FMO DATABASE

FMODB ID: MVR5Z

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	OptHSide
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	-3044826.939239
FMO2-HF: Nuclear repulsion	2946123.247113
FMO2-HF: Total energy	-98703.692126
FMO2-MP2: Total energy	-98991.749761

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.
-11.821	-4.538	4.118	-3.684	-7.716	0.001

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 : 0.029 / q_NPA : 0.016

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	-0.020	-0.014	3.792	-0.079	2.502	-0.023	-1.232	-1.326	0.006
4	A	4	LEU	0	0.003	0.008	6.056	-0.247	-0.247	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.035	-0.025	9.742	0.224	0.224	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.032	0.022	12.665	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.718	0.823	15.864	0.225	0.225	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.858	-0.943	18.379	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.028	-0.002	21.425	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.949	0.988	18.239	0.336	0.336	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.859	-0.914	20.070	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.921	-0.973	20.925	-0.268	-0.268	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.808	-0.891	21.018	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.064	-0.048	21.549	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.042	0.030	22.060	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.055	-0.036	14.927	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.691	-0.831	16.516	-0.252	-0.252	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.035	0.007	16.287	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.001	-0.012	13.946	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.022	-0.014	11.716	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.837	0.911	11.379	0.161	0.161	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.827	-0.907	12.562	-0.325	-0.325	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	-0.019	7.611	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.027	8.052	-0.246	-0.246	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.056	-0.020	9.127	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.097	-0.068	7.802	0.178	0.178	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.000	0.012	5.485	0.195	0.195	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.060	-0.021	3.128	-3.311	-2.096	0.060	-0.429	-0.846	-0.002
29	A	29	GLU	-1	-0.885	-0.940	3.696	-2.499	-1.968	0.000	-0.083	-0.448	0.000
30	A	30	ALA	0	-0.006	-0.005	5.731	0.084	0.084	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.032	-0.019	8.612	0.164	0.164	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.030	0.000	11.333	0.109	0.109	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.010	0.004	14.647	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.027	-0.007	16.944	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.029	0.003	19.031	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.052	-0.012	21.774	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.016	0.007	25.161	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.039	-0.024	27.995	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.858	-0.903	31.672	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.019	-0.002	35.096	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.046	-0.025	38.488	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.006	-0.008	41.510	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.066	0.035	41.503	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.038	0.021	45.554	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.001	-0.005	48.861	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.020	0.000	43.662	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.015	-0.025	48.288	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.894	-0.930	50.194	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.876	0.923	50.053	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.025	0.021	47.274	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.060	-0.025	51.832	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.848	0.914	55.114	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.081	0.045	55.249	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.860	-0.922	56.456	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.877	-0.938	57.283	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.073	-0.077	53.188	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.001	-0.006	55.129	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.012	-0.003	52.363	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.034	-0.002	47.118	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.028	-0.005	43.530	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.073	0.026	41.157	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.010	-0.011	38.347	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.006	-0.008	34.864	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.048	0.032	32.880	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.804	0.864	30.145	0.068	0.068	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	-0.002	35.944	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.020	0.009	39.191	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.738	-0.831	34.440	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.001	-0.003	39.047	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.005	-0.012	41.007	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.901	-0.946	40.977	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.050	0.023	38.455	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.155	-0.061	43.080	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.017	0.006	46.056	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.932	-0.961	43.152	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.044	-0.026	43.186	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.093	-0.055	47.642	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.039	-0.029	50.838	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.914	0.968	51.456	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.058	0.033	48.997	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.881	-0.945	51.486	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.072	0.019	54.960	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.002	0.011	48.652	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.788	-0.887	50.160	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.861	0.958	53.920	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.040	-0.039	57.294	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.075	-0.029	53.627	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.809	0.914	49.715	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.889	-0.955	53.138	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.927	55.953	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.069	-0.072	51.848	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.033	0.031	51.213	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.046	0.009	53.587	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.757	0.896	53.962	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.020	0.014	52.028	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.015	0.004	46.590	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.012	-0.001	45.959	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.025	-0.001	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.019	0.013	37.108	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.042	0.020	35.320	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.011	-0.006	33.863	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.021	0.007	32.278	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.038	-0.027	34.431	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.071	0.040	37.390	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.058	-0.008	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.009	-0.016	35.872	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.011	-0.001	39.537	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.005	-0.003	42.085	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.876	0.941	36.149	0.074	0.074	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.006	0.017	43.006	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.021	-0.024	45.514	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.003	0.023	46.773	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.829	-0.912	47.562	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.083	-0.070	44.446	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-1.020	-1.023	44.956	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.030	-0.022	41.457	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.869	-0.921	36.858	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.174	0.076	41.202	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.211	-0.071	41.272	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.044	37.505	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.070	-0.065	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.036	0.009	37.939	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.832	-0.925	38.247	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.826	0.900	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.064	0.003	42.416	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.028	-0.026	44.061	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.815	-0.885	44.809	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.012	0.007	46.921	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.031	-0.019	47.417	