FMO DATABASE

FMODB ID: 52QQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1997648.363249
FMO2-HF: Nuclear repulsion	1919535.537447
FMO2-HF: Total energy	-78112.825802
FMO2-MP2: Total energy	-78338.961302

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.
-15.212	-8.058	13.42	-7.479	-13.091	0.007

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 : 0.008 / 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	F	242	LEU	0	0.011	0.001	3.864	-1.611	0.574	-0.025	-1.105	-1.054	0.003
4	F	243	PHE	0	-0.004	-0.001	6.053	0.010	0.010	0.000	0.000	0.000	0.000
5	F	244	PRO	0	0.031	0.018	9.795	-0.028	-0.028	0.000	0.000	0.000	0.000
6	F	245	PRO	0	0.015	0.017	12.837	0.031	0.031	0.000	0.000	0.000	0.000
7	F	246	LYS	1	0.938	0.965	15.982	-0.208	-0.208	0.000	0.000	0.000	0.000
8	F	247	PRO	0	0.079	0.039	18.769	-0.012	-0.012	0.000	0.000	0.000	0.000
9	F	248	LYS	1	0.953	0.968	21.193	-0.097	-0.097	0.000	0.000	0.000	0.000
10	F	249	ASP	-1	-0.864	-0.941	20.313	0.116	0.116	0.000	0.000	0.000	0.000
11	F	250	THR	0	-0.070	-0.029	19.322	-0.010	-0.010	0.000	0.000	0.000	0.000
12	F	251	LEU	0	-0.015	0.009	22.175	-0.009	-0.009	0.000	0.000	0.000	0.000
13	F	252	MET	0	-0.008	0.006	25.712	-0.006	-0.006	0.000	0.000	0.000	0.000
14	F	253	ILE	0	0.059	0.029	26.700	0.004	0.004	0.000	0.000	0.000	0.000
15	F	254	SER	0	-0.045	-0.020	28.351	0.001	0.001	0.000	0.000	0.000	0.000
16	F	255	ARG	1	0.841	0.927	22.978	-0.100	-0.100	0.000	0.000	0.000	0.000
17	F	256	THR	0	0.021	-0.002	20.475	-0.009	-0.009	0.000	0.000	0.000	0.000
18	F	257	PRO	0	-0.019	0.023	18.748	0.015	0.015	0.000	0.000	0.000	0.000
19	F	258	GLU	-1	-0.878	-0.970	14.846	0.141	0.141	0.000	0.000	0.000	0.000
20	F	259	VAL	0	-0.005	0.009	9.981	0.019	0.019	0.000	0.000	0.000	0.000
21	F	260	THR	0	-0.020	-0.006	9.118	0.001	0.001	0.000	0.000	0.000	0.000
22	F	261	CYS	0	-0.073	-0.038	4.373	-0.411	-0.170	0.005	-0.037	-0.208	0.000
23	F	262	VAL	0	-0.006	-0.011	5.082	-0.260	-0.099	-0.001	-0.025	-0.136	0.000
24	F	263	VAL	0	0.006	0.001	2.320	-2.413	0.099	3.578	-2.944	-3.145	-0.010
25	F	264	VAL	0	-0.005	0.005	2.520	-3.945	-3.264	2.860	-1.261	-2.279	0.008
26	F	265	ASP	-1	-0.911	-0.962	4.378	-2.190	-2.010	-0.001	-0.021	-0.157	0.000
27	F	266	VAL	0	-0.027	-0.022	6.484	-0.241	-0.241	0.000	0.000	0.000	0.000
28	F	267	SER	0	0.007	0.013	8.864	-0.055	-0.055	0.000	0.000	0.000	0.000
29	F	268	HIS	0	-0.036	-0.033	11.227	0.015	0.015	0.000	0.000	0.000	0.000
30	F	269	GLU	-1	-0.969	-0.977	14.829	-0.122	-0.122	0.000	0.000	0.000	0.000
