FMO DATABASE

FMODB ID: 94L32

Calculation Name: 1JR2-A-Xray372

Preferred Name: Uroporphyrinogen-III synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3042407.441291
FMO2-HF: Nuclear repulsion	2943705.709799
FMO2-HF: Total energy	-98701.731491
FMO2-MP2: Total energy	-98989.875504

3D Structure

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.
-5.849	1.085	2.691	-2.904	-6.72	-0.006

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 : 0.000 / q_NPA : -0.018

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	-0.006	-0.002	3.792	-0.001	1.657	-0.020	-0.667	-0.971	0.001
4	A	4	LEU	0	0.016	0.013	6.143	-0.020	-0.020	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.038	-0.029	9.823	0.098	0.098	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.035	0.020	12.754	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.749	0.857	15.945	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.857	-0.941	18.469	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.027	-0.004	21.535	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.938	0.981	17.411	0.076	0.076	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.877	-0.939	20.082	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.918	-0.966	20.697	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.829	-0.905	20.795	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.043	-0.034	21.375	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.049	0.030	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.059	-0.035	14.599	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.701	-0.842	16.307	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.029	0.007	16.113	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.019	-0.010	13.987	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.016	-0.013	10.708	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.830	0.906	11.227	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.889	-0.952	12.478	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.023	7.747	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.045	0.027	8.025	-0.244	-0.244	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.042	-0.012	9.036	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.084	-0.054	7.939	0.126	0.126	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.000	0.011	5.583	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.067	-0.026	2.537	-3.134	-1.736	0.350	-0.555	-1.193	-0.004
29	A	29	GLU	-1	-0.908	-0.945	3.423	1.593	2.120	0.001	-0.081	-0.448	0.000
30	A	30	ALA	0	-0.007	-0.008	5.403	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.018	-0.015	8.416	0.225	0.225	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.033	0.001	11.333	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.013	-0.002	14.677	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.027	-0.007	17.024	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.027	0.006	19.150	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.061	-0.013	21.853	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.015	0.006	25.244	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.034	-0.023	28.079	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.864	-0.908	31.757	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.018	-0.001	35.180	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.042	-0.025	38.574	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.003	-0.006	41.594	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.061	0.030	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.048	0.028	45.642	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.032	0.073	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.025	-0.002	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.059	-0.090	48.379	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.878	-0.943	50.286	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.848	0.909	50.020	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.040	0.029	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.096	-0.039	51.927	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.864	0.935	55.208	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.078	0.042	55.506	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.946	-0.988	56.552	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.870	-0.930	57.444	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.073	-0.048	53.607	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	-0.021	55.219	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.010	-0.007	52.455	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	-0.003	47.249	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.021	0.005	43.559	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.069	0.027	41.172	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.007	-0.014	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.011	-0.004	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.050	0.035	33.075	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.819	0.881	30.682	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.005	0.001	36.039	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.013	0.006	39.288	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.760	-0.857	34.342	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.003	0.001	39.143	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.020	-0.017	41.100	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.915	-0.962	40.895	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.075	0.039	38.593	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.152	-0.054	43.053	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.017	-0.001	46.148	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.929	-0.959	42.816	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.042	-0.025	42.967	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.094	-0.041	47.639	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.040	-0.021	50.787	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.935	0.967	51.636	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.070	0.037	48.614	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.888	-0.942	51.233	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.017	0.001	54.676	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.013	0.006	48.720	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.914	-0.962	50.078	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.907	0.973	53.682	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.063	-0.062	57.149	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.073	-0.008	53.680	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.937	0.993	48.791	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.901	-0.960	53.194	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.913	0.960	56.040	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.075	-0.076	51.957	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.018	0.033	51.074	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.027	0.020	53.673	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.788	0.915	54.124	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.000	0.008	51.947	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.021	0.006	46.651	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.014	0.002	45.934	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.033	0.003	40.294	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.038	0.012	37.124	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.033	0.003	35.405	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.055	0.010	33.767	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.035	0.016	32.393	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.042	-0.019	34.518	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.071	0.043	37.475	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.063	-0.020	36.455	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.005	-0.022	35.945	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.019	0.005	39.625	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.002	0.001	42.259	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.882	0.947	35.948	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.020	0.025	42.946	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.064	-0.063	45.451	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.022	0.038	46.721	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.841	-0.908	47.649	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.068	-0.078	44.511	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-1.019	-1.018	45.068	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.023	-0.023	41.541	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.828	-0.907	37.296	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.114	0.042	41.284	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.205	-0.042	41.381	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.058	0.054	37.572	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.049	-0.056	36.225	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.056	0.014	38.013	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.872	-0.947	38.411	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.973	0.986	40.361	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.073	-0.004	42.497	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.035	-0.031	44.153	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.972	-0.976	45.309	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.012	-0.003	46.993	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	-0.018	47.873	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.050	-0.037	49.598	