FMO DATABASE

FMODB ID: 3G3ZL

Calculation Name: 3JCU-o-Other547

Preferred Name:

Target Type:

Ligand Name: chlorophyll a | chlorophyll b | pheophytin a | protoporphyrin ix containing fe | digalactosyl diacyl glycerol (dgdg) | 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl-2,5-cyclohexadiene-1,4-dione-2,3-dimethyl-5-solanesyl-1,4-benzoquinone | (3s,5r,6s,3's,5'r,6's)-5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol | (1r,3r)-6-{(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4r,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene}-1,5,5-trimethylcyclohexane-1,3-diol | (3r,3'r,6s)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol | 1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | ca-mn4-o5 cluster | bicarbonate ion | fe (ii) ion

Ligand 3-letter code: CLA | CHL | PHO | HEM | DGD | PL9 | XAT | NEX | LUT | SQD | BCR | LMG | LHG | OEX | BCT | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JCU

Chain ID: o

ChEMBL ID:

UniProt ID: P12333

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2729606.64165
FMO2-HF: Nuclear repulsion	2638663.784116
FMO2-HF: Total energy	-90942.857535
FMO2-MP2: Total energy	-91211.703148

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(o:89:ARG)

Summations of interaction energy for fragment #1(o:89:ARG)

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.
-484.76	-482.836	34.846	-18.73	-18.041	-0.195

Interaction energy analysis for fragmet #1(o:89:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.622 / q_NPA : 1.772