31	F	270	ASP	-1	-0.838	-0.940	13.417	-0.180	-0.180	0.000	0.000	0.000	0.000
32	F	271	PRO	0	-0.022	0.007	12.034	-0.033	-0.033	0.000	0.000	0.000	0.000
33	F	272	GLU	-1	-1.000	-1.001	12.386	-0.026	-0.026	0.000	0.000	0.000	0.000
34	F	273	VAL	0	0.002	0.004	7.282	-0.077	-0.077	0.000	0.000	0.000	0.000
35	F	274	GLN	0	-0.050	-0.032	9.832	0.014	0.014	0.000	0.000	0.000	0.000
36	F	275	PHE	0	0.023	-0.002	5.444	-0.140	-0.140	0.000	0.000	0.000	0.000
37	F	276	LYS	1	0.924	0.974	8.778	0.301	0.301	0.000	0.000	0.000	0.000
38	F	277	TRP	0	0.057	0.013	8.806	-0.081	-0.081	0.000	0.000	0.000	0.000
39	F	278	TYR	0	-0.040	-0.030	10.475	-0.007	-0.007	0.000	0.000	0.000	0.000
40	F	279	VAL	0	0.036	0.007	13.191	0.008	0.008	0.000	0.000	0.000	0.000
41	F	280	ASP	-1	-0.812	-0.904	15.895	-0.044	-0.044	0.000	0.000	0.000	0.000
42	F	281	GLY	0	-0.057	-0.031	15.171	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	282	VAL	0	-0.019	-0.008	16.188	-0.013	-0.013	0.000	0.000	0.000	0.000
44	F	283	GLU	-1	-0.960	-0.978	14.777	-0.166	-0.166	0.000	0.000	0.000	0.000
45	F	284	VAL	0	-0.042	-0.013	14.648	0.018	0.018	0.000	0.000	0.000	0.000
46	F	285	HIS	0	0.055	0.006	15.317	-0.014	-0.014	0.000	0.000	0.000	0.000
47	F	286	ASN	0	-0.052	-0.011	17.039	-0.005	-0.005	0.000	0.000	0.000	0.000
48	F	287	ALA	0	-0.003	0.014	12.428	0.016	0.016	0.000	0.000	0.000	0.000
49	F	288	LYS	1	0.969	0.978	13.666	-0.067	-0.067	0.000	0.000	0.000	0.000
50	F	289	THR	0	-0.006	-0.015	11.212	-0.002	-0.002	0.000	0.000	0.000	0.000
51	F	290	LYS	1	0.968	0.982	12.714	-0.257	-0.257	0.000	0.000	0.000	0.000
52	F	291	PRO	0	0.045	0.041	12.434	0.070	0.070	0.000	0.000	0.000	0.000
53	F	302	VAL	0	0.003	-0.013	7.051	-0.024	-0.024	0.000	0.000	0.000	0.000
54	F	303	VAL	0	-0.034	-0.007	6.553	0.212	0.212	0.000	0.000	0.000	0.000
55	F	304	SER	0	-0.025	0.003	7.933	-0.153	-0.153	0.000	0.000	0.000	0.000
56	F	305	VAL	0	-0.004	-0.003	9.505	0.026	0.026	0.000	0.000	0.000	0.000
57	F	306	LEU	0	0.003	0.017	12.164	-0.025	-0.025	0.000	0.000	0.000	0.000
58	F	307	THR	0	0.010	0.001	13.652	0.006	0.006	0.000	0.000	0.000	0.000
59	F	308	VAL	0	-0.020	-0.011	15.420	-0.017	-0.017	0.000	0.000	0.000	0.000
60	F	309	LEU	0	0.022	0.005	18.181	0.009	0.009	0.000	0.000	0.000	0.000
61	F	310	HIS	0	0.006	0.006	21.047	-0.006	-0.006	0.000	0.000	0.000	0.000
62	F	311	GLN	0	0.043	0.015	22.690	0.004	0.004	0.000	0.000	0.000	0.000
63	F	312	ASP	-1	-0.877	-0.945	19.814	-0.009	-0.009	0.000	0.000	0.000	0.000
