FMO DATABASE

FMODB ID: 4Q5NN

Calculation Name: 1N4P-B-Xray547

Preferred Name:

Target Type:

Ligand Name: geranylgeranyl diphosphate | geran-8-yl geran | zinc ion | chloride ion

Ligand 3-letter code: GRG | GER | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1N4P

Chain ID: B

ChEMBL ID:

UniProt ID: Q04631

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5777876.691671
FMO2-HF: Nuclear repulsion	5636954.550266
FMO2-HF: Total energy	-140922.141405
FMO2-MP2: Total energy	-141321.127284

3D Structure Molmil

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(A:18:LEU)

Summations of interaction energy for fragment #1(A:18:LEU)

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.
47.972	52.844	2.244	-2.338	-4.777	-0.017

Interaction energy analysis for fragmet #1(A:18:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.905

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	A	20	PHE	0	0.091	0.040	3.767	-5.708	-4.409	-0.008	-0.602	-0.689	-0.002
278	A	295	ARG	1	0.838	0.885	4.415	46.197	46.300	-0.001	-0.014	-0.088	0.000
279	A	296	ASN	0	-0.025	-0.025	3.970	-14.434	-14.292	-0.001	-0.065	-0.075	0.000
280	A	297	TYR	0	-0.001	0.004	5.029	-4.084	-4.026	-0.001	-0.001	-0.055	0.000
282	A	299	LEU	0	-0.011	-0.008	2.362	-2.256	-1.098	0.527	-0.622	-1.064	-0.007
283	A	300	SER	0	-0.101	-0.056	3.706	-6.202	-5.695	0.002	-0.242	-0.267	-0.002
285	A	302	GLN	0	0.002	0.020	4.140	9.529	9.656	-0.001	-0.017	-0.109	0.000
287	A	304	ARG	1	0.837	0.877	2.567	50.081	51.559	1.727	-0.775	-2.430	-0.006
4	A	21	LEU	0	-0.034	-0.008	4.878	4.319	4.319	0.000	0.000	0.000	0.000
5	A	22	ARG	1	0.918	0.961	8.115	21.071	21.071	0.000	0.000	0.000	0.000
6	A	23	ASP	-1	-0.801	-0.915	11.663	-19.573	-19.573	0.000	0.000	0.000	0.000
7	A	24	ARG	1	0.779	0.908	9.131	26.343	26.343	0.000	0.000	0.000	0.000
8	A	25	HIS	0	0.012	0.001	8.326	3.686	3.686	0.000	0.000	0.000	0.000
9	A	26	VAL	0	0.062	0.045	13.582	1.137	1.137	0.000	0.000	0.000	0.000
10	A	27	ARG	1	0.987	0.988	13.833	19.474	19.474	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.057	-0.011	15.121	0.756	0.756	0.000	0.000	0.000	0.000
12	A	29	PHE	0	0.033	0.010	15.824	0.649	0.649	0.000	0.000	0.000	0.000
13	A	30	GLN	0	0.021	0.002	19.446	0.238	0.238	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.838	0.917	16.148	17.373	17.373	0.000	0.000	0.000	0.000
15	A	32	CYS	0	-0.093	-0.042	20.138	0.308	0.308	0.000	0.000	0.000	0.000
16	A	33	LEU	0	-0.003	0.008	23.044	0.393	0.393	0.000	0.000	0.000	0.000
17	A	34	GLN	0	-0.029	-0.001	24.649	0.257	0.257	0.000	0.000	0.000	0.000
18	A	35	VAL	0	0.017	0.005	26.604	0.396	0.396	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.004	0.008	24.462	-0.479	-0.479	0.000	0.000	0.000	0.000
20	A	37	PRO	0	-0.033	-0.028	25.249	0.383	0.383	0.000	0.000	0.000	0.000
21	A	38	GLU	-1	-0.842	-0.925	28.179	-9.297	-9.297	0.000	0.000	0.000	0.000
22	A	39	ARG	1	0.920	0.969	24.079	11.935	11.935	0.000	0.000	0.000	0.000
23	A	40	TYR	0	-0.007	-0.009	21.814	-0.367	-0.367	0.000	0.000	0.000	0.000
24	A	41	SER	0	0.027	0.016	28.159	0.053	0.053	0.000	0.000	0.000	0.000
25	A	42	SER	0	-0.020	-0.011	29.015	0.159	0.159	0.000	0.000	0.000	0.000
26	A	43	LEU	0	0.018	0.005	25.132	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.780	-0.830	29.655	-9.256	-9.256	0.000	0.000	0.000	0.000
28	A	45	THR	0	0.012	-0.006	32.830	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.030	-0.034	29.474	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	47	ARG	1	0.893	0.941	29.002	9.175	9.175	0.000	0.000	0.000	0.000
