FMO DATABASE

FMODB ID: YZM72

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	OptHSide
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	-2000543.511828
FMO2-HF: Nuclear repulsion	1922429.222646
FMO2-HF: Total energy	-78114.289182
FMO2-MP2: Total energy	-78340.426057

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.
-14.518	-6.037	12.131	-7.28	-13.329	0.003

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 : 0.013 / q_NPA : 0.001

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	0.013	0.003	3.864	-1.841	0.461	-0.027	-1.184	-1.091	0.002
4	F	243	PHE	0	0.003	0.003	6.218	-0.012	-0.012	0.000	0.000	0.000	0.000
5	F	244	PRO	0	0.029	0.020	9.980	-0.034	-0.034	0.000	0.000	0.000	0.000
6	F	245	PRO	0	0.003	0.013	13.007	0.031	0.031	0.000	0.000	0.000	0.000
7	F	246	LYS	1	0.858	0.921	16.107	-0.179	-0.179	0.000	0.000	0.000	0.000
8	F	247	PRO	0	0.077	0.034	18.867	-0.015	-0.015	0.000	0.000	0.000	0.000
9	F	248	LYS	1	0.882	0.912	21.375	-0.101	-0.101	0.000	0.000	0.000	0.000
10	F	249	ASP	-1	-0.808	-0.891	20.405	0.122	0.122	0.000	0.000	0.000	0.000
11	F	250	THR	0	-0.058	-0.022	19.488	-0.011	-0.011	0.000	0.000	0.000	0.000
12	F	251	LEU	0	-0.012	0.011	22.287	-0.009	-0.009	0.000	0.000	0.000	0.000
13	F	252	MET	0	-0.013	0.012	25.843	-0.006	-0.006	0.000	0.000	0.000	0.000
14	F	253	ILE	0	0.059	0.024	26.647	0.003	0.003	0.000	0.000	0.000	0.000
15	F	254	SER	0	-0.041	-0.015	28.258	0.000	0.000	0.000	0.000	0.000	0.000
16	F	255	ARG	1	0.801	0.890	22.424	-0.105	-0.105	0.000	0.000	0.000	0.000
17	F	256	THR	0	0.022	-0.005	20.513	-0.008	-0.008	0.000	0.000	0.000	0.000
18	F	257	PRO	0	-0.020	0.018	18.766	0.016	0.016	0.000	0.000	0.000	0.000
19	F	258	GLU	-1	-0.892	-0.962	14.728	0.146	0.146	0.000	0.000	0.000	0.000
20	F	259	VAL	0	0.015	0.016	9.884	0.023	0.023	0.000	0.000	0.000	0.000
21	F	260	THR	0	-0.008	0.000	8.897	-0.008	-0.008	0.000	0.000	0.000	0.000
22	F	261	CYS	0	-0.077	-0.034	4.460	-0.326	-0.121	0.004	-0.036	-0.172	0.000
23	F	262	VAL	0	0.007	-0.001	5.023	-0.331	-0.148	-0.001	-0.030	-0.152	0.000
24	F	263	VAL	0	-0.009	-0.004	2.224	-2.703	-0.020	3.501	-2.901	-3.283	-0.014
25	F	264	VAL	0	-0.005	-0.007	2.499	-3.165	-2.675	2.854	-1.109	-2.234	0.008
26	F	265	ASP	-1	-0.915	-0.958	4.277	-2.075	-1.891	-0.001	-0.024	-0.159	0.000
27	F	266	VAL	0	-0.034	-0.025	6.434	-0.272	-0.272	0.000	0.000	0.000	0.000
28	F	267	SER	0	-0.001	0.009	8.778	-0.029	-0.029	0.000	0.000	0.000	0.000
29	F	268	HIS	0	-0.023	-0.023	11.171	0.010	0.010	0.000	0.000	0.000	0.000
