FMO DATABASE

FMODB ID: V56Z1

Calculation Name: 4ZNC-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZNC

Chain ID: F

ChEMBL ID:

UniProt ID: P01860

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	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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007079.201167
FMO2-HF: Nuclear repulsion	1928964.253985
FMO2-HF: Total energy	-78114.947183
FMO2-MP2: Total energy	-78341.155665

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(F:240:VAL)

Summations of interaction energy for fragment #1(F:240: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.
-14.783	-5.244	11.017	-7.127	-13.426	-8.673617379884E-19

Interaction energy analysis for fragmet #1(F:240: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 : 0.013

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	F	242	LEU	0	-0.008	-0.006	3.878	-1.126	0.597	-0.019	-0.811	-0.893	0.003
4	F	243	PHE	0	0.000	-0.002	6.566	-0.058	-0.058	0.000	0.000	0.000	0.000
5	F	244	PRO	0	0.033	0.021	10.112	-0.028	-0.028	0.000	0.000	0.000	0.000
6	F	245	PRO	0	-0.012	0.008	13.507	0.039	0.039	0.000	0.000	0.000	0.000
7	F	246	LYS	1	0.840	0.895	16.322	-0.249	-0.249	0.000	0.000	0.000	0.000
8	F	247	PRO	0	0.075	0.035	18.716	-0.016	-0.016	0.000	0.000	0.000	0.000
9	F	248	LYS	1	0.874	0.920	21.637	-0.124	-0.124	0.000	0.000	0.000	0.000
10	F	249	ASP	-1	-0.784	-0.875	20.676	0.163	0.163	0.000	0.000	0.000	0.000
11	F	250	THR	0	-0.079	-0.044	19.757	-0.012	-0.012	0.000	0.000	0.000	0.000
12	F	251	LEU	0	-0.020	0.016	22.528	-0.011	-0.011	0.000	0.000	0.000	0.000
13	F	252	MET	0	-0.020	0.004	26.207	-0.008	-0.008	0.000	0.000	0.000	0.000
14	F	253	ILE	0	0.062	0.024	26.806	0.006	0.006	0.000	0.000	0.000	0.000
15	F	254	SER	0	-0.032	-0.008	28.657	0.001	0.001	0.000	0.000	0.000	0.000
16	F	255	ARG	1	0.804	0.884	22.101	-0.142	-0.142	0.000	0.000	0.000	0.000
17	F	256	THR	0	0.020	-0.003	20.545	-0.011	-0.011	0.000	0.000	0.000	0.000
18	F	257	PRO	0	-0.002	0.028	18.833	0.021	0.021	0.000	0.000	0.000	0.000
19	F	258	GLU	-1	-0.870	-0.948	14.831	0.232	0.232	0.000	0.000	0.000	0.000
20	F	259	VAL	0	0.005	0.018	9.796	0.021	0.021	0.000	0.000	0.000	0.000
21	F	260	THR	0	-0.007	-0.005	8.702	-0.005	-0.005	0.000	0.000	0.000	0.000
22	F	261	CYS	0	-0.062	-0.024	4.218	-0.371	-0.086	0.010	-0.053	-0.241	0.000
23	F	262	VAL	0	0.011	0.008	4.755	-0.469	-0.275	-0.001	-0.041	-0.151	0.000
24	F	263	VAL	0	-0.023	-0.017	2.423	-1.326	1.342	3.599	-2.914	-3.352	-0.016
25	F	264	VAL	0	0.002	0.001	2.479	-5.196	-4.241	2.665	-1.278	-2.341	0.010