31	A	48	LEU	0	0.037	0.027	28.590	-0.402	-0.402	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.023	-0.024	26.579	-0.400	-0.400	0.000	0.000	0.000	0.000
33	A	50	ILE	0	-0.029	-0.017	23.418	-0.636	-0.636	0.000	0.000	0.000	0.000
34	A	51	ALA	0	0.036	0.021	23.980	-0.530	-0.530	0.000	0.000	0.000	0.000
35	A	52	PHE	0	0.019	0.005	23.490	-0.337	-0.337	0.000	0.000	0.000	0.000
36	A	53	PHE	0	-0.034	-0.027	20.394	-0.440	-0.440	0.000	0.000	0.000	0.000
37	A	54	ALA	0	-0.001	0.001	20.286	-0.840	-0.840	0.000	0.000	0.000	0.000
38	A	55	LEU	0	0.018	0.013	21.258	-0.442	-0.442	0.000	0.000	0.000	0.000
39	A	56	SER	0	0.056	0.027	22.030	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	57	GLY	0	-0.006	-0.009	18.175	-0.553	-0.553	0.000	0.000	0.000	0.000
41	A	58	LEU	0	-0.037	-0.025	18.164	-0.864	-0.864	0.000	0.000	0.000	0.000
42	A	59	ASP	-1	-0.759	-0.816	20.325	-13.134	-13.134	0.000	0.000	0.000	0.000
43	A	60	MET	0	-0.020	-0.014	16.998	0.024	0.024	0.000	0.000	0.000	0.000
44	A	61	LEU	0	-0.062	-0.029	13.629	-1.066	-1.066	0.000	0.000	0.000	0.000
45	A	62	ASP	-1	-0.847	-0.900	17.198	-14.399	-14.399	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.050	-0.039	19.558	-0.448	-0.448	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.004	-0.006	21.665	0.120	0.120	0.000	0.000	0.000	0.000
48	A	65	ASP	-1	-0.877	-0.933	24.134	-12.608	-12.608	0.000	0.000	0.000	0.000
49	A	66	VAL	0	-0.058	-0.023	21.659	0.294	0.294	0.000	0.000	0.000	0.000
50	A	67	VAL	0	-0.027	-0.032	24.756	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	68	ASN	0	-0.010	0.002	27.404	0.085	0.085	0.000	0.000	0.000	0.000
52	A	69	LYS	1	0.981	0.979	28.548	10.912	10.912	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.857	-0.919	31.943	-8.867	-8.867	0.000	0.000	0.000	0.000
54	A	71	ASP	-1	-0.883	-0.940	33.535	-8.937	-8.937	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.045	-0.031	28.816	0.035	0.035	0.000	0.000	0.000	0.000
56	A	73	ILE	0	0.008	0.012	33.095	0.017	0.017	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.787	-0.869	35.302	-7.732	-7.732	0.000	0.000	0.000	0.000
58	A	75	TRP	0	-0.028	-0.009	30.821	0.013	0.013	0.000	0.000	0.000	0.000
59	A	76	ILE	0	0.005	0.011	31.371	0.090	0.090	0.000	0.000	0.000	0.000
60	A	77	TYR	0	-0.007	-0.044	35.515	0.193	0.193	0.000	0.000	0.000	0.000
61	A	78	SER	0	-0.122	-0.046	38.140	0.233	0.233	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.041	-0.020	34.394	0.118	0.118	0.000	0.000	0.000	0.000
63	A	80	GLN	0	-0.009	-0.014	38.571	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	81	VAL	0	-0.065	-0.027	40.758	0.147	0.147	0.000	0.000	0.000	0.000
65	A	82	LEU	0	0.025	0.012	43.496	0.006	0.006	0.000	0.000	0.000	0.000
66	A	83	PRO	0	-0.001	-0.011	46.142	0.047	0.047	0.000	0.000	0.000	0.000
67	A	84	THR	0	-0.047	-0.050	49.458	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	85	GLU	-1	-0.894	-0.958	52.448	-5.801	-5.801	0.000	0.000	0.000	0.000
69	A	86	ASP	-1	-0.862	-0.889	55.580	-5.715	-5.715	0.000	0.000	0.000	0.000
70	A	87	ARG	1	0.842	0.920	50.309	6.269	6.269	0.000	0.000	0.000	0.000
71	A	88	SER	0	-0.019	-0.024	53.764	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.019	0.017	48.319	0.065	0.065	0.000	0.000	0.000	0.000
73	A	90	LEU	0	0.025	0.005	48.609	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.901	-0.944	47.304	-6.556	-6.556	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.774	0.863	45.167	6.633	6.633	0.000	0.000	0.000	0.000
