FMO DATABASE

FMODB ID: 89JYY

Calculation Name: 4IW7-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4IW7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NGB3

Base Structure: X-ray

Registration Date: 2023-09-20

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	339
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5398907.039698
FMO2-HF: Nuclear repulsion	5265802.854139
FMO2-HF: Total energy	-133104.185559
FMO2-MP2: Total energy	-133497.908133

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:26:ASP)

Summations of interaction energy for fragment #1(A:26:ASP)

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.
-45.932	-42.044	0.223	-1.747	-2.363	0.001

Interaction energy analysis for fragmet #1(A:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -0.988

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	28	SER	0	-0.135	-0.055	2.658	-6.666	-3.720	0.156	-1.470	-1.632	-0.001
4	A	29	ILE	0	0.002	0.000	3.500	-2.258	-1.430	0.068	-0.268	-0.628	0.002
5	A	30	ILE	0	-0.028	-0.021	5.726	-4.302	-4.302	0.000	0.000	0.000	0.000
6	A	31	ASP	-1	-0.829	-0.916	9.310	23.675	23.675	0.000	0.000	0.000	0.000
7	A	32	PHE	0	-0.042	-0.019	11.270	-1.468	-1.468	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.055	-0.027	13.055	-1.492	-1.492	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.022	0.025	13.015	-1.142	-1.142	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.002	-0.029	15.732	-0.629	-0.629	0.000	0.000	0.000	0.000
11	A	36	ASP	-1	-0.790	-0.864	16.695	15.096	15.096	0.000	0.000	0.000	0.000
12	A	37	TYR	0	-0.013	-0.072	18.643	0.204	0.204	0.000	0.000	0.000	0.000
13	A	38	LEU	0	-0.015	-0.003	20.832	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	39	ASN	0	0.008	-0.003	15.559	-0.641	-0.641	0.000	0.000	0.000	0.000
15	A	40	LEU	0	0.024	0.015	18.656	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	41	SER	0	-0.040	-0.044	16.903	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.009	0.007	15.850	0.197	0.197	0.000	0.000	0.000	0.000
18	A	43	ALA	0	-0.031	-0.002	17.881	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	44	HIS	0	0.013	-0.002	20.633	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	45	ASN	0	-0.029	-0.015	21.793	0.050	0.050	0.000	0.000	0.000	0.000
21	A	46	LEU	0	0.052	0.020	22.759	-0.509	-0.509	0.000	0.000	0.000	0.000
22	A	47	LYS	1	0.983	0.988	20.971	-13.431	-13.431	0.000	0.000	0.000	0.000
23	A	48	HIS	0	0.066	0.021	24.640	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	49	ALA	0	-0.015	0.009	28.013	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.008	0.001	24.288	-0.273	-0.273	0.000	0.000	0.000	0.000
26	A	51	VAL	0	0.037	0.020	26.189	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	52	ASN	0	0.074	0.041	28.562	-0.259	-0.259	0.000	0.000	0.000	0.000
28	A	53	GLY	0	-0.076	-0.034	31.082	-0.325	-0.325	0.000	0.000	0.000	0.000
29	A	54	PHE	0	0.001	-0.018	29.055	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.884	-0.935	31.151	9.210	9.210	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.802	0.913	33.799	-8.090	-8.090	0.000	0.000	0.000	0.000
32	A	57	TYR	0	-0.107	-0.124	34.179	-0.307	-0.307	0.000	0.000	0.000	0.000
33	A	58	GLY	0	0.018	0.031	33.145	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.025	-0.031	27.426	0.160	0.160	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.019	0.018	31.038	0.184	0.184	0.000	0.000	0.000	0.000
36	A	61	DSN	0	-0.017	-0.017	33.673	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	62	LYS	1	0.938	0.974	36.214	-8.106	-8.106	0.000	0.000	0.000	0.000