30	F	269	GLU	-1	-0.928	-0.966	14.761	-0.131	-0.131	0.000	0.000	0.000	0.000
31	F	270	ASP	-1	-0.786	-0.879	13.377	-0.214	-0.214	0.000	0.000	0.000	0.000
32	F	271	PRO	0	0.005	0.027	11.965	-0.051	-0.051	0.000	0.000	0.000	0.000
33	F	272	GLU	-1	-0.981	-0.991	12.241	-0.093	-0.093	0.000	0.000	0.000	0.000
34	F	273	VAL	0	-0.034	-0.015	7.053	-0.096	-0.096	0.000	0.000	0.000	0.000
35	F	274	GLN	0	-0.039	-0.021	9.554	0.052	0.052	0.000	0.000	0.000	0.000
36	F	275	PHE	0	0.015	-0.010	5.145	-0.176	-0.176	0.000	0.000	0.000	0.000
37	F	276	LYS	1	0.815	0.903	8.685	0.316	0.316	0.000	0.000	0.000	0.000
38	F	277	TRP	0	0.055	0.017	8.917	-0.070	-0.070	0.000	0.000	0.000	0.000
39	F	278	TYR	0	-0.094	-0.076	10.304	-0.009	-0.009	0.000	0.000	0.000	0.000
40	F	279	VAL	0	0.027	0.002	13.182	0.011	0.011	0.000	0.000	0.000	0.000
41	F	280	ASP	-1	-0.793	-0.888	15.843	-0.045	-0.045	0.000	0.000	0.000	0.000
42	F	281	GLY	0	-0.033	-0.016	15.230	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	282	VAL	0	-0.013	-0.004	16.246	-0.014	-0.014	0.000	0.000	0.000	0.000
44	F	283	GLU	-1	-0.807	-0.872	14.301	-0.202	-0.202	0.000	0.000	0.000	0.000
45	F	284	VAL	0	-0.022	-0.003	14.590	0.019	0.019	0.000	0.000	0.000	0.000
46	F	285	HIS	0	0.033	-0.003	15.231	-0.016	-0.016	0.000	0.000	0.000	0.000
47	F	286	ASN	0	-0.044	-0.005	16.906	-0.007	-0.007	0.000	0.000	0.000	0.000
48	F	287	ALA	0	-0.004	0.012	12.183	0.018	0.018	0.000	0.000	0.000	0.000
49	F	288	LYS	1	0.952	0.970	13.373	-0.049	-0.049	0.000	0.000	0.000	0.000
50	F	289	THR	0	0.034	0.003	11.249	0.013	0.013	0.000	0.000	0.000	0.000
51	F	290	LYS	1	0.958	0.987	12.704	-0.235	-0.235	0.000	0.000	0.000	0.000
52	F	291	PRO	0	0.049	0.036	12.399	0.061	0.061	0.000	0.000	0.000	0.000
53	F	302	VAL	0	0.045	0.027	7.205	-0.101	-0.101	0.000	0.000	0.000	0.000
54	F	303	VAL	0	-0.056	-0.039	6.518	0.151	0.151	0.000	0.000	0.000	0.000
55	F	304	SER	0	-0.014	0.003	7.855	-0.134	-0.134	0.000	0.000	0.000	0.000
56	F	305	VAL	0	-0.025	-0.015	9.275	0.037	0.037	0.000	0.000	0.000	0.000
57	F	306	LEU	0	0.013	0.022	11.971	-0.027	-0.027	0.000	0.000	0.000	0.000
58	F	307	THR	0	0.011	-0.001	13.508	0.010	0.010	0.000	0.000	0.000	0.000
59	F	308	VAL	0	-0.019	-0.011	15.316	-0.017	-0.017	0.000	0.000	0.000	0.000
60	F	309	LEU	0	0.016	0.006	18.131	0.009	0.009	0.000	0.000	0.000	0.000
61	F	310	HIS	0	0.008	0.008	21.091	-0.006	-0.006	0.000	0.000	0.000	0.000
62	F	311	GLN	0	0.050	0.017	22.780	0.005	0.005	0.000	0.000	0.000	0.000