76	A	93	CYS	0	-0.029	0.011	44.191	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	94	GLY	0	0.026	0.006	40.506	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	95	PHE	0	-0.024	-0.010	36.400	0.051	0.051	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.833	0.891	37.638	7.502	7.502	0.000	0.000	0.000	0.000
80	A	97	GLY	0	0.015	-0.014	33.696	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	98	SER	0	-0.061	-0.077	33.264	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.073	0.027	35.775	0.088	0.088	0.000	0.000	0.000	0.000
83	A	100	TYR	0	-0.038	-0.023	37.558	0.154	0.154	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.013	0.005	39.693	0.119	0.119	0.000	0.000	0.000	0.000
85	A	102	GLY	0	-0.012	-0.003	42.733	0.187	0.187	0.000	0.000	0.000	0.000
86	A	103	ILE	0	-0.046	-0.007	44.066	0.169	0.169	0.000	0.000	0.000	0.000
87	A	104	PRO	0	-0.003	0.000	44.199	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	105	PHE	0	0.003	-0.010	39.010	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	106	ASN	0	0.061	0.020	43.966	0.136	0.136	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.015	0.017	41.329	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	108	SER	0	-0.023	-0.029	42.216	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	109	LYS	1	0.946	0.990	44.427	6.552	6.552	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.029	-0.031	47.456	0.040	0.040	0.000	0.000	0.000	0.000
94	A	111	PRO	0	0.042	0.030	48.827	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.002	0.013	48.539	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	113	THR	0	-0.002	-0.015	48.477	0.198	0.198	0.000	0.000	0.000	0.000
97	A	114	ALA	0	0.011	0.001	49.712	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	115	HIS	0	0.040	0.015	47.208	0.088	0.088	0.000	0.000	0.000	0.000
99	A	116	PRO	0	0.009	-0.004	49.569	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	117	TYR	0	-0.025	-0.017	45.879	0.020	0.020	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.791	-0.862	43.926	-7.460	-7.460	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.056	-0.045	43.017	0.075	0.075	0.000	0.000	0.000	0.000
103	A	120	GLY	0	-0.007	0.011	40.015	-0.168	-0.168	0.000	0.000	0.000	0.000
104	A	121	HIS	0	0.069	0.017	33.345	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	122	ILE	0	0.016	0.021	34.584	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	123	ALA	0	0.004	-0.015	30.531	-0.175	-0.175	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.061	0.026	31.101	-0.473	-0.473	0.000	0.000	0.000	0.000
108	A	125	THR	0	0.032	0.017	33.365	0.040	0.040	0.000	0.000	0.000	0.000
109	A	126	TYR	0	-0.011	-0.003	26.964	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	127	THR	0	-0.007	-0.038	27.661	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	128	GLY	0	0.057	0.036	30.121	-0.219	-0.219	0.000	0.000	0.000	0.000
112	A	129	LEU	0	0.036	0.014	32.890	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	130	SER	0	0.005	-0.003	27.464	-0.092	-0.092	0.000	0.000	0.000	0.000
114	A	131	CYS	0	-0.064	-0.034	28.628	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.017	0.024	29.718	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	133	ILE	0	0.002	0.005	30.989	0.013	0.013	0.000	0.000	0.000	0.000
