FMO DATABASE

FMODB ID: 1V66Z

Calculation Name: 5B5N-H-Xray547

Preferred Name:

Target Type:

Ligand Name: bacteriochlorophyll a | bacteriopheophytin a | protoporphyrin ix containing fe | ubiquinone-8 | menaquinone 8 | spirilloxanthin | (1r)-2-{[(s)-{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate | di-palmitoyl-3-sn-phosphatidylethanolamine | phosphate ion | barium ion | fe (iii) ion

Ligand 3-letter code: BCL | BPH | HEM | UQ8 | MQ8 | CRT | PGW | PEF | PO4 | BA | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B5N

Chain ID: H

ChEMBL ID:

UniProt ID: D2Z0P5

Base Structure: X-ray

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2754375.778432
FMO2-HF: Nuclear repulsion	2657238.344202
FMO2-HF: Total energy	-97137.43423
FMO2-MP2: Total energy	-97424.521105

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
2.871	6.908	0.972	-2.072	-2.937	-0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.918

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	4	GLY	0	0.070	0.031	3.362	7.563	10.341	-0.017	-1.304	-1.457	-0.005
4	A	5	ILE	0	-0.035	-0.007	2.147	-0.808	0.440	0.990	-0.761	-1.477	-0.002
5	A	6	THR	0	0.002	0.007	4.959	2.537	2.548	-0.001	-0.007	-0.003	0.000
6	A	7	HIS	0	0.011	0.002	7.960	1.385	1.385	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.003	-0.002	10.971	1.087	1.087	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.008	0.016	14.126	1.009	1.009	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.816	-0.907	15.585	-16.457	-16.457	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.028	-0.001	17.352	0.716	0.716	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.002	0.023	20.186	0.798	0.798	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.023	0.012	19.572	0.156	0.156	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.006	-0.010	19.195	0.591	0.591	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.017	-0.025	22.874	0.597	0.597	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.009	-0.004	25.368	0.552	0.552	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.003	0.000	22.561	0.690	0.690	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.002	-0.001	27.085	0.431	0.431	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.013	0.001	28.970	0.425	0.425	0.000	0.000	0.000	0.000
19	A	20	TRP	0	0.024	0.005	29.645	0.511	0.511	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.025	-0.008	29.147	0.332	0.332	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.000	0.008	32.993	0.307	0.307	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.001	0.003	35.032	0.336	0.336	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.029	-0.004	33.642	0.279	0.279	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.021	0.019	37.485	0.235	0.235	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.010	-0.002	39.257	0.250	0.250	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.011	0.002	40.853	0.251	0.251	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.019	-0.012	40.494	0.236	0.236	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.005	-0.009	43.458	0.179	0.179	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.020	0.007	44.730	0.174	0.174	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.857	0.909	46.677	6.516	6.516	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.872	0.938	46.860	6.583	6.583	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.796	-0.872	49.783	-6.023	-6.023	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.851	-0.912	50.853	-6.137	-6.137	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.724	0.858	51.040	6.267	6.267	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.730	0.811	52.362	6.011	6.011	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.785	-0.864	57.310	-5.099	-5.099	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.009	0.000	59.110	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.015	0.011	54.657	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.047	-0.050	58.900	0.026	0.026	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.027	-0.002	56.962	0.065	0.065	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.886	-0.933	60.831	-4.792	-4.792	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.004	-0.015	61.778	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.759	-0.874	63.932	-4.607	-4.607	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.882	0.933	58.290	5.306	5.306	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.029	-0.017	62.585	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.830	-0.902	64.591	-4.600	-4.600	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.841	0.916	66.511	4.666	4.666	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.094	-0.052	64.178	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.032	0.014	66.209	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.032	0.020	65.735	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.916	0.954	60.844	5.004	5.004	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.034	-0.011	58.826	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.944	0.973	59.482	5.073	5.073	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.011	0.010	57.062	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.068	0.043	53.461	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.008	0.008	52.501	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.026	0.022	43.368	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.023	-0.008	46.071	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.820	-0.909	47.951	-5.912	-5.912	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.002	-0.016	50.617	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.080	-0.026	51.290	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.854	-0.933	52.605	-5.885	-5.885	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.041	-0.017	54.862	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.906	0.978	54.231	5.813	5.813	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.011	-0.008	57.860	0.069	0.069	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.008	-0.009	58.131	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.029	0.011	62.433	0.086	0.086	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.038	-0.010	65.107	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.029	0.014	67.069	0.033	0.033	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.012	-0.017	69.594	0.059	0.059	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.031	-0.022	72.721	0.047	0.047	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.003	0.014	71.949	0.033	0.033	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.022	0.018	70.907	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.045	-0.045	64.907	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.007	0.012	64.261	0.048	0.048	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.023	0.009	61.485	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.027	0.034	59.156	0.054	0.054	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.041	0.032	56.575	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.690	0.792	59.542	