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.120	-0.032	51.713	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.934	0.969	52.580	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.911	-0.944	55.659	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.007	-0.011	55.350	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.018	0.001	56.665	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.021	0.007	58.120	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.069	-0.015	58.009	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.014	-0.001	53.625	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.020	50.095	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.027	0.019	48.528	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.072	-0.050	41.035	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.028	0.027	43.245	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.085	-0.048	40.422	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.067	0.045	37.240	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.014	-0.012	36.761	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.107	0.032	38.517	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.903	0.960	36.375	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.927	0.977	32.872	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.845	-0.931	36.803	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.004	-0.011	38.803	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.058	0.029	41.444	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.020	43.343	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.938	0.954	43.404	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.044	0.046	45.023	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.041	0.007	47.041	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.926	0.971	48.942	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.923	-0.948	49.123	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.863	0.920	50.817	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.000	0.009	53.726	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.007	-0.001	52.139	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.024	0.024	53.277	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.046	-0.016	46.874	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.832	-0.890	50.506	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.029	-0.024	45.255	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.014	0.017	45.458	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.050	-0.019	39.969	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.029	0.009	40.406	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.013	0.007	34.245	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.075	-0.043	35.245	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.043	-0.020	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.019	-0.004	29.826	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.040	0.008	26.024	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.010	-0.002	23.541	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.056	0.016	25.113	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.005	0.007	23.907	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.051	-0.016	19.877	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.039	0.028	20.243	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.025	0.007	20.647	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.002	-0.012	18.289	0.012	0.012	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.001	0.001	15.201	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.022	0.012	15.894	0.037	0.037	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.001	0.031	16.952	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.032	0.007	7.811	0.070	0.070	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.033	-0.006	12.185	0.045	0.045	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.043	-0.053	13.174	0.039	0.039	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.092	-0.039	13.423	0.028	0.028	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.030	-0.007	8.371	0.212	0.212	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.025	0.025	8.282	0.206	0.206	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.020	-0.021	9.446	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.040	0.003	6.370	0.140	0.140	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.044	0.018	2.875	-0.499	0.179	0.333	-0.247	-0.764	0.000
192	A	192	SER	0	-0.036	-0.022	4.692	-0.061	0.057	-0.001	-0.008	-0.109	0.000
193	A	193	ILE	0	0.051	0.035	6.882	-0.299	-0.299	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.013	-0.004	10.280	0.041	0.041	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.028	0.016	12.620	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.047	-0.023	14.456	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.011	0.006	18.900	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.034	0.004	21.414	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.018	0.016	23.700	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.073	0.039	20.923	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.006	0.020	18.556	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.056	-0.034	20.736	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.067	-0.044	23.053	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.007	-0.013	18.672	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	0.016	18.423	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.991	0.990	19.803	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.086	0.039	19.994	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.008	0.008	14.704	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.006	0.012	16.743	0.017	0.017	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.947	-0.971	19.041	0.107	0.107	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.068	-0.031	15.979	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.056	-0.042	14.403	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.005	0.012	15.612	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.902	-0.968	17.995	0.144	0.144	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.048	-0.014	12.541	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.010	-0.006	12.587	0.063	0.063	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.889	-0.938	13.320	0.211	0.211	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.109	-0.057	8.995	0.044	0.044	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.043	0.002	8.600	0.221	0.221	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.912	0.961	6.599	-0.670	-0.670	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.038	0.014	9.342	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.005	0.005	11.149	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.011	-0.002	12.948	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.015	0.011	16.392	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.064	0.023	17.780	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.060	0.015	20.856	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.019	-0.011	22.962	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.021	0.013	19.038	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.065	0.042	19.521	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.925	0.953	20.464	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.022	-0.002	22.691	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.036	0.000	16.319	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.032	0.019	20.505	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.045	-0.011	22.461	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.070	-0.027	21.886	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.011	-0.002	22.681	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.047	-0.020	16.998	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.028	0.018	15.429	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.033	-0.026	15.728	0.030	0.030	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.023	-0.018	11.035	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.017	0.013	11.746	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.035	-0.011	13.924	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.006	0.000	16.114	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.946	-0.974	17.013	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.021	-0.014	19.379	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.014	-0.010	19.227	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.003	0.019	18.715	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.064	0.015	15.477	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.056	0.030	14.241	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.025	-0.007	14.858	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.005	0.003	11.844	0.031	0.031	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.037	0.019	10.201	0.070	0.070	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.057	-0.028	10.126	0.071	0.071	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.041	-0.001	11.617	0.049	0.049	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.012	-0.009	6.338	0.090	0.090	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.933	0.975	6.971	0.565	0.565	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.915	0.961	7.371	0.101	0.101	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.012	-0.002	8.388	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.047	-0.025	2.953	-1.935	-0.693	1.899	-0.699	-2.441	0.003
260	A	260	GLN	0	-0.050	-0.001	3.072	-2.952	-1.639	0.129	-0.647	-0.794	-0.006

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