-0.822	-0.940	42.030	0.022	0.022	0.000	0.000	0.000	0.000
108	I	211	GLU	-1	-0.934	-0.969	43.534	0.013	0.013	0.000	0.000	0.000	0.000
109	I	212	LYS	1	0.924	0.984	45.071	-0.014	-0.014	0.000	0.000	0.000	0.000
110	I	213	GLY	0	-0.016	-0.010	45.084	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	214	GLY	0	0.052	0.006	45.286	0.001	0.001	0.000	0.000	0.000	0.000
112	I	215	ASP	-1	-0.870	-0.930	46.250	0.017	0.017	0.000	0.000	0.000	0.000
113	I	216	SER	0	0.032	-0.010	46.744	0.001	0.001	0.000	0.000	0.000	0.000
114	I	217	TYR	0	-0.054	-0.014	47.127	0.002	0.002	0.000	0.000	0.000	0.000
115	I	218	ASN	0	0.067	0.008	45.676	0.001	0.001	0.000	0.000	0.000	0.000
116	I	219	ILE	0	0.008	0.037	41.770	0.002	0.002	0.000	0.000	0.000	0.000
117	I	220	MET	0	-0.045	-0.024	43.267	0.002	0.002	0.000	0.000	0.000	0.000
118	I	221	LYS	1	0.944	0.984	45.213	-0.024	-0.024	0.000	0.000	0.000	0.000
119	I	222	ALA	0	0.070	0.045	40.860	0.001	0.001	0.000	0.000	0.000	0.000
120	I	223	MET	0	-0.072	-0.027	40.625	0.001	0.001	0.000	0.000	0.000	0.000
121	I	224	VAL	0	-0.042	-0.027	41.351	0.002	0.002	0.000	0.000	0.000	0.000
122	I	225	ASP	-1	-0.807	-0.878	42.659	0.036	0.036	0.000	0.000	0.000	0.000
123	I	226	ALA	0	0.034	0.025	37.523	0.002	0.002	0.000	0.000	0.000	0.000
124	I	227	VAL	0	-0.055	-0.030	38.322	0.003	0.003	0.000	0.000	0.000	0.000
125	I	228	ASN	0	0.010	0.054	40.006	0.002	0.002	0.000	0.000	0.000	0.000
126	I	229	ASP	-1	-0.840	-0.885	38.533	0.047	0.047	0.000	0.000	0.000	0.000
127	I	230	GLY	0	-0.056	-0.033	36.938	0.004	0.004	0.000	0.000	0.000	0.000
128	I	231	HIS	0	-0.007	0.019	33.213	0.007	0.007	0.000	0.000	0.000	0.000
129	I	232	GLU	-1	-0.820	-0.923	31.198	0.075	0.075	0.000	0.000	0.000	0.000
130	I	233	VAL	0	-0.030	-0.014	29.322	-0.004	-0.004	0.000	0.000	0.000	0.000
131	I	234	ILE	0	-0.005	0.008	32.453	0.001	0.001	0.000	0.000	0.000	0.000
132	I	235	ASN	0	0.014	0.004	31.568	-0.002	-0.002	0.000	0.000	0.000	0.000
133	I	236	ILE	0	-0.021	-0.015	33.706	0.000	0.000	0.000	0.000	0.000	0.000
134	I	237	SER	0	-0.021	-0.013	32.685	-0.002	-0.002	0.000	0.000	0.000	0.000
135	I	238	THR	0	0.017	-0.011	35.781	-0.002	-0.002	0.000	0.000	0.000	0.000
136	I	239	GLY	0	0.034	0.023	39.438	0.001	0.001	0.000	0.000	0.000	0.000
137	I	240	SER	0	-0.019	0.006	42.578	-0.001	-0.001	0.000	0.000	0.000	0.000
138	I	241	TYR	0	0.034	-0.001	42.854	0.000	0.000	0.000	0.000	0.000	0.000
139	I	242	THR	0	-0.002	0.007	48.320	0.000	0.000	0.000	0.000	0.000	0.000