38	A	71	THR	0	-0.006	-0.019	37.535	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.887	-0.932	40.691	7.203	7.203	0.000	0.000	0.000	0.000
40	A	73	GLU	-1	-0.741	-0.859	35.813	8.274	8.274	0.000	0.000	0.000	0.000
41	A	74	THR	0	-0.001	0.009	36.503	0.134	0.134	0.000	0.000	0.000	0.000
42	A	75	GLN	0	0.056	0.034	37.760	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	76	GLN	0	-0.007	0.013	38.511	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	77	PHE	0	-0.026	-0.019	31.559	0.029	0.029	0.000	0.000	0.000	0.000
45	A	78	GLU	-1	-0.840	-0.937	36.792	7.757	7.757	0.000	0.000	0.000	0.000
46	A	79	HIS	0	-0.048	-0.021	38.798	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	80	GLU	-1	-0.817	-0.927	37.200	7.685	7.685	0.000	0.000	0.000	0.000
48	A	81	PHE	0	0.019	0.006	31.980	0.062	0.062	0.000	0.000	0.000	0.000
49	A	82	ALA	0	0.012	0.004	37.076	0.003	0.003	0.000	0.000	0.000	0.000
50	A	83	LYS	1	0.879	0.949	40.390	-7.424	-7.424	0.000	0.000	0.000	0.000
51	A	84	PHE	0	-0.059	-0.021	32.967	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	85	ILE	0	-0.030	-0.028	34.855	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	86	ASN	0	-0.061	-0.017	38.682	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	87	TYR	0	-0.086	-0.075	41.428	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	88	PRO	0	-0.038	-0.014	43.402	0.021	0.021	0.000	0.000	0.000	0.000
56	A	89	ARG	1	0.824	0.908	43.921	-6.693	-6.693	0.000	0.000	0.000	0.000
57	A	90	ALA	0	0.005	-0.006	38.498	0.117	0.117	0.000	0.000	0.000	0.000
58	A	91	ILE	0	0.003	0.026	38.858	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	92	PHE	0	-0.005	-0.006	30.787	0.202	0.202	0.000	0.000	0.000	0.000
60	A	93	PHE	0	-0.015	-0.020	34.299	-0.133	-0.133	0.000	0.000	0.000	0.000
61	A	94	SER	0	0.043	0.010	31.245	0.288	0.288	0.000	0.000	0.000	0.000
62	A	95	SER	0	0.025	0.001	28.843	0.390	0.390	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.053	0.017	29.063	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	97	PHE	0	0.004	0.003	30.123	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	98	MET	0	-0.003	0.010	31.896	-0.361	-0.361	0.000	0.000	0.000	0.000
66	A	99	ALA	0	0.026	0.018	33.841	-0.286	-0.286	0.000	0.000	0.000	0.000
67	A	100	ASN	0	0.016	-0.003	33.110	-0.423	-0.423	0.000	0.000	0.000	0.000
68	A	101	LEU	0	0.012	0.017	36.091	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	102	ALA	0	-0.011	0.007	37.990	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	103	ILE	0	0.008	0.000	38.026	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	104	TYR	0	-0.011	-0.033	37.507	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	105	SER	0	-0.042	-0.034	41.668	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	106	THR	0	-0.059	-0.023	43.454	-0.182	-0.182	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.026	-0.014	44.119	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	108	PHE	0	-0.025	0.001	43.893	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	109	SER	0	0.035	0.025	47.270	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	110	LYS	1	0.977	0.973	48.552	-5.996	-5.996	0.000	0.000	0.000	0.000
78	A	111	HIS	0	-0.067	-0.032	49.650	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	112	ASP	-1	-0.848	-0.902	48.505	6.156	6.156	0.000	0.000	0.000	0.000
80	A	113	SER	0	-0.066	-0.045	47.781	0.068	0.068	0.000	0.000	0.000	0.000
81	A	114	ILE	0	-0.003	0.003	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	115	PHE	0	-0.049	-0.017	44.019	0.095	0.095	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.055	0.007	38.705	0.099	0.099	0.000	0.000	0.000	0.000
84	A	117	ASP	-1	-0.721	-0.834	36.411	8.352	8.352	0.000	0.000	0.000	0.000
