FMO DATABASE

FMODB ID: VNML1

Calculation Name: 6RK0-B-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | protoporphyrin ix containing fe | sulfate ion

Ligand 3-letter code: FAD | HEM | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6RK0

Chain ID: B

ChEMBL ID:

UniProt ID: C1DK98

Base Structure: X-ray

Registration Date: 2025-10-04

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2297512.666921
FMO2-HF: Nuclear repulsion	2212939.709438
FMO2-HF: Total energy	-84572.957482
FMO2-MP2: Total energy	-84819.156844

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:10:PRO)

Summations of interaction energy for fragment #1(A:10:PRO)

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.
-52.36	-45.687	2.556	-3.153	-6.077	-0.034

Interaction energy analysis for fragmet #1(A:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.887

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	12	ALA	0	0.002	-0.014	2.703	-10.436	-6.871	0.446	-2.025	-1.986	-0.018
19	A	28	TYR	0	0.065	0.036	2.813	6.424	7.734	0.211	-0.378	-1.143	-0.002
20	A	29	ASP	-1	-0.800	-0.850	2.440	-58.055	-55.496	1.769	-1.574	-2.754	-0.013
21	A	30	GLN	0	0.070	0.020	3.095	10.084	9.323	0.130	0.824	-0.194	-0.001
4	A	13	PRO	0	-0.046	-0.003	5.002	0.800	0.800	0.000	0.000	0.000	0.000
5	A	14	SER	0	-0.025	-0.046	6.466	2.999	2.999	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.871	-0.931	9.834	-23.094	-23.094	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.661	0.783	12.197	18.576	18.576	0.000	0.000	0.000	0.000
8	A	17	THR	0	-0.001	-0.016	9.038	-0.373	-0.373	0.000	0.000	0.000	0.000
9	A	18	HIS	0	-0.043	-0.023	8.845	0.820	0.820	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.010	-0.011	9.831	3.325	3.325	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.977	0.990	11.818	18.058	18.058	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.947	0.963	14.674	15.444	15.444	0.000	0.000	0.000	0.000
13	A	22	TYR	0	0.042	0.003	15.385	-0.501	-0.501	0.000	0.000	0.000	0.000
14	A	23	HIS	0	0.030	0.026	10.894	-1.802	-1.802	0.000	0.000	0.000	0.000
15	A	24	TRP	0	0.063	0.027	9.933	-2.865	-2.865	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.045	-0.010	11.109	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.019	-0.004	8.223	0.754	0.754	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.835	0.887	5.598	37.671	37.671	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.935	-0.948	6.211	-25.596	-25.596	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.019	-0.040	6.880	4.009	4.009	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.003	-0.012	6.458	2.886	2.886	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.785	0.886	9.008	26.633	26.633	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.041	0.024	11.230	1.728	1.728	0.000	0.000	0.000	0.000
27	A	36	ILE	0	-0.057	-0.031	11.187	1.409	1.409	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.049	-0.022	12.768	1.365	1.365	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.753	-0.849	15.318	-17.350	-17.350	0.000	0.000	0.000	0.000
30	A	39	ALA	0	-0.027	0.012	17.069	0.851	0.851	0.000	0.000	0.000	0.000
31	A	40	THR	0	-0.015	-0.033	18.839	1.181	1.181	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.087	0.063	20.437	-0.425	-0.425	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.045	-0.011	22.614	0.270	0.270	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.001	-0.004	20.399	-0.713	-0.713	0.000	0.000	0.000	0.000
35	A	44	HIS	0	0.006	-0.008	21.078	0.936	0.936	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.012	0.005	21.290	-0.694	-0.694	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.021	0.007	22.011	0.644	0.644	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.001	-0.012	22.897	-0.364	-0.364	0.000	0.000	0.000	0.000
39	A	48	MET	0	-0.020	0.013	25.639	0.293	0.293	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.027	-0.012	28.405	0.259	0.259	0.000	0.000	0.000	0.000
41	A	50	ASN	0	-0.024	-0.025	31.775	0.150	0.150	0.000	0.000	0.000	0.000
42	A	51	GLY	0	0.035	0.021	33.694	0.145	0.145	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.015	0.015	31.292	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	53	PRO	0	0.050	0.009	26.582	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	54	PHE	0	0.014	0.000	28.161	0.065	0.065	0.000	0.000	0.000	0.000
46	A	55	VAL	0	0.041	0.023	24.370	-0.387	-0.387	0.000	0.000	0.000	0.000
47	A	56	THR	0	-0.053	-0.028	26.227	0.597	0.597	0.000	0.000	0.000	0.000