26	F	265	ASP	-1	-0.917	-0.970	4.104	-2.618	-2.382	-0.001	-0.051	-0.184	0.000
27	F	266	VAL	0	-0.055	-0.030	6.148	-0.267	-0.267	0.000	0.000	0.000	0.000
28	F	267	SER	0	0.014	0.006	8.162	-0.024	-0.024	0.000	0.000	0.000	0.000
29	F	268	HIS	0	-0.046	-0.025	10.833	0.038	0.038	0.000	0.000	0.000	0.000
30	F	269	GLU	-1	-0.899	-0.956	14.279	-0.142	-0.142	0.000	0.000	0.000	0.000
31	F	270	ASP	-1	-0.805	-0.876	12.968	-0.237	-0.237	0.000	0.000	0.000	0.000
32	F	271	PRO	0	0.033	0.030	11.656	-0.053	-0.053	0.000	0.000	0.000	0.000
33	F	272	GLU	-1	-0.966	-0.981	11.874	-0.058	-0.058	0.000	0.000	0.000	0.000
34	F	273	VAL	0	-0.051	-0.020	6.546	-0.099	-0.099	0.000	0.000	0.000	0.000
35	F	274	GLN	0	-0.034	-0.015	9.094	0.086	0.086	0.000	0.000	0.000	0.000
36	F	275	PHE	0	0.019	-0.013	5.366	-0.198	-0.198	0.000	0.000	0.000	0.000
37	F	276	LYS	1	0.809	0.896	8.331	0.248	0.248	0.000	0.000	0.000	0.000
38	F	277	TRP	0	0.049	0.009	8.780	-0.058	-0.058	0.000	0.000	0.000	0.000
39	F	278	TYR	0	-0.072	-0.067	10.023	-0.025	-0.025	0.000	0.000	0.000	0.000
40	F	279	VAL	0	0.023	0.010	12.885	0.016	0.016	0.000	0.000	0.000	0.000
41	F	280	ASP	-1	-0.822	-0.908	15.681	-0.029	-0.029	0.000	0.000	0.000	0.000
42	F	281	GLY	0	-0.016	-0.003	15.259	-0.007	-0.007	0.000	0.000	0.000	0.000
43	F	282	VAL	0	-0.010	-0.002	16.277	-0.015	-0.015	0.000	0.000	0.000	0.000
44	F	283	GLU	-1	-0.785	-0.870	13.966	-0.165	-0.165	0.000	0.000	0.000	0.000
45	F	284	VAL	0	-0.047	-0.024	14.329	0.015	0.015	0.000	0.000	0.000	0.000
46	F	285	HIS	0	0.029	-0.001	14.739	-0.004	-0.004	0.000	0.000	0.000	0.000
47	F	286	ASN	0	-0.048	-0.018	16.804	-0.008	-0.008	0.000	0.000	0.000	0.000
48	F	287	ALA	0	-0.013	0.009	12.306	0.019	0.019	0.000	0.000	0.000	0.000
49	F	288	LYS	1	0.924	0.957	13.563	-0.125	-0.125	0.000	0.000	0.000	0.000
50	F	289	THR	0	0.037	0.012	10.555	0.036	0.036	0.000	0.000	0.000	0.000
51	F	290	LYS	1	0.945	0.984	12.017	-0.378	-0.378	0.000	0.000	0.000	0.000
52	F	291	PRO	0	0.049	0.036	11.819	0.103	0.103	0.000	0.000	0.000	0.000
53	F	302	VAL	0	0.054	0.036	7.323	-0.146	-0.146	0.000	0.000	0.000	0.000
54	F	303	VAL	0	-0.071	-0.040	6.557	0.492	0.492	0.000	0.000	0.000	0.000
55	F	304	SER	0	0.014	0.012	7.735	-0.244	-0.244	0.000	0.000	0.000	0.000
56	F	305	VAL	0	-0.016	-0.019	9.191	0.085	0.085	0.000	0.000	0.000	0.000
57	F	306	LEU	0	0.020	0.021	11.781	-0.049	-0.049	0.000	0.000	0.000	0.000
58	F	307	THR	0	0.016	0.008	13.376	0.008	0.008	0.000	0.000	0.000	0.000
59	F	308	VAL	0	-0.004	-0.005	15.415	-0.020	-0.020	0.000	0.000	0.000	0.000