63	F	312	ASP	-1	-0.841	-0.931	19.885	-0.010	-0.010	0.000	0.000	0.000	0.000
64	F	313	TRP	0	-0.021	-0.020	13.713	-0.004	-0.004	0.000	0.000	0.000	0.000
65	F	314	LEU	0	-0.007	-0.009	19.235	-0.001	-0.001	0.000	0.000	0.000	0.000
66	F	315	ASN	0	-0.036	-0.015	22.437	0.000	0.000	0.000	0.000	0.000	0.000
67	F	316	GLY	0	-0.036	-0.009	19.630	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	317	LYS	1	0.860	0.945	18.070	0.023	0.023	0.000	0.000	0.000	0.000
69	F	318	GLU	-1	-0.883	-0.918	13.793	-0.037	-0.037	0.000	0.000	0.000	0.000
70	F	319	TYR	0	0.018	0.000	11.629	-0.010	-0.010	0.000	0.000	0.000	0.000
71	F	320	LYS	1	0.857	0.921	8.597	0.278	0.278	0.000	0.000	0.000	0.000
72	F	322	LYS	1	0.944	0.975	5.267	0.373	0.373	0.000	0.000	0.000	0.000
73	F	323	VAL	0	-0.006	-0.006	2.523	-0.578	0.035	0.474	-0.202	-0.885	-0.001
74	F	324	SER	0	-0.021	-0.020	5.243	-0.215	-0.178	-0.001	-0.001	-0.034	0.000
75	F	325	ASN	0	0.034	0.009	7.729	0.193	0.193	0.000	0.000	0.000	0.000
76	F	326	LYS	1	0.845	0.920	9.517	0.221	0.221	0.000	0.000	0.000	0.000
77	F	327	ALA	0	-0.025	-0.004	9.735	0.020	0.020	0.000	0.000	0.000	0.000
78	F	328	LEU	0	0.016	-0.009	5.339	-0.118	-0.118	0.000	0.000	0.000	0.000
79	F	329	PRO	0	-0.015	0.015	8.789	0.087	0.087	0.000	0.000	0.000	0.000
80	F	330	ALA	0	0.004	-0.005	9.101	0.113	0.113	0.000	0.000	0.000	0.000
81	F	331	PRO	0	0.014	0.014	6.848	-0.166	-0.166	0.000	0.000	0.000	0.000
82	F	332	ILE	0	-0.026	-0.018	2.256	-0.954	-0.542	2.837	-0.700	-2.549	0.000
83	F	333	GLU	-1	-0.806	-0.907	4.090	-0.593	-0.334	0.001	-0.054	-0.206	0.000
84	F	334	LYS	1	0.878	0.953	2.380	-1.400	-0.346	2.491	-1.038	-2.507	0.008
85	F	335	THR	0	0.028	0.001	5.126	-0.102	-0.043	-0.001	-0.001	-0.057	0.000
86	F	336	ILE	0	-0.026	-0.009	8.575	0.021	0.021	0.000	0.000	0.000	0.000
87	F	337	SER	0	-0.039	-0.048	10.661	-0.005	-0.005	0.000	0.000	0.000	0.000
88	F	338	LYS	1	0.835	0.913	14.415	-0.019	-0.019	0.000	0.000	0.000	0.000
89	F	339	THR	0	-0.008	-0.008	17.520	-0.012	-0.012	0.000	0.000	0.000	0.000
90	F	340	LYS	1	0.905	0.956	17.408	0.013	0.013	0.000	0.000	0.000	0.000
91	F	341	GLY	0	0.042	0.019	21.686	0.005	0.005	0.000	0.000	0.000	0.000
92	F	342	GLN	0	-0.036	-0.027	25.250	-0.001	-0.001	0.000	0.000	0.000	0.000
93	F	343	PRO	0	0.025	0.020	26.507	0.003	0.003	0.000	0.000	0.000	0.000
94	F	344	ARG	1	0.790	0.884	28.576	-0.036	-0.036	0.000	0.000	0.000	0.000
95	F	345	GLU	-1	-0.861	-0.939	30.617	0.037	0.037	0.000	0.000	0.000	0.000
96	F	346	PRO	0	-0.048	-0.006	30.225	0.000	0.000	0.000	0.000	0.000	0.000