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	o	91	THR	0	0.117	0.065	3.838	-0.796	1.098	-0.021	-0.852	-1.021	-0.004
20	o	108	THR	0	-0.040	-0.043	4.742	-1.675	-1.611	-0.001	-0.005	-0.058	0.000
23	o	111	GLN	0	-0.090	-0.036	3.018	-20.311	-17.976	0.181	-0.968	-1.549	-0.008
24	o	112	CYS	0	0.027	0.032	3.135	9.520	10.595	0.007	-0.563	-0.520	-0.003
25	o	113	PRO	0	-0.021	-0.010	3.385	-20.963	-19.861	0.012	-0.424	-0.690	-0.003
26	o	114	THR	0	-0.100	-0.074	2.334	-11.146	-10.240	3.375	-1.436	-2.845	-0.016
27	o	115	VAL	0	0.006	0.011	4.621	6.740	6.789	-0.001	-0.021	-0.027	0.000
28	o	116	GLU	-1	-0.870	-0.902	4.546	-85.063	-84.967	-0.001	-0.010	-0.084	0.000
48	o	137	GLU	-1	-0.724	-0.843	1.675	-182.305	-188.937	30.186	-14.074	-9.480	-0.161
49	o	138	PRO	0	-0.052	-0.023	5.098	-4.140	-4.091	-0.001	-0.001	-0.047	0.000
50	o	139	THR	0	-0.051	-0.043	3.589	-1.205	-0.957	0.005	-0.048	-0.205	0.000
209	o	298	ILE	0	0.005	0.013	4.578	-4.515	-4.403	-0.001	-0.004	-0.106	0.000
235	o	324	VAL	0	-0.046	0.001	2.940	1.617	2.243	1.106	-0.324	-1.409	0.000
4	o	92	TYR	0	0.048	0.005	6.588	-0.330	-0.330	0.000	0.000	0.000	0.000
5	o	93	ASP	-1	-0.874	-0.938	9.093	-41.967	-41.967	0.000	0.000	0.000	0.000
6	o	94	GLU	-1	-0.875	-0.922	7.060	-66.655	-66.655	0.000	0.000	0.000	0.000
7	o	95	ILE	0	-0.051	-0.032	5.216	1.727	1.727	0.000	0.000	0.000	0.000
8	o	96	GLN	0	-0.009	-0.003	9.012	4.615	4.615	0.000	0.000	0.000	0.000
9	o	97	SER	0	-0.055	-0.033	11.973	3.741	3.741	0.000	0.000	0.000	0.000
10	o	98	LYS	1	0.867	0.965	7.082	61.504	61.504	0.000	0.000	0.000	0.000
11	o	99	THR	0	0.001	-0.019	12.572	1.936	1.936	0.000	0.000	0.000	0.000
12	o	100	TYR	0	0.057	0.003	14.122	-0.740	-0.740	0.000	0.000	0.000	0.000
13	o	101	LEU	0	-0.052	-0.049	15.019	-0.820	-0.820	0.000	0.000	0.000	0.000
14	o	102	GLU	-1	-0.816	-0.881	11.870	-39.624	-39.624	0.000	0.000	0.000	0.000
15	o	103	VAL	0	0.004	0.014	9.786	-2.549	-2.549	0.000	0.000	0.000	0.000
16	o	104	LYS	1	0.924	0.977	11.300	29.524	29.524	0.000	0.000	0.000	0.000
17	o	105	GLY	0	-0.019	0.001	13.260	-0.102	-0.102	0.000	0.000	0.000	0.000
18	o	106	THR	0	-0.033	-0.020	8.212	-2.969	-2.969	0.000	0.000	0.000	0.000
19	o	107	GLY	0	0.006	-0.010	8.362	-4.382	-4.382	0.000	0.000	0.000	0.000
21	o	109	ALA	0	0.034	0.015	6.920	-3.296	-3.296	0.000	0.000	0.000	0.000
22	o	110	ASN	0	-0.008	0.024	7.269	6.225	6.225	0.000	0.000	0.000	0.000
29	o	117	GLY	0	-0.014	-0.027	9.033	2.814	2.814	0.000	0.000	0.000	0.000
30	o	118	GLY	0	-0.086	-0.050	11.340	1.404	1.404	0.000	0.000	0.000	0.000
31	o	119	VAL	0	-0.003	-0.010	13.933	-0.702	-0.702	0.000	0.000	0.000	0.000