64	F	313	TRP	0	-0.019	-0.017	13.650	-0.004	-0.004	0.000	0.000	0.000	0.000
65	F	314	LEU	0	-0.007	-0.013	19.129	-0.002	-0.002	0.000	0.000	0.000	0.000
66	F	315	ASN	0	-0.037	-0.016	22.296	0.000	0.000	0.000	0.000	0.000	0.000
67	F	316	GLY	0	-0.057	-0.023	19.469	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	317	LYS	1	0.909	0.981	18.070	0.021	0.021	0.000	0.000	0.000	0.000
69	F	318	GLU	-1	-0.979	-0.987	13.754	-0.059	-0.059	0.000	0.000	0.000	0.000
70	F	319	TYR	0	0.001	-0.007	11.560	-0.007	-0.007	0.000	0.000	0.000	0.000
71	F	320	LYS	1	0.945	0.985	8.468	0.222	0.222	0.000	0.000	0.000	0.000
72	F	322	LYS	1	0.949	0.979	5.344	0.314	0.314	0.000	0.000	0.000	0.000
73	F	323	VAL	0	-0.005	-0.006	2.610	-0.504	0.046	0.309	-0.161	-0.699	-0.001
74	F	324	SER	0	-0.053	-0.036	5.700	-0.124	-0.124	0.000	0.000	0.000	0.000
75	F	325	ASN	0	0.068	0.024	7.876	0.164	0.164	0.000	0.000	0.000	0.000
76	F	326	LYS	1	0.944	1.005	9.701	0.178	0.178	0.000	0.000	0.000	0.000
77	F	327	ALA	0	-0.004	0.003	9.828	0.005	0.005	0.000	0.000	0.000	0.000
78	F	328	LEU	0	0.017	-0.007	5.377	-0.100	-0.100	0.000	0.000	0.000	0.000
79	F	329	PRO	0	-0.035	0.015	8.899	0.093	0.093	0.000	0.000	0.000	0.000
80	F	330	ALA	0	0.006	-0.017	9.487	0.109	0.109	0.000	0.000	0.000	0.000
81	F	331	PRO	0	0.019	0.017	7.115	-0.156	-0.156	0.000	0.000	0.000	0.000
82	F	332	ILE	0	-0.024	-0.015	2.224	-1.206	-0.412	2.225	-0.681	-2.338	-0.001
83	F	333	GLU	-1	-0.889	-0.969	4.174	-0.527	-0.295	0.001	-0.037	-0.195	0.000
84	F	334	LYS	1	0.877	0.960	2.053	-1.683	-2.129	4.470	-1.205	-2.820	0.008
85	F	335	THR	0	0.018	0.005	5.007	-0.131	-0.067	-0.001	-0.002	-0.060	0.000
86	F	336	ILE	0	-0.016	-0.006	8.448	0.024	0.024	0.000	0.000	0.000	0.000
87	F	337	SER	0	-0.001	-0.009	10.473	-0.006	-0.006	0.000	0.000	0.000	0.000
88	F	338	LYS	1	0.907	0.968	14.227	-0.014	-0.014	0.000	0.000	0.000	0.000
89	F	339	THR	0	-0.007	-0.002	17.304	-0.011	-0.011	0.000	0.000	0.000	0.000
90	F	340	LYS	1	0.981	0.988	17.306	0.015	0.015	0.000	0.000	0.000	0.000
91	F	341	GLY	0	0.033	0.007	21.427	0.004	0.004	0.000	0.000	0.000	0.000
92	F	342	GLN	0	-0.035	-0.017	24.977	-0.001	-0.001	0.000	0.000	0.000	0.000
93	F	343	PRO	0	0.027	0.017	26.324	0.002	0.002	0.000	0.000	0.000	0.000
94	F	344	ARG	1	0.835	0.914	28.322	-0.028	-0.028	0.000	0.000	0.000	0.000
95	F	345	GLU	-1	-0.870	-0.946	30.351	0.032	0.032	0.000	0.000	0.000	0.000
96	F	346	PRO	0	-0.054	-0.008	30.375	0.000	0.000	0.000	0.000	0.000	0.000