48	A	57	PRO	0	-0.001	0.015	25.849	-0.449	-0.449	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.038	-0.029	24.720	0.499	0.499	0.000	0.000	0.000	0.000
50	A	59	PHE	0	0.051	0.021	24.899	-0.414	-0.414	0.000	0.000	0.000	0.000
51	A	60	PHE	0	-0.084	-0.049	17.655	0.051	0.051	0.000	0.000	0.000	0.000
52	A	61	TRP	0	0.033	0.024	21.119	0.178	0.178	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.784	0.832	13.873	18.165	18.165	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.771	-0.869	18.267	-12.176	-12.176	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.003	-0.001	15.623	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.806	-0.902	11.365	-23.405	-23.405	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.885	0.948	13.582	14.421	14.421	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.018	0.010	15.682	0.197	0.197	0.000	0.000	0.000	0.000
59	A	68	TYR	0	-0.002	-0.008	18.143	0.482	0.482	0.000	0.000	0.000	0.000
60	A	69	TRP	0	0.035	0.015	20.432	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	70	HIS	0	0.018	0.008	24.722	0.439	0.439	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.032	0.008	28.538	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.007	0.013	31.765	0.129	0.129	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.017	0.000	34.006	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	74	ALA	0	-0.011	-0.003	35.515	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.029	-0.012	33.807	0.077	0.077	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.884	0.932	32.714	9.096	9.096	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.041	0.002	26.173	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	78	PHE	0	0.002	0.001	27.520	-0.265	-0.265	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.876	0.929	29.651	9.008	9.008	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.023	-0.011	29.330	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.009	0.001	24.549	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.828	-0.879	25.205	-9.942	-9.942	0.000	0.000	0.000	0.000
74	A	83	HIS	0	-0.014	-0.024	26.500	-0.430	-0.430	0.000	0.000	0.000	0.000
75	A	84	GLN	0	-0.070	-0.033	24.488	-0.216	-0.216	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.777	-0.870	18.877	-15.162	-15.162	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.039	-0.018	19.902	0.505	0.505	0.000	0.000	0.000	0.000
78	A	87	CYS	0	-0.025	-0.009	17.884	-1.079	-1.079	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.001	0.014	17.214	0.917	0.917	0.000	0.000	0.000	0.000
80	A	89	THR	0	0.000	-0.010	16.516	-1.292	-1.292	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.016	0.011	16.180	0.956	0.956	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.049	-0.035	16.632	-0.785	-0.785	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.015	0.005	18.220	0.718	0.718	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.004	0.005	19.772	-0.604	-0.604	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.753	-0.866	18.937	-15.464	-15.464	0.000	0.000	0.000	0.000
86	A	95	GLY	0	0.004	-0.011	22.532	0.344	0.344	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.018	0.010	24.620	-0.398	-0.398	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.046	-0.021	22.751	0.184	0.184	0.000	0.000	0.000	0.000
89	A	98	ILE	0	-0.004	0.000	26.227	0.098	0.098	0.000	0.000	0.000	0.000
90	A	99	ALA	0	0.024	0.004	27.571	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.862	0.914	29.390	10.628	10.628	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.040	0.024	30.325	0.227	0.227	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.030	-0.037	30.263	-0.290	-0.290	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.047	-0.020	25.448	-0.136	-0.136	0.000	0.000	0.000	0.000
95	A	104	ASN	0	0.001	-0.002	25.210	-0.858	-0.858	0.000	0.000	0.000	0.000
96	A	105	PHE	0	-0.030	0.004	25.668	-0.245	-0.245	0.000	0.000	0.000	0.000
97	A	106	ASN	0	-0.054	-0.044	21.019	-1.123	-1.123	0.000	0.000	0.000	0.000
98	A	107	CYS	0	-0.022	0.003	22.134	0.390	0.390	0.000	0.000	0.000	0.000
99	A	108	ASN	0	0.017	0.007	20.047	-1.116	-1.116	0.000	0.000	0.000	0.000
100	A	109	PHE	0	-0.040	-0.024	15.495	0.498	0.498	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.815	0.868	14.564	15.154	15.154	0.000	0.000	0.000	0.000
102	A	111	SER	0	-0.031	-0.025	14.002	1.254	1.254	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.031	0.003	10.654	-2.016	-2.016	0.000	0.000	0.000	0.000