140	I	243	SER	0	0.036	0.008	51.212	0.000	0.000	0.000	0.000	0.000	0.000
141	I	244	LEU	0	-0.017	0.000	52.124	0.001	0.001	0.000	0.000	0.000	0.000
142	I	245	ASP	-1	-0.797	-0.904	55.651	0.009	0.009	0.000	0.000	0.000	0.000
143	I	246	ARG	1	0.924	0.944	58.313	-0.010	-0.010	0.000	0.000	0.000	0.000
144	I	247	GLU	-1	-0.906	-0.969	58.366	0.011	0.011	0.000	0.000	0.000	0.000
145	I	248	GLY	0	0.072	0.047	54.880	0.001	0.001	0.000	0.000	0.000	0.000
146	I	249	LYS	1	0.881	0.930	54.057	-0.008	-0.008	0.000	0.000	0.000	0.000
147	I	250	VAL	0	-0.049	-0.011	54.897	0.001	0.001	0.000	0.000	0.000	0.000
148	I	251	LEU	0	0.057	0.037	50.603	0.001	0.001	0.000	0.000	0.000	0.000
149	I	252	MET	0	0.040	0.027	48.605	0.001	0.001	0.000	0.000	0.000	0.000
150	I	253	LYS	1	0.914	0.960	50.288	-0.014	-0.014	0.000	0.000	0.000	0.000
151	I	254	ALA	0	-0.039	-0.024	51.686	0.001	0.001	0.000	0.000	0.000	0.000
152	I	255	TYR	0	0.107	0.021	43.561	0.001	0.001	0.000	0.000	0.000	0.000
153	I	256	GLN	0	-0.022	-0.014	45.550	0.000	0.000	0.000	0.000	0.000	0.000
154	I	257	ARG	1	0.874	0.940	47.344	-0.018	-0.018	0.000	0.000	0.000	0.000
155	I	258	ALA	0	0.071	0.042	45.055	0.001	0.001	0.000	0.000	0.000	0.000
156	I	259	ALA	0	0.049	0.026	42.862	0.002	0.002	0.000	0.000	0.000	0.000
157	I	260	ASN	0	-0.056	-0.042	43.048	0.001	0.001	0.000	0.000	0.000	0.000
158	I	261	TYR	0	-0.075	-0.092	44.296	0.000	0.000	0.000	0.000	0.000	0.000
159	I	262	ALA	0	0.102	0.050	39.524	0.001	0.001	0.000	0.000	0.000	0.000
160	I	263	ALA	0	0.012	0.010	40.203	0.002	0.002	0.000	0.000	0.000	0.000
161	I	264	LYS	1	0.862	0.938	41.243	-0.029	-0.029	0.000	0.000	0.000	0.000
162	I	265	HIS	0	-0.084	-0.041	40.737	0.000	0.000	0.000	0.000	0.000	0.000
163	I	266	GLN	0	-0.033	-0.017	36.891	0.004	0.004	0.000	0.000	0.000	0.000
164	I	267	VAL	0	0.028	0.029	35.513	0.003	0.003	0.000	0.000	0.000	0.000
165	I	268	LEU	0	-0.058	-0.019	31.459	-0.004	-0.004	0.000	0.000	0.000	0.000
166	I	269	VAL	0	0.026	0.011	34.872	0.002	0.002	0.000	0.000	0.000	0.000
167	I	270	PHE	0	0.028	0.014	30.926	-0.002	-0.002	0.000	0.000	0.000	0.000
168	I	271	SER	0	-0.007	-0.004	34.386	0.000	0.000	0.000	0.000	0.000	0.000
169	I	272	SER	0	0.020	0.019	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
170	I	273	ALA	0	0.034	0.012	36.085	-0.001	-0.001	0.000	0.000	0.000	0.000
171	I	274	GLY	0	0.008	0.010	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
172	I	275	ASN	0	-0.005	0.009	36.260	0.000	0.000	0.000	0.000	0.000	0.000
173	I	276	LYS	1	0.927	0.962	39.691	-0.007	-0.007	0.000	0.000	0.000	0.000
