FMO DATABASE

FMODB ID: 76Q8K

Calculation Name: 1U9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 1U9C

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KWF3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	221
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2753281.355228
FMO2-HF: Nuclear repulsion	2667788.269249
FMO2-HF: Total energy	-85493.085978
FMO2-MP2: Total energy	-85744.583406

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.
-8.214	-5.377	0.056	-1.258	-1.635	-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 : -0.011 / q_NPA : -0.011

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	LYS	1	0.812	0.916	3.185	0.496	2.957	0.058	-1.234	-1.285	-0.001
4	A	4	ARG	1	0.797	0.883	4.241	1.603	1.829	-0.001	-0.020	-0.205	0.000
5	A	5	VAL	0	-0.014	-0.008	7.255	0.352	0.352	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.039	0.001	11.032	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.026	-0.012	13.358	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	0.009	16.338	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.007	-0.010	19.454	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.003	-0.033	22.653	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.006	-0.023	24.389	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.035	0.000	27.829	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.012	-0.020	31.370	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.045	-0.027	34.171	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.012	0.015	36.698	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.010	-0.022	39.772	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.878	-0.948	42.216	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.860	-0.906	43.839	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.836	0.927	40.805	0.115	0.115	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.883	0.934	37.424	0.121	0.121	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.078	-0.058	33.530	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.068	0.038	30.607	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.025	0.009	23.611	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.049	-0.030	27.622	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.005	0.005	24.937	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.830	-0.920	24.707	-0.341	-0.341	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.025	-0.046	24.341	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.019	-0.004	17.358	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.026	-0.004	20.192	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	0.013	20.656	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.014	-0.020	19.049	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.022	-0.015	13.222	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.006	0.012	15.784	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.005	0.011	16.320	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.036	-0.037	12.298	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.002	0.005	11.924	-0.336	-0.336	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.876	-0.934	13.120	-0.711	-0.711	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.798	0.892	11.329	1.483	1.483	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.026	0.002	9.756	-0.222	-0.222	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.058	-0.037	7.133	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.818	-0.884	4.739	-1.990	-1.840	-0.001	-0.004	-0.145	0.000
42	A	42	VAL	0	0.027	0.001	6.860	0.180	0.180	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.828	0.909	10.284	0.548	0.548	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.019	0.013	11.788	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.020	-0.019	15.317	0.051	0.051	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.005	17.646	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.021	0.000	21.419	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.031	-0.024	24.069	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.014	-0.002	21.563	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.030	-0.012	21.874	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.873	-0.920	22.898	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.025	-0.007	22.787	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.019	0.012	25.868	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.022	-0.005	26.279	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.828	-0.898	29.965	-0.179	-0.179	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.044	0.023	32.635	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.877	0.936	35.327	0.170	0.170	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.042	-0.021	30.481	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	-0.004	30.400	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.034	-0.009	32.195	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.927	-0.965	33.342	-0.190	-0.190	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.793	0.879	28.776	0.234	0.234	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.854	26.656	-0.328	-0.328	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.020	-0.027	26.849	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.052	-0.049	22.569	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.032	-0.004	21.963	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.009	0.014	22.737	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.878	-0.942	16.325	-0.624	-0.624	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.008	18.976	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.820	-0.915	19.949	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.020	-0.007	20.290	0.025	0.025	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.028	0.007	17.091	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.026	-0.017	18.874	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.861	0.923	21.732	0.267	0.267	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.085	-0.037	17.716	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.012	0.037	18.306	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.026	0.007	15.827	0.045	0.045	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.915	0.962	17.895	0.136	0.136	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.021	-0.004	18.137	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.067	-0.062	18.095	0.042	0.042	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.849	0.901	18.509	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.864	-0.912	15.535	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.800	-0.893	14.183	-0.350	-0.350	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.037	-0.012	15.077	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.796	0.875	13.930	0.123	0.123	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.039	0.024	9.944	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.009	0.016	8.450	-0.089	-0.089	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.825	-0.902	7.628	-2.378	-2.378	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.002	-0.007	10.678	0.171	0.171	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.009	0.014	13.369	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.014	-0.006	16.221	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.011	-0.005	18.416	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.010	-0.007	20.572	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.038	0.021	23.718	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.025	0.018	27.473	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.824	0.884	30.333	0.186	0.186	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.042	0.034	30.873	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.038	0.000	26.775	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.023	-0.001	29.377	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.038	-0.022	32.177	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.795	-0.873	28.204	-0.212	-0.212	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.006	-0.006	23.689	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.032	0.000	27.959	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.840	-0.923	30.500	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.013	0.012	25.993	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.718	-0.842	27.045	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.027	-0.027	22.215	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.004	0.005	21.768	