FMO DATABASE

FMODB ID: MN4KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2749501.798647
FMO2-HF: Nuclear repulsion	2664009.034917
FMO2-HF: Total energy	-85492.76373
FMO2-MP2: Total energy	-85744.214164

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.
-6.956	-4.705	-0.023	-1.042	-1.185	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 : -0.022 / 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	LYS	1	0.846	0.936	3.649	1.180	3.431	-0.023	-1.042	-1.185	0.006
4	A	4	ARG	1	0.773	0.865	4.990	1.688	1.688	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.016	-0.006	7.670	0.274	0.274	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.024	0.009	11.386	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.025	-0.010	13.948	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	-0.003	16.978	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.012	-0.013	20.023	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.005	-0.030	23.119	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.002	-0.022	24.810	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.044	-0.006	28.240	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.036	0.002	31.757	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.040	-0.028	34.524	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.007	0.032	37.370	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.027	0.000	40.177	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.878	-0.953	42.561	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.903	-0.941	44.297	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.848	0.931	41.312	0.109	0.109	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.863	0.927	37.602	0.115	0.115	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.055	-0.048	33.958	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.026	0.011	31.039	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.032	0.017	23.996	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.015	-0.008	28.203	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.025	0.015	25.170	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.885	-0.945	25.236	-0.316	-0.316	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.048	-0.069	24.701	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.022	-0.005	17.823	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.032	0.006	20.616	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.010	0.010	20.946	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.021	-0.023	19.044	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.011	0.013	13.746	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.021	0.020	15.924	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.023	0.017	16.540	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.060	-0.051	12.580	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.021	0.009	12.016	-0.269	-0.269	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.952	-0.975	12.629	-0.656	-0.656	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.793	0.897	11.372	1.172	1.172	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.039	-0.013	8.891	-0.207	-0.207	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.030	-0.024	7.351	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.831	-0.891	5.158	-1.672	-1.672	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.000	7.297	0.146	0.146	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.847	0.913	10.732	0.512	0.512	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.002	-0.009	12.104	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.013	-0.011	15.763	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	0.006	18.144	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.013	21.897	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.045	-0.044	24.456	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.021	0.002	21.837	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.037	-0.014	22.165	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.857	-0.912	23.339	-0.219	-0.219	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.030	-0.011	23.083	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.034	0.005	26.107	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.023	0.001	26.445	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.839	-0.895	30.164	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.064	0.026	32.997	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.886	0.938	35.588	0.154	0.154	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.055	-0.027	31.016	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	-0.016	30.630	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.056	-0.045	32.576	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.937	-0.948	33.438	-0.166	-0.166	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.815	0.903	28.966	0.215	0.215	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.855	26.980	-0.281	-0.281	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.023	-0.030	27.273	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.057	-0.047	23.276	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.023	-0.009	22.518	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.013	0.018	23.145	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.902	-0.960	17.060	-0.503	-0.503	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.016	-0.004	19.265	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.786	-0.906	20.244	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.028	-0.014	20.748	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.020	0.007	17.345	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.023	-0.006	19.098	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.862	0.926	21.828	0.247	0.247	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.086	-0.040	17.987	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.004	0.031	18.631	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.021	0.004	16.099	0.039	0.039	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.951	0.974	18.219	0.147	0.147	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.043	-0.012	18.232	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.041	-0.054	18.182	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.878	0.911	18.995	0.087	0.087	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.873	-0.905	15.877	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.814	-0.896	14.304	-0.373	-0.373	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.035	-0.011	15.484	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.802	0.895	14.148	0.168	0.168	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.040	0.024	10.127	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.007	0.012	8.937	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.831	-0.904	7.971	-2.287	-2.287	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.015	-0.004	11.157	0.133	0.133	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.022	0.007	13.657	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.000	-0.014	16.483	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	-0.003	18.618	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.008	-0.011	20.900	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.036	0.024	23.971	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.041	0.018	27.744	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.825	0.881	30.696	0.174	0.174	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.045	0.040	31.358	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	-0.004	27.359	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.031	-0.001	30.011	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.050	-0.037	32.980	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.786	-0.866	28.656	-0.206	-0.206	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.002	-0.014	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.011	0.015	28.762	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.879	-0.950	31.228	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.026	0.004	26.272	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.714	-0.847	27.012	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.038	-0.029	22.338	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	0.003	22.362	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.033	-0.018	23.826	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.040	