117	A	134	ILE	0	-0.060	-0.029	25.351	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	135	LEU	0	-0.067	-0.035	28.508	-0.192	-0.192	0.000	0.000	0.000	0.000
119	A	136	GLY	0	0.008	0.002	30.411	0.103	0.103	0.000	0.000	0.000	0.000
120	A	137	ASP	-1	-0.788	-0.863	32.861	-8.190	-8.190	0.000	0.000	0.000	0.000
121	A	138	ASP	-1	-0.822	-0.894	35.957	-7.995	-7.995	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.034	-0.037	35.353	0.126	0.126	0.000	0.000	0.000	0.000
123	A	140	SER	0	-0.072	-0.058	39.479	0.205	0.205	0.000	0.000	0.000	0.000
124	A	141	ARG	1	0.797	0.866	40.700	7.912	7.912	0.000	0.000	0.000	0.000
125	A	142	VAL	0	0.004	0.013	39.020	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.799	-0.886	42.369	-6.608	-6.608	0.000	0.000	0.000	0.000
127	A	144	LYS	1	0.917	0.952	41.169	7.617	7.617	0.000	0.000	0.000	0.000
128	A	145	GLU	-1	-0.860	-0.945	43.912	-6.873	-6.873	0.000	0.000	0.000	0.000
129	A	146	ALA	0	-0.024	-0.006	46.045	0.040	0.040	0.000	0.000	0.000	0.000
130	A	147	CYS	0	-0.044	-0.017	40.873	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	148	LEU	0	-0.018	-0.013	41.564	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	149	ALA	0	-0.049	-0.017	43.991	0.034	0.034	0.000	0.000	0.000	0.000
133	A	150	GLY	0	0.063	0.040	43.921	0.040	0.040	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.099	-0.051	38.798	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	152	ARG	1	0.872	0.924	42.282	6.775	6.775	0.000	0.000	0.000	0.000
136	A	153	ALA	0	-0.001	0.011	45.399	0.041	0.041	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.022	0.008	39.564	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	155	GLN	0	-0.079	-0.027	42.116	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	156	LEU	0	0.026	0.011	42.537	0.200	0.200	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.811	-0.903	45.070	-6.534	-6.534	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.854	-0.901	42.320	-7.622	-7.622	0.000	0.000	0.000	0.000
142	A	159	GLY	0	0.010	-0.004	42.766	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	160	SER	0	-0.071	-0.047	38.814	-0.195	-0.195	0.000	0.000	0.000	0.000
144	A	161	PHE	0	0.074	0.009	37.912	0.124	0.124	0.000	0.000	0.000	0.000
145	A	162	CYS	0	-0.002	0.008	38.406	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	163	ALA	0	-0.003	-0.019	36.161	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.023	0.003	37.681	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	165	PRO	0	0.026	0.023	40.843	0.050	0.050	0.000	0.000	0.000	0.000
149	A	166	GLU	-1	-0.811	-0.883	44.112	-7.027	-7.027	0.000	0.000	0.000	0.000
150	A	167	GLY	0	-0.005	0.013	43.830	0.108	0.108	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.063	-0.051	38.542	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.801	-0.882	34.719	-8.891	-8.891	0.000	0.000	0.000	0.000
153	A	170	ASN	0	0.000	-0.009	37.962	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	171	ASP	-1	-0.777	-0.862	32.735	-9.824	-9.824	0.000	0.000	0.000	0.000
155	A	172	MET	0	0.010	0.004	31.533	0.061	0.061	0.000	0.000	0.000	0.000
156	A	173	ARG	1	0.762	0.838	28.906	9.836	9.836	0.000	0.000	0.000	0.000
157	A	174	PHE	0	-0.021	0.000	31.183	-0.203	-0.203	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.054	0.035	34.448	0.145	0.145	0.000	0.000	0.000	0.000
159	A	176	TYR	0	-0.038	-0.024	27.161	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	177	CYS	0	-0.045	-0.018	31.380	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	178	ALA	0	0.056	0.032	32.966	0.066	0.066	0.000	0.000	0.000	0.000