104	A	113	MET	0	-0.024	-0.003	12.351	1.819	1.819	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.001	0.010	11.708	-2.208	-2.208	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.007	-0.002	13.204	1.665	1.665	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.058	0.031	14.832	-0.525	-0.525	0.000	0.000	0.000	0.000
108	A	117	ARG	1	0.798	0.899	16.937	13.473	13.473	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.005	0.007	19.502	-0.444	-0.444	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.930	-0.970	21.611	-13.064	-13.064	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.029	-0.030	24.451	-0.130	-0.130	0.000	0.000	0.000	0.000
112	A	121	ILE	0	-0.017	-0.005	25.131	0.000	0.000	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.016	-0.014	28.465	0.186	0.186	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.841	-0.901	30.640	-9.036	-9.036	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.736	-0.895	31.827	-8.916	-8.916	0.000	0.000	0.000	0.000
116	A	125	ALA	0	-0.020	0.003	33.837	0.003	0.003	0.000	0.000	0.000	0.000
117	A	126	VAL	0	0.016	-0.005	27.129	-0.163	-0.163	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.778	0.892	28.914	8.720	8.720	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.005	-0.009	30.365	-0.134	-0.134	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.940	-0.958	27.140	-10.850	-10.850	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.818	0.893	23.788	11.928	11.928	0.000	0.000	0.000	0.000
122	A	131	LEU	0	-0.022	-0.009	27.180	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.954	0.989	29.453	9.822	9.822	0.000	0.000	0.000	0.000
124	A	133	ASN	0	-0.066	-0.047	24.886	0.276	0.276	0.000	0.000	0.000	0.000
125	A	134	PHE	0	-0.032	-0.007	25.715	-0.272	-0.272	0.000	0.000	0.000	0.000
126	A	135	VAL	0	0.006	0.004	26.912	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.783	-0.872	29.023	-9.567	-9.567	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.025	-0.007	25.199	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.073	-0.026	25.525	-0.311	-0.311	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.001	-0.010	27.839	0.072	0.072	0.000	0.000	0.000	0.000
131	A	140	PRO	0	-0.011	0.000	28.558	0.141	0.141	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.020	0.011	30.779	0.301	0.301	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.801	-0.894	32.956	-8.145	-8.145	0.000	0.000	0.000	0.000
134	A	143	TRP	0	-0.006	-0.012	32.996	0.247	0.247	0.000	0.000	0.000	0.000
135	A	144	GLU	0	-0.141	-0.123	32.952	0.204	0.204	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.772	0.872	34.861	8.816	8.816	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.010	0.017	36.011	0.202	0.202	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.754	0.835	40.085	7.423	7.423	0.000	0.000	0.000	0.000
139	A	148	PRO	0	0.007	-0.006	41.050	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.017	0.032	36.949	0.146	0.146	0.000	0.000	0.000	0.000
141	A	150	HIS	0	-0.016	-0.014	40.141	0.084	0.084	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.018	0.005	40.037	-0.130	-0.130	0.000	0.000	0.000	0.000
143	A	152	LYS	1	1.016	0.997	39.765	6.773	6.773	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.773	-0.840	38.893	-7.555	-7.555	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.020	0.012	34.302	-0.225	-0.225	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.899	-0.959	35.640	-7.687	-7.687	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.032	-0.012	37.289	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	157	THR	0	-0.038	-0.012	32.101	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.011	-0.003	30.752	0.006	0.006	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.027	-0.004	25.989	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	160	ALA	0	-0.023	0.002	24.760	0.115	0.115	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.020	0.016	20.668	-0.403	-0.403	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.020	0.006	16.311	0.368	0.368	0.000	0.000	0.000	0.000
154	A	163	SER	0	0.003	0.011	13.778	-0.666	-0.666	0.000	0.000	0.000	0.000
155	A	164	ILE	0	-0.009	-0.013	10.140	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	165	ALA	0	0.000	0.000	9.237	-2.209	-2.209	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.752	-0.807	8.262	-23.798	-23.798	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.018	0.006	7.878	1.961	1.961	0.000	0.000	0.000	0.000