174	I	277	GLY	0	0.096	0.070	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
175	I	278	VAL	0	-0.049	-0.012	42.172	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	279	ASN	0	0.069	0.029	43.494	0.002	0.002	0.000	0.000	0.000	0.000
177	I	280	LEU	0	0.027	-0.018	42.046	0.000	0.000	0.000	0.000	0.000	0.000
178	I	281	ASP	-1	-0.882	-0.946	45.890	0.007	0.007	0.000	0.000	0.000	0.000
179	I	282	GLU	-1	-0.978	-1.001	48.270	0.000	0.000	0.000	0.000	0.000	0.000
180	I	283	MET	0	-0.016	0.009	46.972	0.000	0.000	0.000	0.000	0.000	0.000
181	I	284	ARG	1	0.944	0.983	50.110	-0.009	-0.009	0.000	0.000	0.000	0.000
182	I	285	LYS	1	0.907	0.951	51.806	-0.002	-0.002	0.000	0.000	0.000	0.000
183	I	286	THR	0	-0.005	0.003	53.773	0.000	0.000	0.000	0.000	0.000	0.000
184	I	287	GLU	-1	-0.916	-0.971	51.813	0.004	0.004	0.000	0.000	0.000	0.000
185	I	288	ASN	0	-0.059	-0.011	54.883	0.001	0.001	0.000	0.000	0.000	0.000
186	I	289	LYS	1	0.905	0.954	50.849	-0.005	-0.005	0.000	0.000	0.000	0.000
187	I	290	VAL	0	-0.023	-0.014	47.433	0.000	0.000	0.000	0.000	0.000	0.000
188	I	291	HIS	0	0.013	-0.002	40.447	0.000	0.000	0.000	0.000	0.000	0.000
189	I	292	LEU	0	-0.044	-0.011	44.583	0.001	0.001	0.000	0.000	0.000	0.000
190	I	293	PRO	0	0.069	0.014	40.565	0.000	0.000	0.000	0.000	0.000	0.000
191	I	294	SER	0	0.000	-0.010	39.815	0.000	0.000	0.000	0.000	0.000	0.000
192	I	295	ALA	0	0.027	0.016	41.108	0.000	0.000	0.000	0.000	0.000	0.000
193	I	296	LEU	0	-0.117	-0.037	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
194	I	297	LYS	1	0.969	0.982	42.763	-0.020	-0.020	0.000	0.000	0.000	0.000
195	I	298	HIS	0	-0.079	-0.067	40.623	0.000	0.000	0.000	0.000	0.000	0.000
196	I	299	VAL	0	0.005	0.026	38.600	0.003	0.003	0.000	0.000	0.000	0.000
197	I	300	VAL	0	0.002	0.013	33.345	-0.002	-0.002	0.000	0.000	0.000	0.000
198	I	301	SER	0	-0.016	-0.009	35.721	0.001	0.001	0.000	0.000	0.000	0.000
199	I	302	VAL	0	-0.022	-0.006	30.694	-0.001	-0.001	0.000	0.000	0.000	0.000
200	I	303	GLY	0	0.057	0.017	33.782	0.000	0.000	0.000	0.000	0.000	0.000
201	I	304	SER	0	-0.018	-0.030	31.046	0.002	0.002	0.000	0.000	0.000	0.000
202	I	305	ASN	0	-0.013	-0.010	26.505	0.003	0.003	0.000	0.000	0.000	0.000
203	I	306	MET	0	0.033	0.023	29.059	0.003	0.003	0.000	0.000	0.000	0.000
204	I	307	LYS	1	0.963	0.989	23.155	0.056	0.056	0.000	0.000	0.000	0.000
205	I	308	SER	0	-0.083	-0.080	25.431	-0.003	-0.003	0.000	0.000	0.000	0.000
206	I	309	ASN	0	-0.027	-0.023	25.372	0.000	0.000	0.000	0.000	0.000	0.000