162	A	179	SER	0	0.023	-0.010	33.656	0.215	0.215	0.000	0.000	0.000	0.000
163	A	180	CYS	0	-0.057	-0.029	30.640	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.007	0.005	33.190	0.039	0.039	0.000	0.000	0.000	0.000
165	A	182	CYS	0	-0.020	0.001	36.144	0.217	0.217	0.000	0.000	0.000	0.000
166	A	183	TYR	0	-0.009	-0.008	32.857	0.024	0.024	0.000	0.000	0.000	0.000
167	A	184	MET	0	-0.067	-0.035	32.292	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.025	0.012	35.619	0.092	0.092	0.000	0.000	0.000	0.000
169	A	186	ASN	0	-0.034	0.001	38.565	0.409	0.409	0.000	0.000	0.000	0.000
170	A	187	ASN	0	0.076	0.064	40.175	0.221	0.221	0.000	0.000	0.000	0.000
171	A	188	TRP	0	0.058	-0.008	36.171	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	189	SER	0	-0.022	-0.019	42.648	0.035	0.035	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.012	0.021	42.458	0.119	0.119	0.000	0.000	0.000	0.000
174	A	191	MET	0	-0.030	-0.016	37.938	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	192	ASP	-1	-0.806	-0.897	43.505	-6.795	-6.795	0.000	0.000	0.000	0.000
176	A	193	MET	0	0.047	0.005	40.384	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	194	LYS	1	0.944	0.980	42.237	6.381	6.381	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.844	0.914	44.234	6.532	6.532	0.000	0.000	0.000	0.000
179	A	196	ALA	0	0.038	0.027	39.170	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	197	ILE	0	-0.007	-0.013	39.344	-0.193	-0.193	0.000	0.000	0.000	0.000
181	A	198	SER	0	-0.028	-0.003	40.225	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	199	TYR	0	-0.026	-0.020	36.139	0.002	0.002	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.006	-0.006	34.662	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	201	ARG	1	0.806	0.888	36.632	7.769	7.769	0.000	0.000	0.000	0.000
185	A	202	ARG	1	0.812	0.893	38.832	7.438	7.438	0.000	0.000	0.000	0.000
186	A	203	SER	0	-0.024	-0.011	35.067	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	204	MET	0	-0.066	-0.021	34.556	-0.365	-0.365	0.000	0.000	0.000	0.000
188	A	205	SER	0	0.028	0.000	33.461	0.373	0.373	0.000	0.000	0.000	0.000
189	A	206	TYR	0	0.036	0.007	34.862	0.001	0.001	0.000	0.000	0.000	0.000
190	A	207	ASP	-1	-0.828	-0.865	30.898	-10.217	-10.217	0.000	0.000	0.000	0.000
191	A	208	ASN	0	-0.063	-0.054	32.017	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	209	GLY	0	0.037	0.032	29.840	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	210	LEU	0	0.027	-0.004	29.961	0.348	0.348	0.000	0.000	0.000	0.000
194	A	211	ALA	0	0.021	0.034	30.337	-0.463	-0.463	0.000	0.000	0.000	0.000
195	A	212	GLN	0	-0.028	-0.028	30.506	-0.146	-0.146	0.000	0.000	0.000	0.000
196	A	213	GLY	0	0.110	0.046	33.074	0.159	0.159	0.000	0.000	0.000	0.000
197	A	214	ALA	0	-0.010	0.000	36.774	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	215	GLY	0	-0.001	0.004	38.923	0.110	0.110	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.058	-0.012	34.507	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.829	-0.910	29.700	-10.789	-10.789	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.044	-0.034	30.007	-0.184	-0.184	0.000	0.000	0.000	0.000
202	A	219	HIS	0	0.037	-0.005	24.332	-0.287	-0.287	0.000	0.000	0.000	0.000
203	A	220	GLY	0	0.014	0.009	23.433	0.146	0.146	0.000	0.000	0.000	0.000