5.086	5.086	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.012	-0.003	63.165	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.862	-0.919	65.584	-4.838	-4.838	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.018	-0.013	67.977	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.004	-0.005	69.884	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.003	0.009	71.676	0.072	0.072	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.018	-0.004	73.661	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.043	0.016	72.455	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.030	-0.019	75.520	0.063	0.063	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.005	-0.010	75.923	0.023	0.023	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.002	0.012	77.666	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.013	-0.016	74.101	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.013	0.001	73.789	0.048	0.048	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.012	-0.001	72.996	0.037	0.037	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.003	0.001	73.624	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.008	0.011	69.540	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.025	0.002	65.783	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.004	0.001	65.673	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.043	-0.022	66.442	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.005	0.012	69.892	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.001	-0.010	71.283	0.043	0.043	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.013	0.006	74.509	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.012	-0.003	77.130	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.008	-0.006	79.232	0.043	0.043	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.018	-0.007	82.421	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.806	-0.914	84.787	-3.811	-3.811	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.003	-0.001	80.144	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.050	0.003	80.461	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.014	-0.015	81.526	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.051	-0.021	79.518	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.028	0.025	78.250	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.035	0.010	73.036	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.033	0.031	72.206	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.027	-0.019	72.069	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.004	0.001	73.044	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.055	-0.002	72.236	0.039	0.039	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.033	-0.049	71.875	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.020	0.021	68.883	0.053	0.053	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.866	-0.935	71.761	-4.191	-4.191	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.870	0.943	69.024	4.583	4.583	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.034	0.006	71.335	0.068	0.068	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.957	0.975	74.399	4.128	4.128	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.037	0.014	72.904	0.092	0.092	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.049	-0.025	76.123	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.766	-0.862	70.544	-4.650	-4.650	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.055	-0.023	72.405	0.075	0.075	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.008	-0.008	72.072	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.005	0.000	68.290	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.845	-0.928	71.676	-4.421	-4.421	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.017	0.002	74.655	0.037	0.037	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.013	-0.004	75.905	0.068	0.068	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.007	-0.004	76.703	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.835	0.923	69.242	4.676	4.676	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.012	0.005	73.253	0.018	0.018	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.004	-0.004	77.250	0.041	0.041	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.016	0.029	80.936	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.002	0.003	82.480	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.760	0.867	84.417	3.715	3.715	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.064	-0.032	83.733	0.043	0.043	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.039	-0.018	81.250	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.908	0.951	83.246	3.661	3.661	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.855	-0.930	80.377	-3.980	-3.980	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.033	-0.011	76.494	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.021	-0.021	81.060	0.049	0.049	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.056	-0.025	80.634	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.035	0.024	77.725	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.912	-0.964	79.807	-3.847	-3.847	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.004	-0.002	80.492	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.843	-0.928	78.185	-4.155	-4.155	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.135	-0.060	81.347	0.051	0.051	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.718	-0.846	83.321	-3.811	-3.811	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.037	0.004	81.846	0.041	0.041	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.843	0.914	84.751	3.795	3.795	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.001	-0.006	88.073	0.021	0.021	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.107	-0.022	83.780	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.014	-0.007	88.621	0.024	0.024	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.011	-0.004	84.693	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.013	-0.012	85.448	0.046	0.046	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.049	0.018	84.617	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.057	-0.029	81.786	0.014	0.014	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.834	-0.906	83.649	-3.741	-3.741	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.054	-0.022	86.459	0.041	0.041	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.916	-0.953	88.075	-3.461	-3.461	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.035	-0.029	89.237	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.022	0.012	87.920	0.023	0.023	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.000	-0.002	89.902	0.027	0.027	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.042	-0.001	90.073	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.013	-0.003	85.197	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.058	-0.044	87.915	0.030	0.030	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.768	-0.904	86.619	-3.748	-3.748	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.029	-0.016	80.733	