97	F	347	GLN	0	-0.033	-0.005	33.014	-0.003	-0.003	0.000	0.000	0.000	0.000
98	F	348	VAL	0	-0.012	-0.021	34.538	0.003	0.003	0.000	0.000	0.000	0.000
99	F	349	TYR	0	0.003	-0.001	37.115	-0.004	-0.004	0.000	0.000	0.000	0.000
100	F	350	THR	0	-0.013	-0.005	38.839	0.003	0.003	0.000	0.000	0.000	0.000
101	F	351	LEU	0	-0.008	-0.009	39.753	-0.003	-0.003	0.000	0.000	0.000	0.000
102	F	352	PRO	0	0.001	0.003	42.008	0.003	0.003	0.000	0.000	0.000	0.000
103	F	353	PRO	0	0.038	0.025	43.913	0.000	0.000	0.000	0.000	0.000	0.000
104	F	354	SER	0	0.013	0.007	44.853	-0.003	-0.003	0.000	0.000	0.000	0.000
105	F	355	ARG	1	0.999	0.989	46.779	-0.031	-0.031	0.000	0.000	0.000	0.000
106	F	356	GLU	-1	-0.871	-0.944	47.637	0.038	0.038	0.000	0.000	0.000	0.000
107	F	357	GLU	-1	-0.841	-0.894	41.729	0.060	0.060	0.000	0.000	0.000	0.000
108	F	358	MET	0	-0.023	-0.006	46.476	0.002	0.002	0.000	0.000	0.000	0.000
109	F	359	THR	0	-0.023	-0.009	49.098	0.000	0.000	0.000	0.000	0.000	0.000
110	F	360	LYS	1	0.932	0.974	43.355	-0.053	-0.053	0.000	0.000	0.000	0.000
111	F	361	ASN	0	0.007	-0.002	44.184	-0.003	-0.003	0.000	0.000	0.000	0.000
112	F	362	GLN	0	-0.012	-0.014	39.702	0.001	0.001	0.000	0.000	0.000	0.000
113	F	363	VAL	0	-0.044	-0.014	43.096	-0.001	-0.001	0.000	0.000	0.000	0.000
114	F	364	SER	0	-0.022	-0.048	39.237	0.006	0.006	0.000	0.000	0.000	0.000
115	F	365	LEU	0	-0.033	0.002	39.333	-0.004	-0.004	0.000	0.000	0.000	0.000
116	F	366	THR	0	0.001	0.008	36.939	0.006	0.006	0.000	0.000	0.000	0.000
117	F	367	CYS	0	-0.040	-0.012	35.087	-0.005	-0.005	0.000	0.000	0.000	0.000
118	F	368	LEU	0	-0.017	0.013	34.772	0.005	0.005	0.000	0.000	0.000	0.000
119	F	369	VAL	0	0.027	0.007	31.324	-0.004	-0.004	0.000	0.000	0.000	0.000
120	F	370	LYS	1	0.941	0.955	32.277	-0.040	-0.040	0.000	0.000	0.000	0.000
121	F	371	GLY	0	0.039	0.028	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
122	F	372	PHE	0	-0.050	-0.013	25.983	-0.003	-0.003	0.000	0.000	0.000	0.000
123	F	373	TYR	0	0.022	-0.002	23.250	0.004	0.004	0.000	0.000	0.000	0.000
124	F	374	PRO	0	0.049	0.040	22.102	-0.004	-0.004	0.000	0.000	0.000	0.000
125	F	375	SER	0	0.036	0.007	20.916	-0.001	-0.001	0.000	0.000	0.000	0.000
126	F	376	ASP	-1	-0.942	-0.981	19.795	0.096	0.096	0.000	0.000	0.000	0.000
127	F	377	ILE	0	-0.021	-0.006	22.155	-0.009	-0.009	0.000	0.000	0.000	0.000
128	F	378	ALA	0	-0.053	-0.016	24.282	0.013	0.013	0.000	0.000	0.000	0.000
129	F	379	VAL	0	0.012	-0.006	26.461	-0.009	-0.009	0.000	0.000	0.000	0.000