204	A	221	GLY	0	0.002	0.005	24.475	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	222	SER	0	0.035	0.005	25.223	0.075	0.075	0.000	0.000	0.000	0.000
206	A	223	THR	0	-0.041	-0.038	26.576	0.360	0.360	0.000	0.000	0.000	0.000
207	A	224	PHE	0	0.002	0.004	23.797	0.132	0.132	0.000	0.000	0.000	0.000
208	A	225	CYS	0	-0.044	-0.009	26.335	0.248	0.248	0.000	0.000	0.000	0.000
209	A	226	GLY	0	0.052	0.040	29.089	0.331	0.331	0.000	0.000	0.000	0.000
210	A	227	ILE	0	-0.002	-0.010	28.470	0.250	0.250	0.000	0.000	0.000	0.000
211	A	228	ALA	0	0.016	0.012	27.331	0.168	0.168	0.000	0.000	0.000	0.000
212	A	229	SER	0	0.027	-0.005	29.412	0.228	0.228	0.000	0.000	0.000	0.000
213	A	230	LEU	0	-0.001	-0.006	32.921	0.230	0.230	0.000	0.000	0.000	0.000
214	A	231	CYS	0	-0.107	-0.044	30.465	0.105	0.105	0.000	0.000	0.000	0.000
215	A	232	LEU	0	-0.027	-0.013	30.293	0.119	0.119	0.000	0.000	0.000	0.000
216	A	233	MET	0	-0.032	-0.013	33.792	0.240	0.240	0.000	0.000	0.000	0.000
217	A	234	GLY	0	-0.009	0.015	35.699	0.237	0.237	0.000	0.000	0.000	0.000
218	A	235	LYS	1	0.809	0.881	36.581	7.767	7.767	0.000	0.000	0.000	0.000
219	A	236	LEU	0	-0.022	-0.018	30.677	0.056	0.056	0.000	0.000	0.000	0.000
220	A	237	GLU	-1	-0.898	-0.968	35.073	-9.116	-9.116	0.000	0.000	0.000	0.000
221	A	238	GLU	-1	-0.875	-0.904	37.366	-7.342	-7.342	0.000	0.000	0.000	0.000
222	A	239	VAL	0	-0.017	0.006	37.847	0.195	0.195	0.000	0.000	0.000	0.000
223	A	240	PHE	0	-0.025	-0.016	34.480	0.070	0.070	0.000	0.000	0.000	0.000
224	A	241	SER	0	0.039	-0.011	37.660	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	242	GLU	-1	-0.817	-0.912	35.841	-8.792	-8.792	0.000	0.000	0.000	0.000
226	A	243	LYS	1	0.929	0.960	35.448	7.630	7.630	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.813	-0.865	35.892	-8.233	-8.233	0.000	0.000	0.000	0.000
228	A	245	LEU	0	0.077	0.042	32.528	-0.363	-0.363	0.000	0.000	0.000	0.000
229	A	246	ASN	0	-0.027	-0.031	31.111	-0.683	-0.683	0.000	0.000	0.000	0.000
230	A	247	ARG	1	0.854	0.943	30.978	8.284	8.284	0.000	0.000	0.000	0.000
231	A	248	ILE	0	0.083	0.045	28.795	-0.338	-0.338	0.000	0.000	0.000	0.000
232	A	249	LYS	1	0.898	0.966	26.941	9.903	9.903	0.000	0.000	0.000	0.000
233	A	250	ARG	1	0.944	0.981	25.968	10.021	10.021	0.000	0.000	0.000	0.000
234	A	251	TRP	0	-0.037	-0.030	25.279	-0.739	-0.739	0.000	0.000	0.000	0.000
235	A	252	CYS	0	-0.031	-0.022	23.625	-0.414	-0.414	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.020	0.004	20.779	-0.666	-0.666	0.000	0.000	0.000	0.000
237	A	254	MET	0	-0.046	-0.019	21.037	-0.637	-0.637	0.000	0.000	0.000	0.000
238	A	255	ARG	1	0.863	0.939	20.616	12.922	12.922	0.000	0.000	0.000	0.000
239	A	256	GLN	0	-0.063	-0.037	13.318	0.368	0.368	0.000	0.000	0.000	0.000
240	A	257	GLN	0	-0.015	0.002	16.488	0.550	0.550	0.000	0.000	0.000	0.000
241	A	258	ASN	0	-0.068	-0.052	11.319	-1.579	-1.579	0.000	0.000	0.000	0.000
242	A	259	GLY	0	0.093	0.067	12.353	-0.879	-0.879	0.000	0.000	0.000	0.000
243	A	260	TYR	0	0.039	0.013	12.790	1.815	1.815	0.000	0.000	0.000	0.000
244	A	261	HIS	0	-0.015	0.014	16.430	-0.126	-0.126	0.000	0.000	0.000	0.000
245	A	262	GLY	0	0.024	0.002	19.320	0.327	0.327	0.000	0.000	0.000	0.000
246	A	263	ARG	1	0.867	0.916	22.243	11.975	11.975	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.055	0.018	23.848	-0.535	-0.535	0.000	0.000	0.000	0.000
248	A	265	ASN	0	-0.013	-0.007	24.549	-0.127	-0.127	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.931	0.997	22.714	12.629	12.629	0.000	0.000	0.000	0.000