-0.014	20.914	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.020	0.002	18.431	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.001	-0.002	20.332	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.018	-0.010	22.194	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.002	0.002	19.123	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.041	0.014	14.389	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.023	-0.008	18.662	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.880	-0.952	21.280	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.855	-0.912	16.121	-0.231	-0.231	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.072	-0.030	16.438	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.804	0.888	10.621	0.506	0.506	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.015	-0.003	13.710	0.080	0.080	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.005	0.005	17.042	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.013	-0.001	19.237	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.009	0.014	20.933	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.020	0.008	23.707	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	CSD	-1	-0.790	-0.822	26.133	-0.229	-0.229	0.000	0.000	0.000	0.000
127	A	127	HIS	1	0.769	0.808	29.855	0.215	0.215	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.054	0.064	26.169	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.009	-0.027	26.716	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.017	-0.007	28.101	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.009	-0.002	26.377	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.012	-0.021	24.417	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.058	-0.009	28.031	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.008	0.001	31.030	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.015	0.033	26.527	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.033	-0.032	28.180	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.025	0.023	23.678	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.876	0.935	25.911	0.099	0.099	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.871	-0.929	28.346	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.009	0.009	30.902	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.095	-0.061	30.860	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.002	-0.009	30.364	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.028	0.017	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.017	-0.014	27.939	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.960	0.990	29.905	0.129	0.129	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.033	-0.020	31.189	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.796	0.915	25.312	0.270	0.270	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.044	-0.036	29.530	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.042	-0.022	28.393	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.020	-0.030	29.235	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.005	-0.022	30.022	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.011	-0.005	31.706	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.026	-0.036	34.016	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.768	-0.892	37.322	-0.143	-0.143	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.893	-0.936	40.442	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.694	-0.811	36.365	-0.191	-0.191	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.763	-0.853	37.468	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.914	0.952	40.263	0.127	0.127	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.868	-0.891	42.313	-0.132	-0.132	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.068	-0.038	38.901	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.018	0.021	42.262	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.043	-0.035	39.220	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.825	-0.925	41.797	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.038	-0.022	42.778	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.043	-0.015	42.407	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.059	-0.018	37.866	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.001	0.013	37.304	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.002	-0.008	33.890	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.023	0.019	38.741	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.041	0.032	31.329	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.728	-0.830	35.504	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.067	-0.065	36.587	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.031	-0.032	36.186	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.010	-0.008	30.985	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.865	0.916	34.813	0.146	0.146	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.044	-0.010	37.585	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.821	0.909	34.292	0.147	0.147	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.024	-0.018	35.272	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.007	0.023	32.612	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.053	-0.024	33.424	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.010	-0.012	33.578	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.008	-0.003	32.598	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.808	0.899	34.175	0.154	0.154	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.077	0.047	35.438	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.006	0.001	36.539	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.794	0.889	37.246	0.123	0.123	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.077	-0.062	35.615	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.070	-0.028	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.812	-0.858	28.959	-0.318	-0.318	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.004	0.004	30.915	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.043	0.003	26.077	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.081	-0.035	27.151	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.794	0.834	18.377	0.508	0.508	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.765	-0.846	24.623	-0.234	-0.234	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	-0.001	22.308	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.040	0.021	18.272	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.020	0.011	20.174	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.007	-0.006	19.229	0.026	0.026	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.024	0.012	23.238	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.061	0.024	25.850	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.019	-0.014	27.503	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.018	-0.024	30.277	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.031	0.032	29.103	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.124	0.059	28.703	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.005	-0.007	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.038	-0.015	24.325	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.974	0.981	21.140	0.429	0.429	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.018	-0.019	22.436	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.020	-0.036	21.951	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	-0.001	18.606	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.801	-0.909	18.201	-0.674	-0.674	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.798	0.896	18.572	0.353	0.353	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.025	-0.003	14.838	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.030	0.017	13.612	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.012	0.020	13.815	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.017	-0.010	15.098	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.029	-0.025	10.312	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.841	-0.924	10.400	-1.130	-1.130	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.852	-0.882	11.403	-0.567	-0.567	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.790	0.909	10.517	0.921	0.921	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.903	-0.931	5.881	-3.727	-3.727	0.000	0.000	0.000	0.000

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