32	o	120	ASP	-1	-0.816	-0.892	13.257	-41.655	-41.655	0.000	0.000	0.000	0.000
33	o	121	SER	0	0.005	0.004	14.363	2.317	2.317	0.000	0.000	0.000	0.000
34	o	122	PHE	0	0.003	-0.011	15.642	-1.009	-1.009	0.000	0.000	0.000	0.000
35	o	123	ALA	0	0.010	-0.002	17.624	1.451	1.451	0.000	0.000	0.000	0.000
36	o	124	PHE	0	-0.030	0.002	16.021	1.172	1.172	0.000	0.000	0.000	0.000
37	o	125	LYS	1	0.960	0.980	21.357	23.385	23.385	0.000	0.000	0.000	0.000
38	o	126	PRO	0	0.030	0.017	24.567	-0.569	-0.569	0.000	0.000	0.000	0.000
39	o	127	GLY	0	-0.014	-0.001	26.798	0.460	0.460	0.000	0.000	0.000	0.000
40	o	128	LYS	1	0.924	0.958	25.630	19.666	19.666	0.000	0.000	0.000	0.000
41	o	129	TYR	0	0.022	-0.018	20.903	-0.130	-0.130	0.000	0.000	0.000	0.000
42	o	130	THR	0	-0.023	-0.003	20.908	-0.029	-0.029	0.000	0.000	0.000	0.000
43	o	131	ALA	0	0.001	-0.011	16.710	-0.749	-0.749	0.000	0.000	0.000	0.000
44	o	132	LYS	1	0.860	0.920	15.813	29.246	29.246	0.000	0.000	0.000	0.000
45	o	133	LYS	1	0.896	0.971	11.754	42.659	42.659	0.000	0.000	0.000	0.000
46	o	134	PHE	0	0.030	0.003	11.847	-1.840	-1.840	0.000	0.000	0.000	0.000
47	o	136	LEU	0	-0.024	-0.023	7.365	-1.949	-1.949	0.000	0.000	0.000	0.000
51	o	140	LYS	1	0.829	0.905	6.403	49.198	49.198	0.000	0.000	0.000	0.000
52	o	141	PHE	0	0.085	0.053	10.193	1.006	1.006	0.000	0.000	0.000	0.000
53	o	142	ALA	0	-0.044	-0.024	13.032	0.590	0.590	0.000	0.000	0.000	0.000
54	o	143	VAL	0	0.020	0.020	16.021	0.437	0.437	0.000	0.000	0.000	0.000
55	o	144	LYS	1	0.852	0.908	19.604	22.436	22.436	0.000	0.000	0.000	0.000
56	o	145	ALA	0	-0.045	-0.021	22.673	0.306	0.306	0.000	0.000	0.000	0.000
57	o	146	GLU	-1	-0.791	-0.889	25.521	-19.653	-19.653	0.000	0.000	0.000	0.000
58	o	147	GLY	0	-0.024	0.003	28.632	0.709	0.709	0.000	0.000	0.000	0.000
59	o	148	ILE	0	-0.003	-0.011	29.632	-0.424	-0.424	0.000	0.000	0.000	0.000
60	o	149	SER	0	-0.011	-0.006	27.823	-0.100	-0.100	0.000	0.000	0.000	0.000
61	o	150	LYS	1	0.935	0.956	26.403	20.548	20.548	0.000	0.000	0.000	0.000
62	o	151	ASN	0	0.045	0.022	30.158	0.183	0.183	0.000	0.000	0.000	0.000
63	o	152	SER	0	0.029	0.002	32.852	-0.029	-0.029	0.000	0.000	0.000	0.000
64	o	153	GLY	0	0.037	0.012	30.264	0.162	0.162	0.000	0.000	0.000	0.000
65	o	154	PRO	0	-0.072	0.007	25.718	-0.070	-0.070	0.000	0.000	0.000	0.000
66	o	155	ASP	-1	-0.846	-0.912	22.453	-22.914	-22.914	0.000	0.000	0.000	0.000
67	o	156	PHE	0	-0.030	-0.027	16.796	0.050	0.050	0.000	0.000	0.000	0.000
68	o	157	GLN	0	0.023	0.018	19.434	-0.314	-0.314	0.000	0.000	0.000	0.000
69	o	158	ASN	0	0.019	-0.002	15.019	0.447	0.447	0.000	0.000	0.000	0.000