97	F	347	GLN	0	0.002	0.011	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
98	F	348	VAL	0	0.007	-0.011	34.240	0.003	0.003	0.000	0.000	0.000	0.000
99	F	349	TYR	0	-0.022	-0.015	36.850	-0.003	-0.003	0.000	0.000	0.000	0.000
100	F	350	THR	0	0.000	0.001	38.568	0.003	0.003	0.000	0.000	0.000	0.000
101	F	351	LEU	0	-0.020	-0.019	40.074	-0.003	-0.003	0.000	0.000	0.000	0.000
102	F	352	PRO	0	-0.006	0.001	42.021	0.003	0.003	0.000	0.000	0.000	0.000
103	F	353	PRO	0	0.043	0.031	43.797	0.000	0.000	0.000	0.000	0.000	0.000
104	F	354	SER	0	0.013	0.010	44.731	-0.003	-0.003	0.000	0.000	0.000	0.000
105	F	355	ARG	1	0.999	0.981	46.640	-0.027	-0.027	0.000	0.000	0.000	0.000
106	F	356	GLU	-1	-0.882	-0.946	47.487	0.033	0.033	0.000	0.000	0.000	0.000
107	F	357	GLU	-1	-0.846	-0.915	41.604	0.053	0.053	0.000	0.000	0.000	0.000
108	F	358	MET	0	-0.032	-0.014	46.336	0.002	0.002	0.000	0.000	0.000	0.000
109	F	359	THR	0	-0.041	-0.016	48.743	0.000	0.000	0.000	0.000	0.000	0.000
110	F	360	LYS	1	0.945	0.978	43.195	-0.048	-0.048	0.000	0.000	0.000	0.000
111	F	361	ASN	0	0.002	-0.004	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
112	F	362	GLN	0	0.003	-0.005	39.687	0.002	0.002	0.000	0.000	0.000	0.000
113	F	363	VAL	0	-0.038	-0.008	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
114	F	364	SER	0	-0.019	-0.030	39.118	0.005	0.005	0.000	0.000	0.000	0.000
115	F	365	LEU	0	-0.045	-0.009	39.420	-0.004	-0.004	0.000	0.000	0.000	0.000
116	F	366	THR	0	0.007	0.017	37.122	0.005	0.005	0.000	0.000	0.000	0.000
117	F	367	CYS	0	-0.065	-0.037	35.145	-0.004	-0.004	0.000	0.000	0.000	0.000
118	F	368	LEU	0	-0.025	0.011	34.578	0.004	0.004	0.000	0.000	0.000	0.000
119	F	369	VAL	0	0.025	0.007	31.013	-0.003	-0.003	0.000	0.000	0.000	0.000
120	F	370	LYS	1	1.009	0.995	31.978	-0.031	-0.031	0.000	0.000	0.000	0.000
121	F	371	GLY	0	0.051	0.031	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
122	F	372	PHE	0	-0.048	-0.012	25.735	-0.002	-0.002	0.000	0.000	0.000	0.000
123	F	373	TYR	0	0.001	-0.001	22.988	0.003	0.003	0.000	0.000	0.000	0.000
124	F	374	PRO	0	0.052	0.034	21.867	-0.003	-0.003	0.000	0.000	0.000	0.000
125	F	375	SER	0	0.007	-0.010	20.768	0.000	0.000	0.000	0.000	0.000	0.000
126	F	376	ASP	-1	-0.908	-0.956	19.099	0.085	0.085	0.000	0.000	0.000	0.000
127	F	377	ILE	0	-0.024	-0.012	21.900	-0.008	-0.008	0.000	0.000	0.000	0.000
128	F	378	ALA	0	-0.054	-0.018	24.049	0.012	0.012	0.000	0.000	0.000	0.000
129	F	379	VAL	0	0.009	-0.008	26.259	-0.008	-0.008	0.000	0.000	0.000	0.000