130	F	380	GLU	-1	-0.821	-0.882	28.415	0.103	0.103	0.000	0.000	0.000	0.000
131	F	381	TRP	0	0.024	-0.002	31.257	-0.009	-0.009	0.000	0.000	0.000	0.000
132	F	382	GLU	-1	-0.806	-0.879	34.624	0.066	0.066	0.000	0.000	0.000	0.000
133	F	383	SER	0	-0.025	-0.030	37.224	-0.004	-0.004	0.000	0.000	0.000	0.000
134	F	384	SER	0	-0.021	-0.010	40.856	0.000	0.000	0.000	0.000	0.000	0.000
135	F	385	GLY	0	0.008	0.009	40.140	0.000	0.000	0.000	0.000	0.000	0.000
136	F	386	GLN	0	-0.021	-0.019	38.148	0.003	0.003	0.000	0.000	0.000	0.000
137	F	387	PRO	0	0.014	0.020	33.209	0.000	0.000	0.000	0.000	0.000	0.000
138	F	388	GLU	-1	-0.775	-0.865	34.686	0.065	0.065	0.000	0.000	0.000	0.000
139	F	389	ASN	0	-0.018	-0.012	33.159	0.011	0.011	0.000	0.000	0.000	0.000
140	F	390	ASN	0	-0.018	-0.019	32.780	0.000	0.000	0.000	0.000	0.000	0.000
141	F	391	TYR	0	0.072	0.040	28.892	-0.007	-0.007	0.000	0.000	0.000	0.000
142	F	392	ASN	0	-0.052	-0.022	29.225	0.016	0.016	0.000	0.000	0.000	0.000
143	F	393	THR	0	0.023	0.014	27.275	-0.012	-0.012	0.000	0.000	0.000	0.000
144	F	394	THR	0	-0.004	0.014	26.509	0.009	0.009	0.000	0.000	0.000	0.000
145	F	395	PRO	0	0.012	-0.001	22.387	-0.002	-0.002	0.000	0.000	0.000	0.000
146	F	396	PRO	0	-0.010	0.002	22.975	-0.009	-0.009	0.000	0.000	0.000	0.000
147	F	397	MET	0	-0.016	-0.004	24.917	0.007	0.007	0.000	0.000	0.000	0.000
148	F	398	LEU	0	-0.030	-0.004	25.701	-0.005	-0.005	0.000	0.000	0.000	0.000
149	F	399	ASP	-1	-0.788	-0.880	27.866	0.046	0.046	0.000	0.000	0.000	0.000
150	F	400	SER	0	-0.072	-0.048	31.305	-0.003	-0.003	0.000	0.000	0.000	0.000
151	F	401	ASP	-1	-0.774	-0.854	33.290	0.033	0.033	0.000	0.000	0.000	0.000
152	F	402	GLY	0	-0.043	-0.022	29.498	-0.002	-0.002	0.000	0.000	0.000	0.000
153	F	403	SER	0	-0.092	-0.054	28.517	0.002	0.002	0.000	0.000	0.000	0.000
154	F	404	PHE	0	0.008	-0.011	23.258	0.003	0.003	0.000	0.000	0.000	0.000
155	F	405	PHE	0	-0.030	-0.025	28.645	-0.003	-0.003	0.000	0.000	0.000	0.000
156	F	406	LEU	0	-0.022	-0.014	27.146	0.006	0.006	0.000	0.000	0.000	0.000
157	F	407	TYR	0	0.050	0.009	30.389	-0.008	-0.008	0.000	0.000	0.000	0.000
158	F	408	SER	0	-0.042	-0.022	30.898	0.007	0.007	0.000	0.000	0.000	0.000
159	F	409	LYS	1	0.902	0.936	32.576	-0.084	-0.084	0.000	0.000	0.000	0.000
160	F	410	LEU	0	0.017	0.012	33.981	0.006	0.006	0.000	0.000	0.000	0.000
161	F	411	THR	0	-0.059	-0.032	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
162	F	412	VAL	0	0.034	0.027	37.872	0.001	0.001	0.000	0.000	0.000	0.000