207	I	310	ASN	0	-0.001	0.015	28.668	0.004	0.004	0.000	0.000	0.000	0.000
208	I	311	ILE	0	-0.041	-0.016	31.757	0.001	0.001	0.000	0.000	0.000	0.000
209	I	312	SER	0	0.000	-0.022	32.075	-0.003	-0.003	0.000	0.000	0.000	0.000
210	I	313	PRO	0	0.042	0.020	34.282	0.002	0.002	0.000	0.000	0.000	0.000
211	I	314	TYR	0	-0.012	0.014	32.341	0.003	0.003	0.000	0.000	0.000	0.000
212	I	315	SER	0	-0.022	-0.008	35.433	0.003	0.003	0.000	0.000	0.000	0.000
213	I	316	ASN	0	-0.045	-0.028	37.495	-0.003	-0.003	0.000	0.000	0.000	0.000
214	I	317	GLN	0	0.039	0.022	38.890	0.001	0.001	0.000	0.000	0.000	0.000
215	I	318	GLY	0	0.020	0.005	40.874	0.000	0.000	0.000	0.000	0.000	0.000
216	I	319	ARG	1	0.871	0.925	41.174	-0.005	-0.005	0.000	0.000	0.000	0.000
217	I	320	GLU	-1	-0.825	-0.910	40.732	0.014	0.014	0.000	0.000	0.000	0.000
218	I	321	ILE	0	0.002	0.030	35.805	0.002	0.002	0.000	0.000	0.000	0.000
219	I	322	GLU	-1	-0.892	-0.950	35.100	0.022	0.022	0.000	0.000	0.000	0.000
220	I	323	PHE	0	-0.020	-0.005	30.362	0.001	0.001	0.000	0.000	0.000	0.000
221	I	324	THR	0	0.037	0.031	29.201	0.000	0.000	0.000	0.000	0.000	0.000
222	I	325	ALA	0	-0.012	0.000	26.370	0.003	0.003	0.000	0.000	0.000	0.000
223	I	326	PRO	0	0.004	0.018	23.363	-0.002	-0.002	0.000	0.000	0.000	0.000
224	I	327	GLY	0	0.046	0.033	26.207	0.004	0.004	0.000	0.000	0.000	0.000
225	I	328	GLY	0	0.024	0.018	28.771	0.000	0.000	0.000	0.000	0.000	0.000
226	I	329	TYR	0	-0.047	-0.076	29.372	0.004	0.004	0.000	0.000	0.000	0.000
227	I	330	LEU	0	0.028	0.027	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
228	I	331	GLY	0	0.054	0.021	32.910	-0.003	-0.003	0.000	0.000	0.000	0.000
229	I	332	GLU	-1	-0.858	-0.906	31.156	-0.023	-0.023	0.000	0.000	0.000	0.000
230	I	333	THR	0	0.004	-0.023	34.334	0.001	0.001	0.000	0.000	0.000	0.000
231	I	334	TYR	0	-0.010	0.029	36.758	0.001	0.001	0.000	0.000	0.000	0.000
232	I	335	ASP	-1	-0.823	-0.904	38.511	-0.009	-0.009	0.000	0.000	0.000	0.000
233	I	336	GLN	0	-0.065	-0.046	41.190	0.000	0.000	0.000	0.000	0.000	0.000
234	I	337	ASP	-1	-0.757	-0.869	39.169	-0.024	-0.024	0.000	0.000	0.000	0.000
235	I	338	GLY	0	-0.005	0.007	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
236	I	339	MET	0	-0.088	-0.042	37.024	-0.001	-0.001	0.000	0.000	0.000	0.000
237	I	340	VAL	0	-0.011	-0.003	33.254	0.000	0.000	0.000	0.000	0.000	0.000
238	I	341	ARG	1	0.739	0.875	30.728	0.026	0.026	0.000	0.000	0.000	0.000
239	I	342	VAL	0	0.087	0.031	27.919	0.002	0.002	0.000	0.000	0.000	0.000