159	A	168	SER	0	-0.038	-0.018	7.506	-3.173	-3.173	0.000	0.000	0.000	0.000
160	A	169	CYS	0	-0.008	0.010	7.734	3.410	3.410	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.871	0.940	9.603	18.982	18.982	0.000	0.000	0.000	0.000
162	A	171	VAL	0	0.017	0.009	11.327	1.349	1.349	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.817	0.916	13.715	14.636	14.636	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.016	0.002	16.274	0.659	0.659	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.040	0.021	18.337	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	175	PRO	0	0.037	0.021	20.892	0.255	0.255	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.029	0.019	22.583	-0.693	-0.693	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.066	-0.042	19.550	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	178	ASP	-1	-0.776	-0.867	24.010	-10.936	-10.936	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.804	-0.893	26.081	-11.890	-11.890	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.980	-0.999	27.446	-11.044	-11.044	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.909	-0.964	29.006	-10.030	-10.030	0.000	0.000	0.000	0.000
173	A	182	ASP	-1	-0.852	-0.927	30.715	-9.649	-9.649	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.094	-0.047	26.320	0.107	0.107	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.038	-0.006	32.399	0.154	0.154	0.000	0.000	0.000	0.000
176	A	185	PHE	0	-0.013	-0.007	35.281	0.346	0.346	0.000	0.000	0.000	0.000
177	A	186	PRO	0	-0.040	-0.014	36.245	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.012	-0.010	35.074	0.243	0.243	0.000	0.000	0.000	0.000
179	A	188	TRP	0	-0.031	-0.014	32.126	-0.194	-0.194	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.014	0.007	29.950	-0.101	-0.101	0.000	0.000	0.000	0.000
181	A	190	GLY	0	-0.019	-0.014	28.814	0.075	0.075	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.037	-0.023	24.507	-0.314	-0.314	0.000	0.000	0.000	0.000
183	A	192	ILE	0	0.000	0.017	27.772	0.309	0.309	0.000	0.000	0.000	0.000
184	A	193	PRO	0	-0.015	-0.016	26.476	-0.321	-0.321	0.000	0.000	0.000	0.000
185	A	194	ILE	0	-0.041	-0.012	25.864	0.493	0.493	0.000	0.000	0.000	0.000
186	A	195	ARG	1	0.976	0.986	25.114	10.358	10.358	0.000	0.000	0.000	0.000
187	A	196	TYR	0	0.026	0.020	23.749	0.565	0.565	0.000	0.000	0.000	0.000
188	A	197	GLN	0	-0.041	-0.027	27.504	-0.112	-0.112	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.009	0.015	29.398	0.050	0.050	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.018	-0.011	32.089	0.083	0.083	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.001	-0.014	35.918	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.020	0.011	36.716	0.054	0.054	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.931	-0.953	38.898	-7.399	-7.399	0.000	0.000	0.000	0.000
194	A	203	PRO	0	-0.052	-0.020	41.594	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.806	-0.909	43.956	-6.702	-6.702	0.000	0.000	0.000	0.000
196	A	205	PRO	0	-0.033	-0.023	45.494	0.094	0.094	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.867	0.925	48.481	6.475	6.475	0.000	0.000	0.000	0.000
198	A	207	ASN	0	-0.026	-0.003	44.465	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.002	0.006	48.539	0.137	0.137	0.000	0.000	0.000	0.000
200	A	209	PRO	0	-0.020	-0.029	49.936	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.920	-0.952	51.665	-6.059	-6.059	0.000	0.000	0.000	0.000
202	A	211	VAL	0	-0.028	-0.008	45.377	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.035	-0.005	44.772	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	213	MET	0	0.017	0.002	39.026	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.005	-0.003	37.565	0.014	0.014	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.872	-0.949	37.313	-8.192	-8.192	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.868	-0.935	33.111	-9.344	-9.344	0.000	0.000	0.000	0.000
208	A	217	ILE	0	0.015	0.008	32.789	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.043	-0.019	33.540	-0.196	-0.196	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.844	0.929	29.569	9.284	9.284	0.000	0.000	0.000	0.000
211	A	220	PHE	0	0.013	0.030	27.640	-0.468	-0.468	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.812	0.889	21.676	13.454	13.454	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.028	-0.015	23.617	-0.332	-0.332	0.000	0.000	0.000	0.000
214	A	223	GLY	-1	-0.781	-0.856	21.114	-14.262	-14.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:PRO)