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.032	-0.018	23.330	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.062	-0.028	20.655	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.010	-0.002	18.040	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.009	0.002	20.169	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.017	-0.010	22.021	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.013	-0.003	19.036	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.035	0.010	13.995	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.010	0.000	18.311	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.872	-0.949	20.994	-0.119	-0.119	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.824	-0.879	15.491	-0.177	-0.177	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.025	-0.002	16.353	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.772	0.867	10.376	0.448	0.448	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.028	-0.010	13.541	0.073	0.073	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.003	-0.007	16.769	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.021	0.007	18.823	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.001	0.007	20.573	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.024	0.009	23.435	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	CSD	-1	-0.783	-0.824	26.082	-0.245	-0.245	0.000	0.000	0.000	0.000
127	A	127	HIS	1	0.791	0.832	29.676	0.228	0.228	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.057	0.064	25.785	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.025	-0.035	26.465	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.016	-0.008	27.836	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.003	0.007	26.118	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.009	-0.018	24.188	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.060	-0.011	27.816	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.010	-0.006	30.669	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.035	0.037	26.358	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.046	-0.037	27.968	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.027	0.021	23.010	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.862	0.926	25.530	0.089	0.089	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.846	-0.893	28.163	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.007	0.015	30.751	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.093	-0.080	29.893	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.004	-0.006	29.817	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.020	0.013	24.135	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.006	-0.001	27.465	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.915	0.977	29.749	0.127	0.127	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.012	-0.012	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.786	0.899	25.583	0.269	0.269	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.027	-0.029	29.245	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.048	-0.021	28.141	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.007	-0.022	29.057	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.016	-0.026	29.795	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.001	-0.003	31.455	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.023	-0.027	33.738	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.770	-0.892	36.999	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.896	-0.930	40.063	-0.144	-0.144	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.683	-0.813	36.072	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.777	-0.861	37.015	-0.178	-0.178	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.932	0.970	39.903	0.137	0.137	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.854	-0.892	42.028	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.063	-0.036	38.591	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.002	0.010	41.910	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.037	-0.033	38.899	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.830	-0.924	41.231	-0.124	-0.124	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.051	-0.032	42.309	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.035	-0.019	41.895	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.048	0.000	37.063	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.008	0.008	36.515	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.010	-0.016	33.347	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.009	0.018	38.238	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.050	0.039	31.425	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.758	-0.852	35.315	-0.171	-0.171	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.062	-0.068	36.533	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.050	-0.041	36.312	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.002	-0.003	30.721	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.861	0.917	34.514	0.158	0.158	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.035	-0.012	37.212	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.797	0.897	33.677	0.150	0.150	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.005	-0.004	34.840	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.003	0.023	32.556	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.020	33.279	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.041	-0.025	33.269	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.009	-0.003	32.650	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.807	0.886	33.883	0.164	0.164	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.068	0.049	35.219	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.017	0.006	36.439	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.790	0.889	36.849	0.133	0.133	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.072	-0.058	35.560	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.079	-0.028	35.305	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.792	-0.857	29.090	-0.345	-0.345	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.001	0.010	30.856	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.044	0.014	25.949	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.057	-0.016	27.098	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.802	0.841	18.347	0.544	0.544	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.785	-0.856	24.360	-0.244	-0.244	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.047	0.012	22.147	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.018	0.018	18.012	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.024	0.015	20.025	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.001	-0.007	19.075	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.003	0.002	23.042	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.056	0.017	25.750	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.030	-0.023	27.476	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.042	-0.032	30.235	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.033	0.027	29.368	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.113	0.057	28.736	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.011	-0.004	27.982	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.031	-0.012	24.523	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.847	0.903	20.323	0.538	0.538	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.024	-0.035	22.320	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.016	-0.040	22.007	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.011	0.011	18.518	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.771	-0.898	18.103	-0.755	-0.755	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.780	0.893	18.824	0.391	0.391	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.010	-0.006	14.619	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.020	0.019	14.084	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.023	0.014	14.122	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.030	-0.015	15.418	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.012	-0.012	10.306	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.820	-0.909	10.602	-1.281	-1.281	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.863	-0.891	11.679	-0.622	-0.622	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.762	0.875	10.156	0.957	0.957	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.893	-0.932	6.302	-3.884	-3.884	0.000	0.000	0.000	0.000

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