85	A	118	LYS	1	0.880	0.923	37.130	-7.520	-7.520	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.058	-0.040	31.960	0.045	0.045	0.000	0.000	0.000	0.000
87	A	120	ILE	0	-0.058	0.012	32.176	0.241	0.241	0.000	0.000	0.000	0.000
88	A	121	HIS	0	0.070	0.027	26.043	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	122	ALA	0	0.037	0.004	29.443	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	123	SER	0	0.014	0.016	29.367	-0.288	-0.288	0.000	0.000	0.000	0.000
91	A	124	ILE	0	0.032	0.010	31.225	-0.240	-0.240	0.000	0.000	0.000	0.000
92	A	125	ILE	0	-0.046	-0.027	33.879	-0.337	-0.337	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.883	-0.932	32.296	9.089	9.089	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.004	-0.004	35.352	-0.226	-0.226	0.000	0.000	0.000	0.000
95	A	128	ILE	0	0.011	0.008	37.184	-0.246	-0.246	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.929	1.011	38.753	-7.839	-7.839	0.000	0.000	0.000	0.000
97	A	130	LEU	0	-0.021	-0.008	36.809	-0.191	-0.191	0.000	0.000	0.000	0.000
98	A	131	SER	0	-0.080	-0.085	40.913	-0.185	-0.185	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.038	-0.024	43.303	-0.306	-0.306	0.000	0.000	0.000	0.000
100	A	133	ALA	0	0.004	0.032	44.457	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	134	LYS	1	0.944	0.970	44.784	-6.132	-6.132	0.000	0.000	0.000	0.000
102	A	135	LEU	0	-0.008	0.001	39.306	0.003	0.003	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.878	0.943	43.907	-6.454	-6.454	0.000	0.000	0.000	0.000
104	A	137	ARG	1	0.923	0.957	36.007	-8.155	-8.155	0.000	0.000	0.000	0.000
105	A	138	TYR	0	0.045	0.033	40.083	-0.186	-0.186	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.924	0.961	39.783	-7.185	-7.185	0.000	0.000	0.000	0.000
107	A	140	HIS	0	0.019	0.029	33.529	0.072	0.072	0.000	0.000	0.000	0.000
108	A	141	GLN	0	0.054	0.009	34.778	-0.305	-0.305	0.000	0.000	0.000	0.000
109	A	142	GLN	0	-0.054	-0.016	38.989	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	143	LEU	0	0.015	-0.010	41.377	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	144	SER	0	0.074	0.031	44.445	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	145	GLN	0	0.057	0.036	44.426	0.008	0.008	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.057	-0.023	43.963	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	147	GLN	0	0.000	-0.028	46.526	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	148	ASP	-1	-0.895	-0.936	49.779	6.079	6.079	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.133	-0.052	46.070	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	150	TYR	0	-0.041	-0.027	48.570	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	151	ASP	-1	-0.784	-0.849	50.522	6.008	6.008	0.000	0.000	0.000	0.000
119	A	152	GLY	0	-0.006	-0.006	52.547	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.924	0.954	52.642	-5.705	-5.705	0.000	0.000	0.000	0.000
121	A	154	SER	0	-0.078	-0.077	48.436	0.037	0.037	0.000	0.000	0.000	0.000
122	A	155	PHE	0	0.030	0.016	44.824	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	156	ILE	0	0.002	-0.005	41.821	0.014	0.014	0.000	0.000	0.000	0.000
124	A	157	THR	0	-0.010	0.006	37.424	0.037	0.037	0.000	0.000	0.000	0.000
125	A	158	THR	0	0.000	-0.034	37.039	0.112	0.112	0.000	0.000	0.000	0.000
126	A	159	GLU	-1	-0.749	-0.863	30.112	10.010	10.010	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.012	0.017	33.354	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	161	VAL	0	-0.006	-0.011	27.900	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	162	PHE	0	-0.012	0.005	29.779	0.154	0.154	0.000	0.000	0.000	0.000