60	F	309	LEU	0	0.006	0.005	18.273	0.006	0.006	0.000	0.000	0.000	0.000
61	F	310	HIS	0	0.012	0.006	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
62	F	311	GLN	0	0.028	0.004	23.190	0.005	0.005	0.000	0.000	0.000	0.000
63	F	312	ASP	-1	-0.807	-0.905	20.452	0.016	0.016	0.000	0.000	0.000	0.000
64	F	313	TRP	0	0.023	0.015	14.404	-0.002	-0.002	0.000	0.000	0.000	0.000
65	F	314	LEU	0	0.003	0.002	19.870	-0.005	-0.005	0.000	0.000	0.000	0.000
66	F	315	ASN	0	-0.068	-0.043	23.064	-0.006	-0.006	0.000	0.000	0.000	0.000
67	F	316	GLY	0	-0.040	-0.012	19.631	-0.007	-0.007	0.000	0.000	0.000	0.000
68	F	317	LYS	1	0.847	0.937	18.167	-0.001	-0.001	0.000	0.000	0.000	0.000
69	F	318	GLU	-1	-0.835	-0.880	14.148	-0.022	-0.022	0.000	0.000	0.000	0.000
70	F	319	TYR	0	-0.029	-0.028	12.020	-0.008	-0.008	0.000	0.000	0.000	0.000
71	F	320	LYS	1	0.851	0.913	8.548	0.259	0.259	0.000	0.000	0.000	0.000
72	F	322	LYS	1	0.874	0.926	5.555	0.409	0.409	0.000	0.000	0.000	0.000
73	F	323	VAL	0	0.019	0.003	2.354	-0.780	-0.052	1.140	-0.376	-1.492	-0.002
74	F	324	SER	0	-0.010	-0.019	4.766	-0.349	-0.295	-0.001	-0.004	-0.049	0.000
75	F	325	ASN	0	0.022	0.009	7.619	0.227	0.227	0.000	0.000	0.000	0.000
76	F	326	LYS	1	0.847	0.914	9.383	0.225	0.225	0.000	0.000	0.000	0.000
77	F	327	ALA	0	0.003	0.019	9.976	0.034	0.034	0.000	0.000	0.000	0.000
78	F	328	LEU	0	0.016	-0.010	5.069	-0.192	-0.192	0.000	0.000	0.000	0.000
79	F	329	PRO	0	-0.034	-0.011	8.250	0.103	0.103	0.000	0.000	0.000	0.000
80	F	330	ALA	0	0.012	-0.002	8.852	0.121	0.121	0.000	0.000	0.000	0.000
81	F	331	PRO	0	-0.009	0.009	6.702	-0.195	-0.195	0.000	0.000	0.000	0.000
82	F	332	ILE	0	-0.005	-0.001	2.326	-1.061	-0.326	2.225	-0.592	-2.368	0.001
83	F	333	GLU	-1	-0.787	-0.871	3.800	-0.744	-0.345	0.006	-0.126	-0.279	-0.001
84	F	334	LYS	1	0.870	0.934	2.525	-0.514	0.989	1.395	-0.880	-2.019	0.005
85	F	335	THR	0	0.030	-0.001	5.243	-0.061	-0.002	-0.001	-0.001	-0.057	0.000
86	F	336	ILE	0	-0.031	-0.009	8.769	0.004	0.004	0.000	0.000	0.000	0.000
87	F	337	SER	0	0.007	-0.018	11.182	0.001	0.001	0.000	0.000	0.000	0.000
88	F	338	LYS	1	0.787	0.883	14.997	-0.037	-0.037	0.000	0.000	0.000	0.000
89	F	339	THR	0	-0.035	-0.030	17.962	-0.015	-0.015	0.000	0.000	0.000	0.000
90	F	340	LYS	1	0.888	0.943	17.450	0.011	0.011	0.000	0.000	0.000	0.000
91	F	341	GLY	0	0.028	0.014	21.675	0.001	0.001	0.000	0.000	0.000	0.000
92	F	342	GLN	0	-0.036	-0.022	25.370	-0.001	-0.001	0.000	0.000	0.000	0.000
93	F	343	PRO	0	0.029	0.017	27.069	0.003	0.003	0.000	0.000	0.000	0.000