130	F	380	GLU	-1	-0.911	-0.955	28.553	0.095	0.095	0.000	0.000	0.000	0.000
131	F	381	TRP	0	-0.003	-0.018	31.327	-0.008	-0.008	0.000	0.000	0.000	0.000
132	F	382	GLU	-1	-0.851	-0.935	34.699	0.062	0.062	0.000	0.000	0.000	0.000
133	F	383	SER	0	-0.042	-0.044	37.297	-0.004	-0.004	0.000	0.000	0.000	0.000
134	F	384	SER	0	-0.023	-0.011	40.931	0.000	0.000	0.000	0.000	0.000	0.000
135	F	385	GLY	0	0.004	0.006	40.202	0.000	0.000	0.000	0.000	0.000	0.000
136	F	386	GLN	0	-0.026	-0.019	38.259	0.003	0.003	0.000	0.000	0.000	0.000
137	F	387	PRO	0	0.019	0.015	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
138	F	388	GLU	-1	-0.797	-0.892	34.783	0.063	0.063	0.000	0.000	0.000	0.000
139	F	389	ASN	0	-0.022	-0.014	33.253	0.010	0.010	0.000	0.000	0.000	0.000
140	F	390	ASN	0	-0.027	-0.014	32.878	0.001	0.001	0.000	0.000	0.000	0.000
141	F	391	TYR	0	0.068	0.034	29.084	-0.007	-0.007	0.000	0.000	0.000	0.000
142	F	392	ASN	0	-0.065	-0.031	28.952	0.015	0.015	0.000	0.000	0.000	0.000
143	F	393	THR	0	0.024	0.015	27.304	-0.011	-0.011	0.000	0.000	0.000	0.000
144	F	394	THR	0	-0.004	0.015	26.490	0.008	0.008	0.000	0.000	0.000	0.000
145	F	395	PRO	0	0.006	-0.004	22.325	-0.001	-0.001	0.000	0.000	0.000	0.000
146	F	396	PRO	0	-0.005	0.004	22.731	-0.007	-0.007	0.000	0.000	0.000	0.000
147	F	397	MET	0	-0.019	-0.006	24.622	0.005	0.005	0.000	0.000	0.000	0.000
148	F	398	LEU	0	-0.049	-0.011	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
149	F	399	ASP	-1	-0.833	-0.920	27.459	0.038	0.038	0.000	0.000	0.000	0.000
150	F	400	SER	0	-0.088	-0.042	30.922	-0.003	-0.003	0.000	0.000	0.000	0.000
151	F	401	ASP	-1	-0.805	-0.886	32.914	0.026	0.026	0.000	0.000	0.000	0.000
152	F	402	GLY	0	-0.052	-0.033	29.158	-0.002	-0.002	0.000	0.000	0.000	0.000
153	F	403	SER	0	-0.109	-0.056	28.187	0.001	0.001	0.000	0.000	0.000	0.000
154	F	404	PHE	0	0.013	-0.012	22.892	0.002	0.002	0.000	0.000	0.000	0.000
155	F	405	PHE	0	-0.011	-0.010	28.323	-0.002	-0.002	0.000	0.000	0.000	0.000
156	F	406	LEU	0	-0.021	-0.013	26.851	0.005	0.005	0.000	0.000	0.000	0.000
157	F	407	TYR	0	0.043	0.008	30.121	-0.006	-0.006	0.000	0.000	0.000	0.000
158	F	408	SER	0	-0.046	-0.016	30.898	0.006	0.006	0.000	0.000	0.000	0.000
159	F	409	LYS	1	0.972	0.976	32.600	-0.080	-0.080	0.000	0.000	0.000	0.000
160	F	410	LEU	0	0.019	0.005	34.073	0.006	0.006	0.000	0.000	0.000	0.000
161	F	411	THR	0	-0.066	-0.038	36.180	-0.004	-0.004	0.000	0.000	0.000	0.000
162	F	412	VAL	0	0.016	0.019	37.969	0.002	0.002	0.000	0.000	0.000	0.000
