FMO DATABASE

FMODB ID: 72Y9K

Calculation Name: 1JR2-A-Xray372

Preferred Name: Uroporphyrinogen-III synthase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JR2

Chain ID: A

ChEMBL ID: CHEMBL4433

UniProt ID: P10746

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3049508.256584
FMO2-HF: Nuclear repulsion	2950803.223495
FMO2-HF: Total energy	-98705.033089
FMO2-MP2: Total energy	-98993.050945

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:1:MET)

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

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.
-11.712	-4.544	6.723	-4.356	-9.534	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.019

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	3	VAL	0	-0.035	-0.015	3.432	0.100	2.468	0.011	-1.089	-1.290	0.005
4	A	4	LEU	0	0.005	0.006	5.850	-0.222	-0.222	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.027	-0.017	9.612	0.241	0.241	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.032	0.022	12.781	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.731	0.828	15.585	0.256	0.256	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.837	-0.907	18.173	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.048	0.012	21.394	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.860	0.933	18.779	0.307	0.307	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.848	-0.904	19.620	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.892	-0.965	20.351	-0.311	-0.311	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.787	-0.869	20.514	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.066	-0.048	20.775	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	0.036	21.598	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.041	-0.031	14.835	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.691	-0.839	15.916	-0.278	-0.278	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.021	0.006	15.592	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.005	-0.010	13.374	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.008	-0.014	11.036	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.855	0.926	10.552	0.149	0.149	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.824	-0.889	11.764	-0.360	-0.360	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.020	-0.022	6.792	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.048	0.032	7.251	-0.325	-0.325	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.069	-0.026	8.645	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.096	-0.083	7.361	0.236	0.236	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.001	0.010	5.301	0.210	0.210	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.050	-0.016	2.569	-3.963	-1.886	0.480	-0.832	-1.725	-0.003
29	A	29	GLU	-1	-0.873	-0.942	3.343	-2.276	-1.493	0.004	-0.154	-0.632	0.000
30	A	30	ALA	0	-0.013	-0.001	5.398	0.419	0.451	-0.001	-0.006	-0.026	0.000
31	A	31	THR	0	-0.046	-0.025	8.142	0.145	0.145	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.024	-0.006	11.093	0.107	0.107	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.010	0.005	14.479	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.013	0.008	16.906	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	-0.002	18.906	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.050	-0.017	21.723	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.019	0.006	25.169	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.031	-0.021	28.010	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.858	-0.907	31.673	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.011	-0.002	35.065	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.020	-0.015	38.381	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.009	-0.027	41.437	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.017	0.025	41.427	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.039	0.019	45.551	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.010	-0.007	49.090	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.017	-0.004	43.324	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.030	-0.006	48.245	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.891	-0.922	49.991	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.859	0.925	50.189	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.014	46.873	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.032	-0.026	51.533	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.848	0.910	54.802	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.062	0.035	54.965	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.831	-0.897	56.161	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.884	-0.943	56.914	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.074	-0.070	52.852	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	-0.004	54.939	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.001	-0.007	51.996	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.031	-0.001	46.871	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.010	-0.004	43.252	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.066	0.022	40.531	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.020	-0.003	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.004	-0.012	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.038	0.033	32.461	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.805	0.870	29.670	0.074	0.074	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.007	-0.001	35.751	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.006	0.002	38.676	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.736	-0.837	34.174	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.008	0.007	38.718	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.000	-0.011	40.850	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.906	-0.959	40.442	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.038	0.024	38.254	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.136	-0.046	42.844	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.015	0.006	45.785	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.916	-0.952	43.167	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.052	-0.042	43.243	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.081	-0.043	47.426	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.022	-0.022	50.768	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.881	0.954	51.061	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.039	0.019	48.476	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.886	-0.946	51.069	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.048	0.009	54.484	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.006	-0.005	48.366	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.794	-0.889	49.878	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.862	0.945	53.623	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.073	-0.030	56.525	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.055	-0.018	53.652	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.838	0.917	48.977	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.871	-0.938	53.010	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.907	55.916	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.066	-0.050	51.447	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.017	-0.029	50.871	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.051	-0.003	53.349	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.778	0.895	53.378	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.009	0.011	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.032	0.020	46.215	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.003	-0.003	45.538	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.022	-0.004	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.034	-0.003	36.671	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.041	0.022	35.001	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.016	-0.033	33.764	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.010	0.012	31.777	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.025	-0.012	33.909	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.058	0.034	36.871	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.047	-0.019	35.866	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.012	-0.012	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.006	-0.002	39.199	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.015	-0.004	41.710	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.886	0.956	35.768	0.079	0.079	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.003	0.009	42.726	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.004	-0.001	45.143	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.013	-0.001	46.197	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.831	-0.889	46.757	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.038	-0.059	44.443	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.969	-0.975	45.113	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.024	-0.010	41.171	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.888	-0.930	36.210	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.008	-0.014	40.663	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.041	-0.016	40.860	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.071	0.055	36.732	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.092	-0.072	35.529	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.034	0.014	37.291	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.819	-0.918	37.867	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.815	0.894	40.304	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.053	0.021	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.016	-0.013	43.666	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.789	-0.877	44.202	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.022	0.007	46.235	