94	F	344	ARG	1	0.754	0.862	28.966	-0.038	-0.038	0.000	0.000	0.000	0.000
95	F	345	GLU	-1	-0.851	-0.931	30.991	0.045	0.045	0.000	0.000	0.000	0.000
96	F	346	PRO	0	-0.058	-0.020	30.470	-0.001	-0.001	0.000	0.000	0.000	0.000
97	F	347	GLN	0	-0.013	0.006	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
98	F	348	VAL	0	-0.004	-0.015	34.637	0.003	0.003	0.000	0.000	0.000	0.000
99	F	349	TYR	0	-0.002	-0.008	37.237	-0.004	-0.004	0.000	0.000	0.000	0.000
100	F	350	THR	0	-0.001	-0.004	39.063	0.003	0.003	0.000	0.000	0.000	0.000
101	F	351	LEU	0	-0.023	-0.016	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000
102	F	352	PRO	0	0.006	0.007	42.040	0.003	0.003	0.000	0.000	0.000	0.000
103	F	353	PRO	0	0.042	0.027	43.731	0.000	0.000	0.000	0.000	0.000	0.000
104	F	354	SER	0	0.023	0.012	44.765	-0.004	-0.004	0.000	0.000	0.000	0.000
105	F	355	ARG	1	0.999	0.984	46.789	-0.033	-0.033	0.000	0.000	0.000	0.000
106	F	356	GLU	-1	-0.858	-0.932	47.844	0.038	0.038	0.000	0.000	0.000	0.000
107	F	357	GLU	-1	-0.849	-0.882	41.790	0.063	0.063	0.000	0.000	0.000	0.000
108	F	358	MET	0	-0.013	0.010	46.504	0.002	0.002	0.000	0.000	0.000	0.000
109	F	359	THR	0	-0.004	-0.008	48.769	0.000	0.000	0.000	0.000	0.000	0.000
110	F	360	LYS	1	0.906	0.958	43.771	-0.053	-0.053	0.000	0.000	0.000	0.000
111	F	361	ASN	0	0.006	-0.013	44.423	-0.003	-0.003	0.000	0.000	0.000	0.000
112	F	362	GLN	0	-0.018	-0.001	39.731	0.002	0.002	0.000	0.000	0.000	0.000
113	F	363	VAL	0	-0.055	-0.021	42.891	-0.002	-0.002	0.000	0.000	0.000	0.000
114	F	364	SER	0	0.005	-0.043	39.395	0.006	0.006	0.000	0.000	0.000	0.000
115	F	365	LEU	0	-0.024	0.014	39.615	-0.004	-0.004	0.000	0.000	0.000	0.000
116	F	366	THR	0	-0.005	-0.009	37.150	0.006	0.006	0.000	0.000	0.000	0.000
117	F	367	CYS	0	-0.054	-0.029	35.277	-0.005	-0.005	0.000	0.000	0.000	0.000
118	F	368	LEU	0	-0.011	0.017	34.900	0.004	0.004	0.000	0.000	0.000	0.000
119	F	369	VAL	0	0.028	0.004	31.632	-0.003	-0.003	0.000	0.000	0.000	0.000
120	F	370	LYS	1	0.885	0.910	32.731	-0.040	-0.040	0.000	0.000	0.000	0.000
121	F	371	GLY	0	0.022	0.032	32.968	-0.002	-0.002	0.000	0.000	0.000	0.000
122	F	372	PHE	0	-0.007	0.009	26.401	-0.004	-0.004	0.000	0.000	0.000	0.000
123	F	373	TYR	0	0.028	-0.001	23.308	0.003	0.003	0.000	0.000	0.000	0.000
124	F	374	PRO	0	0.037	0.029	22.484	-0.003	-0.003	0.000	0.000	0.000	0.000
125	F	375	SER	0	0.004	-0.005	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
126	F	376	ASP	-1	-0.862	-0.933	19.969	0.106	0.106	0.000	0.000	0.000	0.000
127	F	377	ILE	0	-0.012	0.004	22.458	-0.008	-0.008	0.000	0.000	0.000	0.000