240	I	343	THR	0	-0.032	-0.013	25.122	0.004	0.004	0.000	0.000	0.000	0.000
241	I	344	ASP	-1	-0.855	-0.947	25.823	-0.035	-0.035	0.000	0.000	0.000	0.000
242	I	345	LEU	0	-0.044	0.003	28.304	0.005	0.005	0.000	0.000	0.000	0.000
243	I	346	VAL	0	-0.024	-0.004	25.150	-0.004	-0.004	0.000	0.000	0.000	0.000
244	I	347	LEU	0	0.009	0.003	22.096	0.002	0.002	0.000	0.000	0.000	0.000
245	I	348	THR	0	-0.059	-0.051	24.805	0.007	0.007	0.000	0.000	0.000	0.000
246	I	349	THR	0	0.065	0.035	24.220	-0.002	-0.002	0.000	0.000	0.000	0.000
247	I	350	TYR	0	-0.013	-0.028	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
248	I	351	PRO	0	0.020	-0.001	29.904	0.003	0.003	0.000	0.000	0.000	0.000
249	I	352	LYS	1	0.940	0.963	28.701	-0.059	-0.059	0.000	0.000	0.000	0.000
250	I	353	GLY	0	-0.078	-0.029	31.012	-0.003	-0.003	0.000	0.000	0.000	0.000
251	I	354	LYS	1	0.823	0.918	34.053	-0.020	-0.020	0.000	0.000	0.000	0.000
252	I	355	ASP	-1	-0.907	-0.951	34.244	0.009	0.009	0.000	0.000	0.000	0.000
253	I	356	ASN	0	-0.065	-0.038	30.227	0.000	0.000	0.000	0.000	0.000	0.000
254	I	357	THR	0	0.001	-0.001	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
255	I	358	ALA	0	0.065	0.014	34.502	-0.001	-0.001	0.000	0.000	0.000	0.000
256	I	359	LEU	0	-0.005	0.007	31.899	-0.003	-0.003	0.000	0.000	0.000	0.000
257	I	360	ASP	-1	-0.694	-0.837	30.436	-0.004	-0.004	0.000	0.000	0.000	0.000
258	I	361	GLN	0	-0.008	-0.011	30.367	-0.004	-0.004	0.000	0.000	0.000	0.000
259	I	362	MET	0	-0.033	-0.008	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
260	I	363	LEU	0	-0.057	-0.020	27.923	-0.004	-0.004	0.000	0.000	0.000	0.000
261	I	364	ASN	0	-0.067	-0.031	26.742	0.000	0.000	0.000	0.000	0.000	0.000
262	I	365	ILE	0	-0.003	0.007	25.738	0.000	0.000	0.000	0.000	0.000	0.000
263	I	366	PRO	0	0.020	0.031	24.368	0.002	0.002	0.000	0.000	0.000	0.000
264	I	367	LYS	1	0.960	0.960	27.588	-0.011	-0.011	0.000	0.000	0.000	0.000
265	I	368	GLY	0	0.023	0.017	27.541	0.003	0.003	0.000	0.000	0.000	0.000
266	I	369	TYR	0	-0.047	-0.046	22.268	0.005	0.005	0.000	0.000	0.000	0.000
267	I	370	SER	0	-0.073	-0.054	27.235	-0.004	-0.004	0.000	0.000	0.000	0.000
268	I	371	LEU	0	-0.001	0.026	26.254	0.003	0.003	0.000	0.000	0.000	0.000
269	I	372	SER	0	-0.026	-0.011	29.017	0.000	0.000	0.000	0.000	0.000	0.000
270	I	373	TYR	0	0.024	-0.001	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
271	I	374	GLY	0	0.023	0.015	31.614	0.002	0.002	0.000	0.000	0.000	0.000