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.034	-0.018	79.936	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.011	-0.009	77.478	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.757	-0.864	71.790	-4.511	-4.511	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.885	0.917	74.924	4.068	4.068	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.020	-0.015	70.284	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.918	-0.956	66.319	-4.913	-4.913	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.003	0.000	70.659	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.067	-0.029	69.148	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.004	-0.008	74.132	0.044	0.044	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.838	0.920	68.969	4.543	4.543	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.045	-0.074	74.933	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.018	-0.005	78.646	0.029	0.029	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.762	-0.861	81.950	-3.711	-3.711	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.007	-0.013	84.592	0.029	0.029	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.828	-0.898	87.324	-3.431	-3.431	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.005	-0.004	89.052	0.014	0.014	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.024	-0.015	91.562	0.042	0.042	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.016	-0.014	93.950	0.035	0.035	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.030	-0.027	92.243	0.018	0.018	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.903	0.947	94.729	3.369	3.369	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.977	1.011	91.255	3.481	3.481	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.846	0.927	88.925	3.543	3.543	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.020	0.018	85.223	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.062	0.039	79.994	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.008	0.011	79.839	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.032	0.014	75.317	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.006	0.007	73.262	0.008	0.008	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.008	0.010	72.581	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.018	-0.018	73.431	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.043	-0.010	76.301	0.058	0.058	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.933	0.964	75.694	4.092	4.092	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.039	0.012	77.680	0.063	0.063	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.895	-0.951	80.403	-3.872	-3.872	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.926	0.945	78.126	4.172	4.172	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.960	0.992	83.705	3.647	3.647	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.022	-0.016	86.457	0.053	0.053	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.861	0.938	86.836	3.722	3.722	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.958	0.990	86.068	3.660	3.660	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.021	0.005	81.432	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.892	0.951	81.051	3.955	3.955	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.015	0.010	79.934	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.862	-0.934	77.045	-4.132	-4.132	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.010	0.018	77.758	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.064	0.025	78.820	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.898	0.959	82.393	3.731	3.731	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.021	0.005	85.996	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.023	0.004	88.650	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	HIS	0	0.010	0.002	83.635	0.043	0.043	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.070	0.014	83.752	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.063	-0.027	87.205	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.024	-0.005	86.523	0.045	0.045	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.023	0.009	82.329	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.042	-0.017	80.804	0.041	0.041	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.022	-0.013	83.636	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.024	0.003	81.861	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.064	-0.061	83.701	0.056	0.056	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.010	-0.014	84.904	0.052	0.052	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.005	0.015	85.679	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.822	-0.910	85.964	-3.688	-3.688	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.023	-0.028	81.163	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.016	0.023	77.711	0.037	0.037	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.035	-0.036	77.636	-0.058	-0.058	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.026	0.000	71.184	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.057	-0.014	74.185	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.725	-0.828	76.343	-3.968	-3.968	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.815	-0.882	73.779	-4.383	-4.383	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.804	-0.867	71.493	-4.551	-4.551	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.851	0.918	74.399	4.261	4.261	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.006	0.001	77.570	0.028	0.028	0.000	0.000	0.000	0.000
239	A	240	CYS	0	-0.052	-0.045	73.490	0.008	0.008	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.024	0.011	74.268	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.005	-0.006	75.317	0.011	0.011	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.070	-0.064	77.192	0.040	0.040	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.002	-0.002	72.848	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.038	0.023	74.836	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.048	0.019	76.751	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.840	0.910	73.327	4.357	4.357	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.015	0.004	73.349	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.002	-0.033	76.079	0.026	0.026	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.026	-0.007	79.739	0.058	0.058	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.019	-0.028	81.216	0.043	0.043	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.005	0.002	81.193	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.906	-0.944	80.053	-3.913	-3.913	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.752	0.869	76.857	4.042	4.042	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.011	0.000	75.400	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	256	GLY	0	-0.028	0.021	74.459	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.035	-0.027	73.773	0.036	0.036	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.013	-0.036	72.488	0.029	0.029	0.000	0.000	0.000	0.000
258	A	259	LEU	-1	-0.946	-0.950	73.660	-4.274	-4.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)