70	o	159	THR	0	-0.064	-0.039	15.315	1.477	1.477	0.000	0.000	0.000	0.000
71	o	160	LYS	1	0.861	0.921	15.059	25.684	25.684	0.000	0.000	0.000	0.000
72	o	161	LEU	0	0.028	0.023	11.433	2.020	2.020	0.000	0.000	0.000	0.000
73	o	162	MET	0	-0.044	-0.020	15.107	0.980	0.980	0.000	0.000	0.000	0.000
74	o	163	THR	0	-0.002	0.002	15.487	0.293	0.293	0.000	0.000	0.000	0.000
75	o	164	ARG	1	0.950	0.981	13.939	31.852	31.852	0.000	0.000	0.000	0.000
76	o	165	LEU	0	0.001	0.014	8.861	0.261	0.261	0.000	0.000	0.000	0.000
77	o	166	THR	0	-0.020	-0.034	11.577	-0.661	-0.661	0.000	0.000	0.000	0.000
78	o	167	TYR	0	-0.024	-0.009	6.206	2.691	2.691	0.000	0.000	0.000	0.000
79	o	168	THR	0	-0.022	-0.025	6.752	0.713	0.713	0.000	0.000	0.000	0.000
80	o	169	LEU	0	-0.019	0.010	9.713	3.066	3.066	0.000	0.000	0.000	0.000
81	o	170	ASP	-1	-0.823	-0.943	9.668	-53.885	-53.885	0.000	0.000	0.000	0.000
82	o	171	GLU	-1	-0.987	-0.996	11.548	-33.553	-33.553	0.000	0.000	0.000	0.000
83	o	172	ILE	0	-0.047	0.002	13.632	2.285	2.285	0.000	0.000	0.000	0.000
84	o	173	GLU	-1	-0.911	-0.948	15.900	-28.993	-28.993	0.000	0.000	0.000	0.000
85	o	174	GLY	0	-0.011	-0.032	18.754	0.426	0.426	0.000	0.000	0.000	0.000
86	o	175	PRO	0	-0.030	-0.003	21.117	-0.521	-0.521	0.000	0.000	0.000	0.000
87	o	176	PHE	0	0.036	-0.004	16.632	-0.496	-0.496	0.000	0.000	0.000	0.000
88	o	177	GLU	-1	-0.940	-0.988	21.231	-21.496	-21.496	0.000	0.000	0.000	0.000
89	o	178	VAL	0	0.004	0.030	21.724	-0.093	-0.093	0.000	0.000	0.000	0.000
90	o	179	SER	0	-0.001	-0.003	24.381	1.258	1.258	0.000	0.000	0.000	0.000
91	o	180	SER	0	-0.021	-0.040	27.244	-0.294	-0.294	0.000	0.000	0.000	0.000
92	o	181	ASP	-1	-0.892	-0.920	28.381	-20.970	-20.970	0.000	0.000	0.000	0.000
93	o	182	GLY	0	0.002	0.008	25.366	-0.127	-0.127	0.000	0.000	0.000	0.000
94	o	183	THR	0	-0.119	-0.080	23.821	-1.187	-1.187	0.000	0.000	0.000	0.000
95	o	184	VAL	0	-0.001	-0.006	19.923	0.235	0.235	0.000	0.000	0.000	0.000
96	o	185	LYS	1	0.909	0.950	23.066	21.138	21.138	0.000	0.000	0.000	0.000
97	o	186	PHE	0	0.042	0.040	16.487	0.302	0.302	0.000	0.000	0.000	0.000
98	o	187	GLU	-1	-0.960	-0.981	20.972	-22.330	-22.330	0.000	0.000	0.000	0.000
99	o	188	GLU	-1	-0.873	-0.933	18.229	-27.978	-27.978	0.000	0.000	0.000	0.000
100	o	189	LYS	1	0.836	0.931	20.201	24.687	24.687	0.000	0.000	0.000	0.000
101	o	190	ASP	-1	-0.861	-0.934	20.450	-25.180	-25.180	0.000	0.000	0.000	0.000
102	o	191	GLY	0	0.048	0.039	18.074	-0.265	-0.265	0.000	0.000	0.000	0.000
103	o	192	ILE	0	-0.029	-0.028	14.818	-0.940	-0.940	0.000	0.000	0.000	0.000