130	A	163	SER	0	-0.025	-0.024	25.682	0.290	0.290	0.000	0.000	0.000	0.000
131	A	164	THR	0	0.001	0.001	25.389	0.581	0.581	0.000	0.000	0.000	0.000
132	A	165	SER	0	0.007	-0.031	26.691	0.350	0.350	0.000	0.000	0.000	0.000
133	A	166	GLY	0	0.026	0.037	27.485	0.023	0.023	0.000	0.000	0.000	0.000
134	A	167	SER	0	-0.021	0.011	28.154	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	168	ILE	0	-0.022	-0.017	31.411	0.101	0.101	0.000	0.000	0.000	0.000
136	A	169	THR	0	-0.026	-0.026	33.848	-0.222	-0.222	0.000	0.000	0.000	0.000
137	A	170	GLN	0	-0.011	-0.007	36.979	-0.156	-0.156	0.000	0.000	0.000	0.000
138	A	171	LEU	0	0.035	0.013	37.382	-0.197	-0.197	0.000	0.000	0.000	0.000
139	A	172	ASP	-1	-0.828	-0.919	41.231	6.995	6.995	0.000	0.000	0.000	0.000
140	A	173	LYS	1	0.879	0.932	43.386	-7.194	-7.194	0.000	0.000	0.000	0.000
141	A	174	LEU	0	0.029	0.011	41.019	-0.120	-0.120	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.003	-0.001	44.668	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	176	LYS	1	0.894	0.944	46.751	-6.606	-6.606	0.000	0.000	0.000	0.000
144	A	177	ILE	0	-0.027	0.003	46.254	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	178	THR	0	-0.015	-0.016	46.429	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	179	PRO	0	0.038	0.044	48.112	0.132	0.132	0.000	0.000	0.000	0.000
147	A	180	GLU	-1	-0.882	-0.955	49.264	5.754	5.754	0.000	0.000	0.000	0.000
148	A	181	LYS	1	0.882	0.962	47.423	-6.129	-6.129	0.000	0.000	0.000	0.000
149	A	182	LEU	0	0.009	0.006	42.037	0.105	0.105	0.000	0.000	0.000	0.000
150	A	183	ILE	0	-0.026	0.002	38.692	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	184	VAL	0	-0.008	-0.013	36.090	0.064	0.064	0.000	0.000	0.000	0.000
152	A	185	ASP	-1	-0.848	-0.923	31.068	9.690	9.690	0.000	0.000	0.000	0.000
153	A	186	GLU	-1	-0.723	-0.839	32.077	8.967	8.967	0.000	0.000	0.000	0.000
154	A	187	ALA	0	-0.045	-0.012	27.147	0.290	0.290	0.000	0.000	0.000	0.000
155	A	188	HIS	0	0.010	0.031	23.371	0.604	0.604	0.000	0.000	0.000	0.000
156	A	189	SER	0	0.006	-0.031	27.362	0.146	0.146	0.000	0.000	0.000	0.000
157	A	190	PHE	0	0.012	0.024	29.028	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	191	GLY	0	-0.006	-0.010	27.650	0.379	0.379	0.000	0.000	0.000	0.000
159	A	192	VAL	0	-0.006	-0.018	25.694	0.182	0.182	0.000	0.000	0.000	0.000
160	A	193	LEU	0	0.001	-0.008	28.434	-0.145	-0.145	0.000	0.000	0.000	0.000
161	A	194	GLY	0	0.025	0.004	32.016	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	195	LYS	1	0.951	0.977	33.946	-7.276	-7.276	0.000	0.000	0.000	0.000
163	A	196	ASN	0	0.010	0.012	33.033	-0.259	-0.259	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.036	0.021	30.767	0.182	0.182	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.842	0.926	31.655	-8.052	-8.052	0.000	0.000	0.000	0.000
166	A	199	GLY	0	0.019	0.018	32.799	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.012	-0.017	33.799	-0.177	-0.177	0.000	0.000	0.000	0.000
168	A	201	ILE	0	0.036	0.011	35.590	-0.215	-0.215	0.000	0.000	0.000	0.000
169	A	202	ASN	0	-0.008	-0.010	37.171	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.033	-0.016	36.226	-0.152	-0.152	0.000	0.000	0.000	0.000
171	A	204	PHE	0	-0.026	-0.006	36.762	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.879	0.947	41.087	-7.361	-7.361	0.000	0.000	0.000	0.000
173	A	206	ILE	0	0.002	0.018	42.086	-0.208	-0.208	0.000	0.000	0.000	0.000
174	A	207	SER	0	0.040	0.026	43.615	0.089	0.089	0.000	0.000	0.000	0.000
175	A	208	TYR	0	0.068	0.027	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	209	LYS	1	0.846	0.927	46.081	-5.918	-5.918	0.000	0.000	0.000	0.000