250	A	267	PRO	0	0.030	0.016	18.205	-0.233	-0.233	0.000	0.000	0.000	0.000
251	A	268	VAL	0	-0.005	-0.011	13.707	0.667	0.667	0.000	0.000	0.000	0.000
252	A	269	ASP	-1	-0.794	-0.890	15.152	-17.954	-17.954	0.000	0.000	0.000	0.000
253	A	270	THR	0	0.036	0.017	11.127	0.592	0.592	0.000	0.000	0.000	0.000
254	A	271	CYS	0	-0.046	-0.021	13.373	0.196	0.196	0.000	0.000	0.000	0.000
255	A	272	TYR	0	0.003	0.005	16.632	1.122	1.122	0.000	0.000	0.000	0.000
256	A	273	SER	0	-0.024	-0.030	12.674	0.682	0.682	0.000	0.000	0.000	0.000
257	A	274	PHE	0	-0.002	0.020	15.237	-0.170	-0.170	0.000	0.000	0.000	0.000
258	A	275	TRP	0	0.017	0.012	17.566	0.676	0.676	0.000	0.000	0.000	0.000
259	A	276	VAL	0	0.027	0.012	19.570	0.751	0.751	0.000	0.000	0.000	0.000
260	A	277	GLY	0	0.032	0.013	17.829	0.447	0.447	0.000	0.000	0.000	0.000
261	A	278	ALA	0	0.005	0.003	18.827	0.360	0.360	0.000	0.000	0.000	0.000
262	A	279	THR	0	0.017	-0.013	21.443	0.770	0.770	0.000	0.000	0.000	0.000
263	A	280	LEU	0	-0.001	-0.013	19.919	0.536	0.536	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.859	0.950	18.613	16.207	16.207	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.016	-0.008	22.951	0.439	0.439	0.000	0.000	0.000	0.000
266	A	283	LEU	0	-0.032	-0.019	26.169	0.460	0.460	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.974	0.976	25.706	10.833	10.833	0.000	0.000	0.000	0.000
268	A	285	ILE	0	0.020	0.021	23.937	-0.036	-0.036	0.000	0.000	0.000	0.000
269	A	286	PHE	0	-0.007	-0.003	14.967	-0.193	-0.193	0.000	0.000	0.000	0.000
270	A	287	GLN	0	-0.030	-0.016	18.752	-0.997	-0.997	0.000	0.000	0.000	0.000
271	A	288	TYR	0	-0.003	0.003	19.888	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	289	THR	0	-0.048	-0.015	16.744	-0.336	-0.336	0.000	0.000	0.000	0.000
273	A	290	ASN	0	-0.001	-0.010	12.673	-1.972	-1.972	0.000	0.000	0.000	0.000
274	A	291	PHE	0	0.095	0.032	11.713	-1.188	-1.188	0.000	0.000	0.000	0.000
275	A	292	GLU	-1	-0.843	-0.922	8.295	-35.388	-35.388	0.000	0.000	0.000	0.000
276	A	293	LYS	1	0.889	0.945	7.740	19.133	19.133	0.000	0.000	0.000	0.000
277	A	294	ASN	0	0.060	0.018	9.272	-1.375	-1.375	0.000	0.000	0.000	0.000
281	A	298	ILE	0	0.026	0.035	7.359	-1.415	-1.415	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.052	-0.025	5.512	5.097	5.097	0.000	0.000	0.000	0.000
286	A	303	ASP	-1	-0.767	-0.875	7.131	-25.702	-25.702	0.000	0.000	0.000	0.000
288	A	305	LEU	0	-0.050	-0.012	7.324	0.948	0.948	0.000	0.000	0.000	0.000
289	A	306	VAL	0	0.022	-0.007	10.733	1.345	1.345	0.000	0.000	0.000	0.000
290	A	307	GLY	0	-0.015	-0.001	11.316	1.200	1.200	0.000	0.000	0.000	0.000
291	A	308	GLY	0	0.061	0.020	12.286	1.231	1.231	0.000	0.000	0.000	0.000
292	A	309	PHE	0	-0.042	-0.040	6.911	-2.859	-2.859	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.033	0.036	11.303	2.369	2.369	0.000	0.000	0.000	0.000
294	A	311	LYS	1	0.899	0.948	12.575	15.189	15.189	0.000	0.000	0.000	0.000
295	A	312	TRP	0	0.005	-0.017	12.845	0.744	0.744	0.000	0.000	0.000	0.000
296	A	313	PRO	0	0.034	0.017	9.035	-0.224	-0.224	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-0.910	-0.957	10.096	-24.805	-24.805	0.000	0.000	0.000	0.000
298	A	315	SER	0	-0.058	-0.020	11.901	2.425	2.425	0.000	0.000	0.000	0.000
299	A	316	HIS	0	0.031	0.009	13.328	-1.798	-1.798	0.000	0.000	0.000	0.000
300	A	317	PRO	0	-0.026	-0.006	13.136	0.117	0.117	0.000	0.000	0.000	0.000
301	A	318	ASP	-1	-0.809	-0.876	14.978	-15.872	-15.872	0.000	0.000	0.000	0.000