104	o	193	ASP	-1	-0.658	-0.808	15.054	-30.286	-30.286	0.000	0.000	0.000	0.000
105	o	194	TYR	0	-0.084	-0.027	16.938	0.552	0.552	0.000	0.000	0.000	0.000
106	o	195	ALA	0	0.055	0.047	13.956	-0.248	-0.248	0.000	0.000	0.000	0.000
107	o	196	ALA	0	-0.027	-0.019	15.987	0.783	0.783	0.000	0.000	0.000	0.000
108	o	197	VAL	0	0.000	0.005	14.100	-1.606	-1.606	0.000	0.000	0.000	0.000
109	o	198	THR	0	-0.033	-0.036	16.799	2.698	2.698	0.000	0.000	0.000	0.000
110	o	199	VAL	0	0.025	0.028	15.191	-1.254	-1.254	0.000	0.000	0.000	0.000
111	o	200	GLN	0	-0.009	-0.007	18.146	1.783	1.783	0.000	0.000	0.000	0.000
112	o	201	LEU	0	0.048	0.034	20.151	-1.203	-1.203	0.000	0.000	0.000	0.000
113	o	202	PRO	0	-0.014	-0.011	21.069	0.424	0.424	0.000	0.000	0.000	0.000
114	o	203	GLY	0	0.031	0.008	23.791	0.428	0.428	0.000	0.000	0.000	0.000
115	o	204	GLY	0	-0.022	-0.004	25.440	0.671	0.671	0.000	0.000	0.000	0.000
116	o	205	GLU	-1	-0.846	-0.917	25.696	-21.509	-21.509	0.000	0.000	0.000	0.000
117	o	206	ARG	1	0.908	0.945	22.921	21.913	21.913	0.000	0.000	0.000	0.000
118	o	207	VAL	0	0.067	0.032	20.287	0.821	0.821	0.000	0.000	0.000	0.000
119	o	208	PRO	0	-0.029	-0.015	20.517	-1.403	-1.403	0.000	0.000	0.000	0.000
120	o	209	PHE	0	0.025	-0.002	15.111	0.584	0.584	0.000	0.000	0.000	0.000
121	o	210	LEU	0	0.017	0.019	18.133	-0.843	-0.843	0.000	0.000	0.000	0.000
122	o	211	PHE	0	-0.014	0.010	10.582	0.934	0.934	0.000	0.000	0.000	0.000
123	o	212	THR	0	-0.057	-0.065	15.640	0.437	0.437	0.000	0.000	0.000	0.000
124	o	213	ILE	0	0.032	0.015	13.280	-0.284	-0.284	0.000	0.000	0.000	0.000
125	o	214	LYS	1	0.872	0.930	17.719	26.690	26.690	0.000	0.000	0.000	0.000
126	o	215	GLN	0	-0.046	-0.040	21.239	1.007	1.007	0.000	0.000	0.000	0.000
127	o	216	LEU	0	-0.024	0.002	17.326	0.439	0.439	0.000	0.000	0.000	0.000
128	o	217	VAL	0	0.032	0.018	21.377	0.278	0.278	0.000	0.000	0.000	0.000
129	o	218	ALA	0	-0.032	-0.017	19.001	0.195	0.195	0.000	0.000	0.000	0.000
130	o	219	SER	0	-0.009	-0.002	20.964	0.434	0.434	0.000	0.000	0.000	0.000
131	o	220	GLY	0	0.005	0.003	22.795	-0.267	-0.267	0.000	0.000	0.000	0.000
132	o	221	LYS	1	0.903	0.934	21.781	26.468	26.468	0.000	0.000	0.000	0.000
133	o	222	PRO	0	0.063	0.024	17.951	-0.735	-0.735	0.000	0.000	0.000	0.000
134	o	223	GLU	-1	-0.840	-0.901	17.154	-28.984	-28.984	0.000	0.000	0.000	0.000
135	o	224	SER	0	-0.093	-0.045	17.505	-1.335	-1.335	0.000	0.000	0.000	0.000
136	o	225	PHE	0	0.003	0.033	16.576	1.606	1.606	0.000	0.000	0.000	0.000
137	o	226	SER	0	-0.021	-0.030	18.738	-1.451	-1.451	0.000	0.000	0.000	0.000
138	o	227	GLY	0	0.047	0.026	20.432	0.912	0.912	0.000	0.000	0.000	0.000