272	I	375	THR	0	0.008	-0.024	31.738	0.003	0.003	0.000	0.000	0.000	0.000
273	I	376	SER	0	-0.031	-0.023	32.857	0.002	0.002	0.000	0.000	0.000	0.000
274	I	377	LEU	0	0.036	0.033	28.525	0.005	0.005	0.000	0.000	0.000	0.000
275	I	378	ALA	0	0.001	0.017	28.026	0.003	0.003	0.000	0.000	0.000	0.000
276	I	379	ALA	0	0.028	-0.010	28.622	0.004	0.004	0.000	0.000	0.000	0.000
277	I	380	PRO	0	0.036	0.025	27.774	0.003	0.003	0.000	0.000	0.000	0.000
278	I	381	GLN	0	0.043	0.005	24.032	0.008	0.008	0.000	0.000	0.000	0.000
279	I	382	VAL	0	0.002	0.023	24.836	0.006	0.006	0.000	0.000	0.000	0.000
280	I	383	ALA	0	-0.008	0.002	27.252	0.005	0.005	0.000	0.000	0.000	0.000
281	I	384	GLY	0	0.034	0.005	24.328	0.006	0.006	0.000	0.000	0.000	0.000
282	I	385	THR	0	-0.003	-0.019	22.612	0.010	0.010	0.000	0.000	0.000	0.000
283	I	386	ALA	0	-0.042	-0.029	23.838	0.005	0.005	0.000	0.000	0.000	0.000
284	I	387	ALA	0	0.007	0.007	24.882	0.002	0.002	0.000	0.000	0.000	0.000
285	I	388	LEU	0	0.022	0.030	18.746	0.004	0.004	0.000	0.000	0.000	0.000
286	I	389	VAL	0	-0.007	0.002	22.502	0.006	0.006	0.000	0.000	0.000	0.000
287	I	390	ILE	0	-0.064	-0.038	24.419	0.000	0.000	0.000	0.000	0.000	0.000
288	I	391	SER	0	0.020	0.006	22.520	-0.001	-0.001	0.000	0.000	0.000	0.000
289	I	392	GLU	-1	-0.692	-0.846	19.459	0.139	0.139	0.000	0.000	0.000	0.000
290	I	393	TYR	0	-0.058	-0.047	22.647	-0.007	-0.007	0.000	0.000	0.000	0.000
291	I	394	ARG	1	0.871	0.925	26.143	-0.098	-0.098	0.000	0.000	0.000	0.000
292	I	395	GLU	-1	-0.847	-0.905	20.226	0.195	0.195	0.000	0.000	0.000	0.000
293	I	396	ARG	1	0.842	0.933	19.504	-0.126	-0.126	0.000	0.000	0.000	0.000
294	I	397	HIS	0	-0.113	-0.065	25.342	-0.010	-0.010	0.000	0.000	0.000	0.000
295	I	398	HIS	0	-0.014	0.010	26.568	-0.007	-0.007	0.000	0.000	0.000	0.000
296	I	399	ARG	1	0.921	0.970	30.269	-0.068	-0.068	0.000	0.000	0.000	0.000
297	I	400	LYS	1	0.963	0.978	30.930	-0.064	-0.064	0.000	0.000	0.000	0.000
298	I	401	PRO	0	-0.013	0.016	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
299	I	402	SER	0	0.001	-0.016	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
300	I	403	ALA	0	0.107	0.031	33.614	0.002	0.002	0.000	0.000	0.000	0.000
301	I	404	LYS	1	0.945	0.962	34.179	-0.030	-0.030	0.000	0.000	0.000	0.000
302	I	405	GLN	0	-0.018	0.006	31.750	-0.001	-0.001	0.000	0.000	0.000	0.000
303	I	406	VAL	0	0.076	0.049	28.320	0.000	0.000	0.000	0.000	0.000	0.000
304	I	407	HIS	0	-0.068	-0.040	29.780	0.000	0.000	0.000	0.000	0.000	0.000
305	I	408	HIS	0	-0.023	-0.021	31.232	-0.004	-0.004	0.000	0.000	0.000	0.000