302	A	319	ALA	0	0.066	0.017	16.590	-0.911	-0.911	0.000	0.000	0.000	0.000
303	A	320	LEU	0	0.012	0.032	18.199	-0.351	-0.351	0.000	0.000	0.000	0.000
304	A	321	HIS	1	0.744	0.813	14.304	17.674	17.674	0.000	0.000	0.000	0.000
305	A	322	ALA	0	-0.024	0.002	13.150	-1.493	-1.493	0.000	0.000	0.000	0.000
306	A	323	TYR	0	0.021	0.007	13.802	-1.153	-1.153	0.000	0.000	0.000	0.000
307	A	324	PHE	0	0.016	-0.001	15.791	-0.425	-0.425	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.034	0.012	11.619	-0.312	-0.312	0.000	0.000	0.000	0.000
309	A	326	ILE	0	0.002	0.009	11.701	-1.424	-1.424	0.000	0.000	0.000	0.000
310	A	327	CYS	0	-0.011	-0.002	12.864	0.400	0.400	0.000	0.000	0.000	0.000
311	A	328	GLY	0	0.007	-0.009	13.553	0.673	0.673	0.000	0.000	0.000	0.000
312	A	329	LEU	0	-0.037	-0.027	7.676	-0.242	-0.242	0.000	0.000	0.000	0.000
313	A	330	SER	0	0.010	0.001	11.704	0.757	0.757	0.000	0.000	0.000	0.000
314	A	331	LEU	0	-0.042	-0.025	15.171	1.124	1.124	0.000	0.000	0.000	0.000
315	A	332	MET	0	-0.104	-0.024	9.867	1.316	1.316	0.000	0.000	0.000	0.000
316	A	333	GLU	-1	-0.851	-0.887	13.892	-16.801	-16.801	0.000	0.000	0.000	0.000
317	A	334	GLU	-1	-0.796	-0.856	8.149	-39.522	-39.522	0.000	0.000	0.000	0.000
318	A	335	SER	0	0.000	-0.004	11.037	2.469	2.469	0.000	0.000	0.000	0.000
319	A	336	GLY	0	0.012	0.002	12.106	-1.499	-1.499	0.000	0.000	0.000	0.000
320	A	337	ILE	0	-0.074	-0.029	10.971	0.206	0.206	0.000	0.000	0.000	0.000
321	A	338	CYS	0	0.006	0.022	15.344	0.663	0.663	0.000	0.000	0.000	0.000
322	A	339	LYS	1	0.789	0.900	17.557	16.503	16.503	0.000	0.000	0.000	0.000
323	A	340	VAL	0	0.065	0.028	18.654	0.845	0.845	0.000	0.000	0.000	0.000
324	A	341	HIS	0	0.025	0.019	20.869	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	342	PRO	0	-0.041	-0.034	22.287	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	343	ALA	0	0.004	-0.001	23.613	0.004	0.004	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.039	0.025	27.008	0.152	0.152	0.000	0.000	0.000	0.000
328	A	345	ASN	0	-0.035	-0.007	22.367	-0.592	-0.592	0.000	0.000	0.000	0.000
329	A	346	VAL	0	0.092	0.055	23.892	0.012	0.012	0.000	0.000	0.000	0.000
330	A	347	SER	0	-0.006	-0.036	22.406	-0.171	-0.171	0.000	0.000	0.000	0.000
331	A	348	THR	0	-0.045	-0.045	23.129	0.595	0.595	0.000	0.000	0.000	0.000
332	A	349	ARG	1	0.852	0.915	22.488	13.846	13.846	0.000	0.000	0.000	0.000
333	A	350	THR	0	0.035	-0.009	25.946	0.653	0.653	0.000	0.000	0.000	0.000
334	A	351	SER	0	-0.066	-0.039	27.557	0.418	0.418	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-0.838	-0.912	28.708	-10.531	-10.531	0.000	0.000	0.000	0.000
336	A	353	ARG	1	0.921	0.956	30.692	9.630	9.630	0.000	0.000	0.000	0.000
337	A	354	LEU	0	-0.022	-0.003	31.966	0.298	0.298	0.000	0.000	0.000	0.000
338	A	355	ARG	1	0.785	0.887	29.587	10.664	10.664	0.000	0.000	0.000	0.000
339	A	356	ASP	-1	-0.862	-0.934	34.704	-8.916	-8.916	0.000	0.000	0.000	0.000
340	A	357	LEU	0	-0.069	-0.021	35.505	0.268	0.268	0.000	0.000	0.000	0.000
341	A	358	HIS	0	-0.049	-0.020	36.134	0.276	0.276	0.000	0.000	0.000	0.000
342	A	359	GLN	0	-0.008	-0.008	39.629	0.228	0.228	0.000	0.000	0.000	0.000
343	A	360	SER	0	-0.065	-0.039	41.034	0.206	0.206	0.000	0.000	0.000	0.000
344	A	361	TRP	0	0.004	-0.013	39.192	0.106	0.106	0.000	0.000	0.000	0.000
345	A	362	LYS	1	0.743	0.876	41.852	7.770	7.770	0.000	0.000	0.000	0.000
346	A	363	THR	-1	-0.930	-0.949	46.300	-6.458	-6.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:LEU)