139	o	228	ASP	-1	-0.876	-0.936	20.871	-24.059	-24.059	0.000	0.000	0.000	0.000
140	o	229	PHE	0	-0.015	-0.016	17.944	0.092	0.092	0.000	0.000	0.000	0.000
141	o	230	LEU	0	-0.063	-0.035	22.382	0.887	0.887	0.000	0.000	0.000	0.000
142	o	231	VAL	0	0.040	0.022	20.816	-1.248	-1.248	0.000	0.000	0.000	0.000
143	o	232	PRO	0	-0.022	-0.006	22.674	1.085	1.085	0.000	0.000	0.000	0.000
144	o	233	SER	0	0.010	-0.005	24.190	-0.488	-0.488	0.000	0.000	0.000	0.000
145	o	234	TYR	0	-0.048	-0.034	20.111	-0.419	-0.419	0.000	0.000	0.000	0.000
146	o	235	ARG	1	0.787	0.905	24.376	21.970	21.970	0.000	0.000	0.000	0.000
147	o	236	GLY	0	0.106	0.049	27.866	0.114	0.114	0.000	0.000	0.000	0.000
148	o	237	SER	0	0.076	0.014	29.624	0.164	0.164	0.000	0.000	0.000	0.000
149	o	238	SER	0	-0.055	-0.012	32.968	0.422	0.422	0.000	0.000	0.000	0.000
150	o	239	PHE	0	-0.031	-0.009	30.070	-0.104	-0.104	0.000	0.000	0.000	0.000
151	o	240	LEU	0	-0.005	0.010	32.814	0.520	0.520	0.000	0.000	0.000	0.000
152	o	241	ASP	-1	-0.749	-0.837	34.043	-16.446	-16.446	0.000	0.000	0.000	0.000
153	o	242	PRO	0	0.003	-0.022	34.445	0.349	0.349	0.000	0.000	0.000	0.000
154	o	243	LYS	1	0.845	0.935	37.463	14.697	14.697	0.000	0.000	0.000	0.000
155	o	244	GLY	0	0.028	0.017	39.176	0.418	0.418	0.000	0.000	0.000	0.000
156	o	245	ARG	1	0.866	0.925	38.350	15.350	15.350	0.000	0.000	0.000	0.000
157	o	246	GLY	0	0.049	0.011	36.215	-0.555	-0.555	0.000	0.000	0.000	0.000
158	o	247	GLY	0	0.001	0.014	35.856	0.282	0.282	0.000	0.000	0.000	0.000
159	o	248	SER	0	-0.038	-0.039	36.644	0.055	0.055	0.000	0.000	0.000	0.000
160	o	249	THR	0	-0.001	0.012	37.313	0.282	0.282	0.000	0.000	0.000	0.000
161	o	250	GLY	0	-0.001	-0.010	38.934	-0.289	-0.289	0.000	0.000	0.000	0.000
162	o	251	TYR	0	-0.081	-0.045	41.109	0.237	0.237	0.000	0.000	0.000	0.000
163	o	252	ASP	-1	-0.804	-0.907	41.536	-13.636	-13.636	0.000	0.000	0.000	0.000
164	o	253	ASN	0	0.012	0.010	42.930	-0.265	-0.265	0.000	0.000	0.000	0.000
165	o	254	ALA	0	-0.011	-0.012	43.753	-0.119	-0.119	0.000	0.000	0.000	0.000
166	o	255	VAL	0	0.003	-0.017	44.882	0.324	0.324	0.000	0.000	0.000	0.000
167	o	256	ALA	0	-0.094	-0.046	46.344	0.222	0.222	0.000	0.000	0.000	0.000
168	o	257	LEU	0	0.024	0.018	47.483	0.153	0.153	0.000	0.000	0.000	0.000
169	o	258	PRO	0	-0.009	0.003	50.328	-0.056	-0.056	0.000	0.000	0.000	0.000
170	o	259	ALA	0	0.058	0.022	52.547	-0.073	-0.073	0.000	0.000	0.000	0.000
171	o	260	GLY	0	0.067	0.034	49.889	-0.098	-0.098	0.000	0.000	0.000	0.000
172	o	261	GLY	0	-0.029	-0.035	47.186	-0.307	-0.307	0.000	0.000	0.000	0.000