306	I	409	ILE	0	0.015	0.009	25.559	-0.004	-0.004	0.000	0.000	0.000	0.000
307	I	410	LEU	0	0.008	0.016	26.342	-0.002	-0.002	0.000	0.000	0.000	0.000
308	I	411	ARG	1	0.915	0.964	28.311	-0.025	-0.025	0.000	0.000	0.000	0.000
309	I	412	LYS	1	0.862	0.926	29.142	-0.021	-0.021	0.000	0.000	0.000	0.000
310	I	413	SER	0	0.026	0.011	24.034	-0.003	-0.003	0.000	0.000	0.000	0.000
311	I	414	ALA	0	-0.027	-0.004	25.125	-0.002	-0.002	0.000	0.000	0.000	0.000
312	I	415	LEU	0	-0.081	-0.050	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
313	I	416	ASP	-1	-0.850	-0.922	27.403	-0.002	-0.002	0.000	0.000	0.000	0.000
314	I	417	LEU	0	-0.035	-0.008	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
315	I	418	GLY	0	0.029	0.017	32.128	0.002	0.002	0.000	0.000	0.000	0.000
316	I	419	LYS	1	0.876	0.931	35.682	0.004	0.004	0.000	0.000	0.000	0.000
317	I	420	PRO	0	0.047	0.031	36.054	0.001	0.001	0.000	0.000	0.000	0.000
318	I	421	GLY	0	-0.011	-0.007	35.815	0.001	0.001	0.000	0.000	0.000	0.000
319	I	422	LYS	1	0.874	0.957	36.461	-0.011	-0.011	0.000	0.000	0.000	0.000
320	I	423	ASP	-1	-0.805	-0.906	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
321	I	424	VAL	0	-0.068	-0.050	38.648	0.001	0.001	0.000	0.000	0.000	0.000
322	I	425	ILE	0	-0.019	-0.003	35.974	0.001	0.001	0.000	0.000	0.000	0.000
323	I	426	TYR	0	0.028	0.009	32.141	0.001	0.001	0.000	0.000	0.000	0.000
324	I	427	GLY	0	0.029	0.032	33.711	0.002	0.002	0.000	0.000	0.000	0.000
325	I	428	TYR	0	-0.141	-0.107	32.772	-0.001	-0.001	0.000	0.000	0.000	0.000
326	I	429	GLY	0	0.066	0.044	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
327	I	430	GLU	-1	-0.887	-0.961	24.835	-0.003	-0.003	0.000	0.000	0.000	0.000
328	I	431	VAL	0	-0.015	-0.001	24.413	0.000	0.000	0.000	0.000	0.000	0.000
329	I	432	ARG	1	0.914	0.963	20.701	-0.001	-0.001	0.000	0.000	0.000	0.000
330	I	433	ALA	0	0.070	0.031	19.083	0.001	0.001	0.000	0.000	0.000	0.000
331	I	434	TYR	0	0.047	0.004	15.798	0.003	0.003	0.000	0.000	0.000	0.000
332	I	435	GLN	0	-0.016	-0.005	17.697	0.005	0.005	0.000	0.000	0.000	0.000
333	I	436	ALA	0	-0.017	-0.005	20.565	0.000	0.000	0.000	0.000	0.000	0.000
334	I	437	LEU	0	0.020	0.000	17.234	-0.004	-0.004	0.000	0.000	0.000	0.000
335	I	438	LYS	1	0.886	0.961	18.089	-0.006	-0.006	0.000	0.000	0.000	0.000
336	I	439	MET	0	-0.118	-0.056	19.635	-0.008	-0.008	0.000	0.000	0.000	0.000
337	I	440	MET	0	-0.069	0.000	22.168	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:104:VAL)