163	F	413	ASP	-1	-0.886	-0.960	41.075	0.053	0.053	0.000	0.000	0.000	0.000
164	F	414	LYS	1	0.877	0.952	44.245	-0.041	-0.041	0.000	0.000	0.000	0.000
165	F	415	SER	0	-0.019	-0.007	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
166	F	416	ARG	1	0.930	0.954	40.544	-0.057	-0.057	0.000	0.000	0.000	0.000
167	F	417	TRP	0	0.056	0.054	44.974	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	418	GLN	0	0.015	-0.021	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
169	F	419	GLN	0	-0.053	-0.026	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	420	GLY	0	0.008	0.022	50.438	-0.001	-0.001	0.000	0.000	0.000	0.000
171	F	421	ASN	0	-0.095	-0.055	46.318	0.000	0.000	0.000	0.000	0.000	0.000
172	F	422	ILE	0	0.028	0.010	44.315	0.000	0.000	0.000	0.000	0.000	0.000
173	F	423	PHE	0	-0.040	-0.016	40.337	0.002	0.002	0.000	0.000	0.000	0.000
174	F	424	SER	0	-0.021	-0.015	39.477	-0.002	-0.002	0.000	0.000	0.000	0.000
175	F	425	CYS	0	0.032	0.043	34.179	0.003	0.003	0.000	0.000	0.000	0.000
176	F	426	SER	0	0.021	0.004	33.827	-0.004	-0.004	0.000	0.000	0.000	0.000
177	F	427	VAL	0	-0.001	-0.007	30.215	0.005	0.005	0.000	0.000	0.000	0.000
178	F	428	MET	0	0.010	-0.003	27.980	-0.003	-0.003	0.000	0.000	0.000	0.000
179	F	429	HIS	0	0.024	-0.014	26.091	0.004	0.004	0.000	0.000	0.000	0.000
180	F	430	GLU	-1	-0.815	-0.918	24.136	0.029	0.029	0.000	0.000	0.000	0.000
181	F	431	ALA	0	-0.037	-0.002	27.482	-0.004	-0.004	0.000	0.000	0.000	0.000
182	F	432	LEU	0	-0.028	0.003	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
183	F	433	HIS	0	0.070	0.035	32.597	-0.001	-0.001	0.000	0.000	0.000	0.000
184	F	434	ASN	0	-0.036	-0.027	33.904	0.001	0.001	0.000	0.000	0.000	0.000
185	F	435	HIS	0	-0.040	-0.023	27.725	0.001	0.001	0.000	0.000	0.000	0.000
186	F	436	TYR	0	-0.036	-0.025	30.392	0.005	0.005	0.000	0.000	0.000	0.000
187	F	437	THR	0	0.002	0.010	32.981	-0.004	-0.004	0.000	0.000	0.000	0.000
188	F	438	GLN	0	-0.015	-0.009	35.257	0.001	0.001	0.000	0.000	0.000	0.000
189	F	439	LYS	1	0.887	0.962	37.706	-0.039	-0.039	0.000	0.000	0.000	0.000
190	F	440	SER	0	0.053	0.012	39.850	0.003	0.003	0.000	0.000	0.000	0.000
191	F	441	LEU	0	-0.037	-0.010	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
192	F	442	SER	0	0.045	0.005	44.289	0.002	0.002	0.000	0.000	0.000	0.000
193	F	443	LEU	0	-0.036	0.008	47.205	-0.001	-0.001	0.000	0.000	0.000	0.000
194	F	444	SER	0	0.003	0.004	50.183	-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)