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.024	-0.009	47.083	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.040	-0.030	49.153	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.125	-0.051	50.976	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.900	0.954	51.028	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.900	-0.936	55.183	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.020	-0.021	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.050	-0.034	56.421	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.010	0.005	57.575	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.028	0.012	58.078	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.024	0.021	53.569	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.024	0.009	49.949	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.013	0.015	48.388	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.036	-0.035	40.466	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.016	0.025	42.840	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.063	-0.030	40.219	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.066	0.039	37.204	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.049	0.014	36.797	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.078	0.023	38.481	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.908	0.956	36.493	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.855	0.931	33.440	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.774	-0.873	36.729	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.034	0.019	38.639	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.048	0.024	41.278	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.033	-0.030	43.108	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.822	0.914	41.606	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.049	0.025	44.578	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.062	0.027	46.678	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.922	0.977	49.453	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.877	-0.932	48.681	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.785	0.875	48.489	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.011	0.016	53.819	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.003	0.011	52.087	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.014	0.014	52.886	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.043	-0.011	46.313	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.829	-0.862	49.989	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.028	-0.034	45.096	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.016	0.015	45.390	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.016	-0.027	39.874	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.022	0.022	40.510	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.020	0.003	33.936	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.077	-0.044	34.908	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.018	-0.020	29.221	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	0.000	29.859	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.048	0.014	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.004	0.002	23.328	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.035	0.006	25.097	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.020	0.017	23.971	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.058	-0.015	19.626	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.022	0.013	19.866	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.026	0.018	20.661	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.026	-0.027	18.345	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.018	0.008	14.745	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.044	0.025	15.955	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.017	0.014	17.168	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.029	0.003	8.103	0.046	0.046	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.033	-0.016	12.477	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.064	-0.046	13.246	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.052	-0.020	13.707	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.038	-0.007	8.836	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.015	0.021	8.482	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.006	-0.013	9.298	-0.125	-0.125	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.049	-0.005	6.067	0.105	0.105	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.064	0.026	2.561	-0.292	0.402	0.767	-0.384	-1.077	0.000
192	A	192	SER	0	-0.061	-0.043	4.552	0.050	0.198	-0.001	-0.015	-0.132	0.000
193	A	193	ILE	0	0.041	0.028	6.796	-0.551	-0.551	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.015	-0.002	10.164	0.086	0.086	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.037	0.021	12.642	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.043	-0.008	14.249	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.001	-0.021	18.764	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.026	-0.002	21.509	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.009	0.015	23.701	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.079	0.036	21.058	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.003	0.038	18.303	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.032	-0.025	20.542	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.040	-0.032	23.379	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.025	-0.041	18.720	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	0.007	18.121	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.934	0.964	19.419	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.079	0.041	19.629	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.009	0.010	14.261	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.004	0.004	16.452	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.923	-0.967	18.821	0.080	0.080	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.047	-0.021	16.353	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.030	-0.017	14.179	0.026	0.026	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.012	0.011	15.408	0.031	0.031	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.915	-0.973	17.278	0.358	0.358	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.061	-0.031	12.573	0.075	0.075	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.021	-0.014	12.649	0.139	0.139	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.882	-0.941	13.172	0.561	0.561	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.081	-0.038	9.457	0.180	0.180	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.045	-0.001	8.480	0.484	0.484	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.914	0.947	6.268	-2.150	-2.150	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.009	0.009	9.166	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.006	0.000	11.178	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.005	-0.003	13.131	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.000	0.018	16.137	0.017	0.017	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.071	0.026	17.460	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.073	0.013	20.361	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.060	-0.011	22.642	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.020	0.003	19.027	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.049	0.038	19.312	0.015	0.015	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.910	0.930	20.263	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.016	-0.002	22.273	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.035	0.012	16.181	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.026	0.021	20.266	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.047	-0.019	22.504	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.094	-0.054	21.736	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.013	0.015	22.394	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.021	-0.005	16.398	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.028	0.016	14.723	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.044	-0.035	14.686	0.086	0.086	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.001	0.016	10.674	0.032	0.032	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.028	0.000	11.160	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.062	-0.040	13.336	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.009	0.023	15.423	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.844	-0.914	16.352	0.180	0.180	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.010	0.002	18.683	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.005	-0.006	18.623	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.016	0.007	18.392	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.032	0.009	15.005	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.028	0.008	13.826	0.039	0.039	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.023	0.012	14.423	0.038	0.038	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.022	0.003	11.569	0.066	0.066	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.015	0.009	9.741	0.121	0.121	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.044	-0.031	9.659	0.138	0.138	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.019	0.000	11.516	0.091	0.091	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.013	-0.017	5.966	0.151	0.151	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.898	0.961	6.846	0.651	0.651	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.834	0.906	6.962	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.008	0.009	8.068	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.044	-0.024	2.876	-1.144	-1.297	4.879	-1.172	-3.554	0.008
260	A	260	GLN	0	-0.039	0.000	2.683	-3.930	-2.711	0.584	-0.704	-1.098	-0.010

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