128	F	378	ALA	0	-0.037	-0.018	23.986	0.016	0.016	0.000	0.000	0.000	0.000
129	F	379	VAL	0	0.008	-0.006	26.104	-0.011	-0.011	0.000	0.000	0.000	0.000
130	F	380	GLU	-1	-0.809	-0.874	28.502	0.124	0.124	0.000	0.000	0.000	0.000
131	F	381	TRP	0	0.040	-0.002	31.158	-0.010	-0.010	0.000	0.000	0.000	0.000
132	F	382	GLU	-1	-0.777	-0.829	34.670	0.079	0.079	0.000	0.000	0.000	0.000
133	F	383	SER	0	-0.011	-0.024	37.376	-0.004	-0.004	0.000	0.000	0.000	0.000
134	F	384	SER	0	-0.028	-0.012	41.075	0.000	0.000	0.000	0.000	0.000	0.000
135	F	385	GLY	0	0.014	0.021	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
136	F	386	GLN	0	-0.058	-0.033	38.081	0.004	0.004	0.000	0.000	0.000	0.000
137	F	387	PRO	0	0.026	0.017	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
138	F	388	GLU	-1	-0.784	-0.888	35.049	0.074	0.074	0.000	0.000	0.000	0.000
139	F	389	ASN	0	-0.036	-0.019	33.511	0.013	0.013	0.000	0.000	0.000	0.000
140	F	390	ASN	0	-0.008	-0.013	33.250	0.001	0.001	0.000	0.000	0.000	0.000
141	F	391	TYR	0	0.012	0.014	28.695	-0.005	-0.005	0.000	0.000	0.000	0.000
142	F	392	ASN	0	-0.038	-0.008	29.491	0.017	0.017	0.000	0.000	0.000	0.000
143	F	393	THR	0	0.015	0.005	27.477	-0.014	-0.014	0.000	0.000	0.000	0.000
144	F	394	THR	0	-0.015	0.002	26.973	0.008	0.008	0.000	0.000	0.000	0.000
145	F	395	PRO	0	0.027	0.003	22.665	0.002	0.002	0.000	0.000	0.000	0.000
146	F	396	PRO	0	-0.015	0.011	22.961	-0.010	-0.010	0.000	0.000	0.000	0.000
147	F	397	MET	0	-0.028	-0.012	24.782	0.006	0.006	0.000	0.000	0.000	0.000
148	F	398	LEU	0	0.000	0.005	25.864	-0.004	-0.004	0.000	0.000	0.000	0.000
149	F	399	ASP	-1	-0.781	-0.870	28.202	0.044	0.044	0.000	0.000	0.000	0.000
150	F	400	SER	0	-0.064	-0.055	31.753	-0.004	-0.004	0.000	0.000	0.000	0.000
151	F	401	ASP	-1	-0.780	-0.851	33.456	0.032	0.032	0.000	0.000	0.000	0.000
152	F	402	GLY	0	-0.023	-0.003	29.770	-0.003	-0.003	0.000	0.000	0.000	0.000
153	F	403	SER	0	-0.103	-0.065	28.718	0.002	0.002	0.000	0.000	0.000	0.000
154	F	404	PHE	0	0.015	-0.005	23.356	0.003	0.003	0.000	0.000	0.000	0.000
155	F	405	PHE	0	-0.041	-0.031	28.863	-0.003	-0.003	0.000	0.000	0.000	0.000
156	F	406	LEU	0	-0.006	0.003	27.398	0.006	0.006	0.000	0.000	0.000	0.000
157	F	407	TYR	0	0.037	0.009	30.423	-0.008	-0.008	0.000	0.000	0.000	0.000
158	F	408	SER	0	-0.014	-0.012	30.966	0.008	0.008	0.000	0.000	0.000	0.000
159	F	409	LYS	1	0.871	0.911	32.767	-0.088	-0.088	0.000	0.000	0.000	0.000
160	F	410	LEU	0	0.027	0.035	34.419	0.006	0.006	0.000	0.000	0.000	0.000
161	F	411	THR	0	-0.046	-0.018	35.930	-0.006	-0.006	0.000	0.000	0.000	0.000