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.045	-0.032	49.485	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.113	-0.039	51.639	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.911	0.962	52.103	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.904	-0.940	55.585	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.001	-0.009	55.412	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.046	-0.019	56.579	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.012	0.000	58.028	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.045	-0.001	57.990	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.019	0.007	53.536	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.022	50.134	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.028	0.019	48.521	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.037	-0.036	40.843	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.022	0.028	43.132	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.084	-0.056	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.079	0.053	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.031	0.002	36.647	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.098	0.026	38.435	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.892	0.952	36.615	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.896	0.951	33.313	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.809	-0.892	36.722	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.005	-0.022	38.670	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.062	0.031	41.361	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.016	43.333	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.910	0.952	41.908	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.026	0.033	44.901	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.053	0.008	46.958	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.956	0.987	49.302	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.930	-0.959	48.940	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.828	0.908	49.799	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.016	0.018	53.642	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.009	0.000	52.293	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.026	0.026	53.190	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.055	-0.021	46.670	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.839	-0.873	50.475	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.033	-0.019	45.140	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.019	0.012	45.524	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.050	-0.019	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.021	0.009	40.353	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.001	0.007	34.008	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.067	-0.045	35.023	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.028	-0.018	29.151	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.019	-0.002	29.933	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.027	0.005	26.066	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.006	0.000	23.466	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.051	0.013	25.045	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.009	0.009	23.929	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.055	-0.016	19.917	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.034	0.023	20.239	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.036	0.015	20.668	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.012	-0.015	18.309	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.003	0.000	15.145	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.027	0.013	15.914	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.005	0.015	16.971	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.031	0.008	8.038	0.054	0.054	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.046	0.001	12.204	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.062	-0.043	13.190	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.076	-0.037	13.408	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.027	-0.005	8.357	-0.208	-0.208	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.016	0.025	8.297	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.023	-0.023	9.620	-0.126	-0.126	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.038	0.000	6.382	0.099	0.099	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.046	0.022	2.786	-0.360	0.390	0.473	-0.304	-0.919	0.000
192	A	192	SER	0	-0.048	-0.038	4.691	-0.024	0.107	-0.001	-0.011	-0.118	0.000
193	A	193	ILE	0	0.047	0.035	6.835	-0.503	-0.503	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.010	-0.003	10.219	0.096	0.096	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.030	0.015	12.545	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.058	-0.018	14.281	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.001	0.008	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.034	0.002	21.343	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.005	0.020	23.634	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.080	0.039	20.849	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.002	0.037	18.487	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.040	-0.029	20.676	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.053	-0.042	23.145	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.012	-0.017	18.546	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	0.013	18.406	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.945	0.967	19.772	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.065	0.031	19.944	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.012	0.005	14.565	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.003	0.007	16.728	0.017	0.017	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.941	-0.967	19.028	0.091	0.091	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.064	-0.030	16.106	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.035	-0.024	14.417	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.001	0.008	15.617	0.041	0.041	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.909	-0.969	18.013	0.319	0.319	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.060	-0.024	12.638	0.065	0.065	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.010	-0.004	12.615	0.128	0.128	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.890	-0.943	13.331	0.515	0.515	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.099	-0.050	9.569	0.118	0.118	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.045	0.000	8.606	0.440	0.440	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.897	0.948	6.578	-1.808	-1.808	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.040	0.025	9.305	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.004	0.002	11.011	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.011	-0.001	12.890	-0.084	-0.084	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.002	0.012	16.243	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.067	0.025	17.701	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.056	0.013	20.785	0.014	0.014	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.015	-0.003	22.902	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.020	0.015	18.976	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.062	0.041	19.479	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.912	0.942	20.412	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.016	-0.001	22.610	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.041	-0.001	16.251	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.026	0.019	20.463	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.039	-0.006	22.431	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.087	-0.039	21.840	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.007	0.000	22.665	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.032	-0.010	16.613	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.019	0.015	15.122	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.029	-0.030	15.629	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.029	-0.017	10.839	0.046	0.046	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.005	0.017	11.740	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.038	-0.012	13.723	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.006	0.002	15.863	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.917	-0.968	16.965	0.148	0.148	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.003	-0.004	19.328	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.019	-0.022	19.166	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.030	0.028	18.633	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.049	0.013	15.407	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.017	0.004	14.167	0.029	0.029	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.012	0.008	14.798	0.034	0.034	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.012	0.001	11.776	0.061	0.061	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.024	0.017	10.135	0.126	0.126	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.054	-0.028	10.076	0.131	0.131	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.033	-0.006	11.587	0.091	0.091	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.013	-0.008	6.249	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.924	0.971	6.950	0.573	0.573	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.872	0.951	7.024	-0.085	-0.085	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.007	-0.001	8.091	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.045	-0.025	2.925	-1.889	-1.121	3.187	-0.913	-3.042	0.006
260	A	260	GLN	0	-0.036	0.007	2.756	-3.458	-2.151	0.422	-0.712	-1.017	-0.009

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