173	o	262	ARG	1	0.899	0.954	47.821	11.913	11.913	0.000	0.000	0.000	0.000
174	o	263	GLY	0	-0.052	-0.009	50.343	0.083	0.083	0.000	0.000	0.000	0.000
175	o	264	ASP	-1	-0.879	-0.934	50.703	-11.637	-11.637	0.000	0.000	0.000	0.000
176	o	265	GLU	-1	-0.952	-0.992	45.608	-12.770	-12.770	0.000	0.000	0.000	0.000
177	o	266	GLU	-1	-0.978	-0.992	45.584	-12.223	-12.223	0.000	0.000	0.000	0.000
178	o	267	GLU	-1	-0.989	-0.980	42.766	-14.022	-14.022	0.000	0.000	0.000	0.000
179	o	268	LEU	0	-0.031	-0.024	42.053	-0.377	-0.377	0.000	0.000	0.000	0.000
180	o	269	GLN	0	0.040	0.029	42.018	-0.257	-0.257	0.000	0.000	0.000	0.000
181	o	270	LYS	1	0.866	0.941	35.760	16.023	16.023	0.000	0.000	0.000	0.000
182	o	271	GLU	-1	-0.910	-0.973	37.519	-16.008	-16.008	0.000	0.000	0.000	0.000
183	o	272	ASN	0	-0.039	-0.014	38.722	-0.331	-0.331	0.000	0.000	0.000	0.000
184	o	273	ASN	0	0.032	0.020	39.916	-0.111	-0.111	0.000	0.000	0.000	0.000
185	o	274	LYS	1	0.829	0.914	34.863	16.416	16.416	0.000	0.000	0.000	0.000
186	o	275	ASN	0	-0.026	-0.007	34.684	0.323	0.323	0.000	0.000	0.000	0.000
187	o	276	VAL	0	-0.027	-0.019	30.674	-0.436	-0.436	0.000	0.000	0.000	0.000
188	o	277	ALA	0	-0.005	0.005	31.514	-0.141	-0.141	0.000	0.000	0.000	0.000
189	o	278	SER	0	-0.030	-0.032	26.278	-0.597	-0.597	0.000	0.000	0.000	0.000
190	o	279	SER	0	0.011	0.012	26.104	0.292	0.292	0.000	0.000	0.000	0.000
191	o	280	LYS	1	0.935	0.964	25.213	22.048	22.048	0.000	0.000	0.000	0.000
192	o	281	GLY	0	-0.008	0.008	21.071	0.050	0.050	0.000	0.000	0.000	0.000
193	o	282	THR	0	-0.027	0.000	20.599	0.173	0.173	0.000	0.000	0.000	0.000
194	o	283	ILE	0	0.007	-0.009	13.389	-1.342	-1.342	0.000	0.000	0.000	0.000
195	o	284	THR	0	-0.040	-0.011	16.078	0.645	0.645	0.000	0.000	0.000	0.000
196	o	285	LEU	0	0.016	-0.016	12.838	-2.238	-2.238	0.000	0.000	0.000	0.000
197	o	286	SER	0	-0.052	-0.020	13.349	1.386	1.386	0.000	0.000	0.000	0.000
198	o	287	VAL	0	0.004	-0.004	12.627	-3.420	-3.420	0.000	0.000	0.000	0.000
199	o	288	THR	0	-0.123	-0.064	9.472	-0.317	-0.317	0.000	0.000	0.000	0.000
200	o	289	SER	0	0.021	-0.011	10.180	1.310	1.310	0.000	0.000	0.000	0.000
201	o	290	SER	0	-0.051	-0.035	11.471	-1.303	-1.303	0.000	0.000	0.000	0.000
202	o	291	LYS	1	0.954	0.983	11.776	41.203	41.203	0.000	0.000	0.000	0.000
203	o	292	PRO	0	0.002	-0.012	15.057	0.264	0.264	0.000	0.000	0.000	0.000
204	o	293	GLU	-1	-0.973	-0.988	17.183	-27.831	-27.831	0.000	0.000	0.000	0.000
205	o	294	THR	0	-0.058	-0.043	13.193	0.962	0.962	0.000	0.000	0.000	0.000
206	o	295	GLY	0	0.049	0.045	16.173	-0.405	-0.405	0.000	0.000	0.000	0.000