163	F	413	ASP	-1	-0.877	-0.954	40.979	0.059	0.059	0.000	0.000	0.000	0.000
164	F	414	LYS	1	0.878	0.950	44.145	-0.046	-0.046	0.000	0.000	0.000	0.000
165	F	415	SER	0	-0.017	-0.011	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
166	F	416	ARG	1	0.886	0.917	40.337	-0.061	-0.061	0.000	0.000	0.000	0.000
167	F	417	TRP	0	0.052	0.034	44.957	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	418	GLN	0	-0.010	-0.029	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
169	F	419	GLN	0	-0.043	-0.020	50.441	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	420	GLY	0	0.011	0.022	50.327	-0.001	-0.001	0.000	0.000	0.000	0.000
171	F	421	ASN	0	-0.091	-0.043	46.158	-0.001	-0.001	0.000	0.000	0.000	0.000
172	F	422	ILE	0	0.015	0.002	44.507	0.000	0.000	0.000	0.000	0.000	0.000
173	F	423	PHE	0	-0.033	-0.009	40.292	0.002	0.002	0.000	0.000	0.000	0.000
174	F	424	SER	0	-0.040	-0.057	39.035	-0.003	-0.003	0.000	0.000	0.000	0.000
175	F	425	CYS	0	-0.037	-0.001	34.303	0.004	0.004	0.000	0.000	0.000	0.000
176	F	426	SER	0	0.024	0.003	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
177	F	427	VAL	0	-0.007	-0.010	30.443	0.006	0.006	0.000	0.000	0.000	0.000
178	F	428	MET	0	-0.010	-0.013	28.156	-0.004	-0.004	0.000	0.000	0.000	0.000
179	F	429	HIS	0	0.034	-0.015	26.210	0.003	0.003	0.000	0.000	0.000	0.000
180	F	430	GLU	-1	-0.788	-0.888	24.139	0.035	0.035	0.000	0.000	0.000	0.000
181	F	431	ALA	0	-0.033	-0.007	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
182	F	432	LEU	0	-0.037	0.001	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
183	F	433	HIS	0	0.076	0.034	32.783	0.000	0.000	0.000	0.000	0.000	0.000
184	F	434	ASN	0	-0.043	-0.031	33.989	0.001	0.001	0.000	0.000	0.000	0.000
185	F	435	HIS	0	-0.037	-0.027	28.206	0.000	0.000	0.000	0.000	0.000	0.000
186	F	436	TYR	0	-0.052	-0.029	30.569	0.006	0.006	0.000	0.000	0.000	0.000
187	F	437	THR	0	0.013	0.018	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
188	F	438	GLN	0	-0.024	-0.019	35.458	0.002	0.002	0.000	0.000	0.000	0.000
189	F	439	LYS	1	0.892	0.965	37.909	-0.044	-0.044	0.000	0.000	0.000	0.000
190	F	440	SER	0	0.058	0.014	39.900	0.004	0.004	0.000	0.000	0.000	0.000
191	F	441	LEU	0	-0.041	-0.015	41.823	-0.002	-0.002	0.000	0.000	0.000	0.000
192	F	442	SER	0	0.027	0.001	44.218	0.002	0.002	0.000	0.000	0.000	0.000
193	F	443	LEU	0	-0.026	0.011	47.129	-0.001	-0.001	0.000	0.000	0.000	0.000
194	F	444	SER	0	0.011	0.010	50.103	-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)