162	F	412	VAL	0	0.014	0.008	38.169	0.003	0.003	0.000	0.000	0.000	0.000
163	F	413	ASP	-1	-0.851	-0.931	41.162	0.063	0.063	0.000	0.000	0.000	0.000
164	F	414	LYS	1	0.846	0.919	44.483	-0.048	-0.048	0.000	0.000	0.000	0.000
165	F	415	SER	0	0.001	0.004	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
166	F	416	ARG	1	0.909	0.937	40.673	-0.068	-0.068	0.000	0.000	0.000	0.000
167	F	417	TRP	0	0.051	0.027	45.394	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	418	GLN	0	-0.002	-0.025	47.506	-0.001	-0.001	0.000	0.000	0.000	0.000
169	F	419	GLN	0	-0.058	-0.027	50.324	0.000	0.000	0.000	0.000	0.000	0.000
170	F	420	GLY	0	-0.005	0.013	50.493	-0.001	-0.001	0.000	0.000	0.000	0.000
171	F	421	ASN	0	-0.077	-0.036	45.959	0.000	0.000	0.000	0.000	0.000	0.000
172	F	422	ILE	0	0.006	0.002	44.673	0.000	0.000	0.000	0.000	0.000	0.000
173	F	423	PHE	0	-0.024	-0.007	40.535	0.002	0.002	0.000	0.000	0.000	0.000
174	F	424	SER	0	-0.054	-0.064	38.899	-0.005	-0.005	0.000	0.000	0.000	0.000
175	F	425	CYS	0	-0.022	0.011	34.009	0.004	0.004	0.000	0.000	0.000	0.000
176	F	426	SER	0	0.010	-0.026	33.708	-0.004	-0.004	0.000	0.000	0.000	0.000
177	F	427	VAL	0	-0.006	-0.011	30.552	0.006	0.006	0.000	0.000	0.000	0.000
178	F	428	MET	0	-0.030	-0.022	28.091	-0.004	-0.004	0.000	0.000	0.000	0.000
179	F	429	HIS	0	0.030	-0.021	26.556	0.005	0.005	0.000	0.000	0.000	0.000
180	F	430	GLU	-1	-0.791	-0.894	24.496	0.049	0.049	0.000	0.000	0.000	0.000
181	F	431	ALA	0	-0.033	-0.002	28.097	-0.005	-0.005	0.000	0.000	0.000	0.000
182	F	432	LEU	0	-0.047	-0.001	31.104	-0.002	-0.002	0.000	0.000	0.000	0.000
183	F	433	HIS	0	0.073	0.025	33.172	0.000	0.000	0.000	0.000	0.000	0.000
184	F	434	ASN	0	-0.050	-0.032	34.385	0.001	0.001	0.000	0.000	0.000	0.000
185	F	435	HIS	0	-0.015	-0.012	28.695	0.001	0.001	0.000	0.000	0.000	0.000
186	F	436	TYR	0	-0.047	-0.028	30.734	0.006	0.006	0.000	0.000	0.000	0.000
187	F	437	THR	0	0.013	0.014	33.261	-0.006	-0.006	0.000	0.000	0.000	0.000
188	F	438	GLN	0	-0.019	-0.017	35.193	0.003	0.003	0.000	0.000	0.000	0.000
189	F	439	LYS	1	0.879	0.961	37.654	-0.052	-0.052	0.000	0.000	0.000	0.000
190	F	440	SER	0	0.063	0.016	39.932	0.004	0.004	0.000	0.000	0.000	0.000
191	F	441	LEU	0	-0.043	-0.014	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
192	F	442	SER	0	0.008	-0.003	44.232	0.002	0.002	0.000	0.000	0.000	0.000
193	F	443	LEU	0	-0.007	0.020	47.208	-0.001	-0.001	0.000	0.000	0.000	0.000
194	F	444	SER	0	0.021	0.011	50.169	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:240:VAL)