207	o	296	GLU	-1	-0.814	-0.867	11.335	-49.438	-49.438	0.000	0.000	0.000	0.000
208	o	297	VAL	0	-0.027	-0.008	11.740	1.824	1.824	0.000	0.000	0.000	0.000
210	o	299	GLY	0	0.061	0.035	8.079	5.403	5.403	0.000	0.000	0.000	0.000
211	o	300	VAL	0	-0.026	-0.002	8.058	-7.250	-7.250	0.000	0.000	0.000	0.000
212	o	301	PHE	0	0.009	0.007	7.432	4.559	4.559	0.000	0.000	0.000	0.000
213	o	302	GLN	0	0.021	0.009	10.956	-1.458	-1.458	0.000	0.000	0.000	0.000
214	o	303	SER	0	0.004	0.000	13.611	1.666	1.666	0.000	0.000	0.000	0.000
215	o	304	LEU	0	-0.008	0.006	15.628	-0.521	-0.521	0.000	0.000	0.000	0.000
216	o	305	GLN	0	0.051	0.010	17.251	-0.008	-0.008	0.000	0.000	0.000	0.000
217	o	306	PRO	0	0.036	0.024	20.102	-0.323	-0.323	0.000	0.000	0.000	0.000
218	o	307	SER	0	-0.015	-0.013	21.219	-0.838	-0.838	0.000	0.000	0.000	0.000
219	o	308	ASP	-1	-0.777	-0.872	22.169	-21.210	-21.210	0.000	0.000	0.000	0.000
220	o	309	THR	0	-0.043	-0.006	24.532	0.357	0.357	0.000	0.000	0.000	0.000
221	o	310	ASP	-1	-0.877	-0.945	27.867	-18.678	-18.678	0.000	0.000	0.000	0.000
222	o	311	LEU	0	0.011	-0.006	29.744	0.417	0.417	0.000	0.000	0.000	0.000
223	o	312	GLY	0	0.034	0.018	31.314	0.601	0.601	0.000	0.000	0.000	0.000
224	o	313	ALA	0	-0.011	-0.001	32.709	0.511	0.511	0.000	0.000	0.000	0.000
225	o	314	LYS	1	0.814	0.895	30.126	17.818	17.818	0.000	0.000	0.000	0.000
226	o	315	VAL	0	0.029	0.013	29.879	-0.100	-0.100	0.000	0.000	0.000	0.000
227	o	316	PRO	0	-0.015	0.010	25.854	-0.314	-0.314	0.000	0.000	0.000	0.000
228	o	317	LYS	1	0.806	0.881	23.647	21.843	21.843	0.000	0.000	0.000	0.000
229	o	318	ASP	-1	-0.857	-0.921	22.327	-23.522	-23.522	0.000	0.000	0.000	0.000
230	o	319	VAL	0	-0.049	-0.042	16.362	-0.386	-0.386	0.000	0.000	0.000	0.000
231	o	320	LYS	1	0.843	0.931	14.845	32.971	32.971	0.000	0.000	0.000	0.000
232	o	321	ILE	0	-0.045	-0.019	11.189	-1.144	-1.144	0.000	0.000	0.000	0.000
233	o	322	GLU	-1	-0.799	-0.897	10.178	-39.522	-39.522	0.000	0.000	0.000	0.000
234	o	323	GLY	0	0.010	-0.002	6.570	-2.449	-2.449	0.000	0.000	0.000	0.000
236	o	325	TRP	0	-0.007	-0.016	5.886	-2.311	-2.311	0.000	0.000	0.000	0.000
237	o	326	TYR	0	-0.008	-0.030	6.321	-1.763	-1.763	0.000	0.000	0.000	0.000
238	o	327	ALA	0	0.022	0.006	8.282	3.097	3.097	0.000	0.000	0.000	0.000
239	o	328	GLN	0	-0.016	-0.008	11.807	0.286	0.286	0.000	0.000	0.000	0.000
240	o	329	LEU	0	-0.025	0.005	14.284	1.320	1.320	0.000	0.000	0.000	0.000
241	o	330	GLU	-1	-0.849	-0.910	17.889	-29.452	-29.452	0.000	0.000	0.000	0.000
242	o	331	GLN	-1	-0.967	-0.974	21.263	-22.686	-22.686	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(o:89:ARG)