177	A	210	ASN	0	-0.022	-0.029	46.279	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	211	CYS	0	-0.042	-0.014	41.589	0.066	0.066	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.010	0.024	43.970	0.072	0.072	0.000	0.000	0.000	0.000
180	A	213	ILE	0	0.025	0.009	39.938	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	CYS	0	0.002	0.021	37.119	0.075	0.075	0.000	0.000	0.000	0.000
182	A	215	VAL	0	0.013	0.015	33.195	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	216	PHE	0	0.022	-0.017	31.879	0.179	0.179	0.000	0.000	0.000	0.000
184	A	217	PRO	0	-0.015	-0.017	27.929	0.115	0.115	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.009	-0.001	27.185	0.145	0.145	0.000	0.000	0.000	0.000
186	A	219	GLY	0	-0.011	0.001	23.428	0.292	0.292	0.000	0.000	0.000	0.000
187	A	220	LYS	1	0.904	0.960	21.712	-12.026	-12.026	0.000	0.000	0.000	0.000
188	A	221	ALA	0	0.050	0.034	22.080	0.302	0.302	0.000	0.000	0.000	0.000
189	A	222	PHE	0	-0.037	-0.011	23.580	0.034	0.034	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.047	0.016	21.162	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	224	GLY	0	-0.033	-0.018	21.905	0.161	0.161	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.019	-0.019	23.398	0.275	0.275	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.043	0.027	25.695	-0.318	-0.318	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.067	-0.039	28.695	0.271	0.271	0.000	0.000	0.000	0.000
195	A	228	VAL	0	0.002	0.026	31.433	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	229	VAL	0	-0.006	0.005	34.645	0.083	0.083	0.000	0.000	0.000	0.000
197	A	230	CYS	0	-0.009	0.004	37.312	-0.128	-0.128	0.000	0.000	0.000	0.000
198	A	231	THR	0	0.021	0.000	39.950	0.025	0.025	0.000	0.000	0.000	0.000
199	A	232	THR	0	0.032	0.003	43.567	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.800	-0.930	46.859	6.409	6.409	0.000	0.000	0.000	0.000
201	A	234	ALA	0	-0.020	0.005	49.148	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	ILE	0	0.033	0.002	44.929	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	236	ALA	0	0.010	0.017	44.864	0.062	0.062	0.000	0.000	0.000	0.000
204	A	237	GLU	-1	-0.796	-0.887	45.847	6.403	6.403	0.000	0.000	0.000	0.000
205	A	238	TYR	0	-0.019	-0.006	47.763	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	239	LEU	0	-0.015	-0.017	42.020	0.042	0.042	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.029	-0.022	44.003	0.078	0.078	0.000	0.000	0.000	0.000
208	A	241	GLN	0	-0.028	0.002	45.682	0.096	0.096	0.000	0.000	0.000	0.000
209	A	242	PHE	0	-0.018	-0.019	47.867	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	243	ALA	0	0.004	0.007	42.212	0.056	0.056	0.000	0.000	0.000	0.000
211	A	244	ARG	1	0.967	0.984	42.286	-6.379	-6.379	0.000	0.000	0.000	0.000
212	A	245	ASN	0	0.041	0.000	42.148	0.205	0.205	0.000	0.000	0.000	0.000
213	A	246	TYR	0	0.066	0.091	38.839	0.212	0.212	0.000	0.000	0.000	0.000
214	A	247	ILE	0	-0.011	0.026	37.613	0.240	0.240	0.000	0.000	0.000	0.000
215	A	248	TYR	0	0.008	-0.005	37.877	0.171	0.171	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.135	-0.125	38.651	0.133	0.133	0.000	0.000	0.000	0.000
217	A	250	THR	0	-0.001	-0.002	34.046	0.234	0.234	0.000	0.000	0.000	0.000
218	A	251	ALA	0	-0.004	0.007	33.434	0.270	0.270	0.000	0.000	0.000	0.000
219	A	252	LEU	0	0.008	0.007	28.131	0.129	0.129	0.000	0.000	0.000	0.000
220	A	253	PRO	0	0.036	0.017	29.009	-0.309	-0.309	0.000	0.000	0.000	0.000
221	A	254	PRO	0	0.022	-0.004	31.507	0.188	0.188	0.000	0.000	0.000	0.000
222	A	255	MET	0	-0.012	0.020	26.754	0.045	0.045	0.000	0.000	0.000	0.000
223	A	256	ILE	0	-0.017	-0.008	26.638	0.209	0.209	0.000	0.000	0.000	0.000
224	A	257	LEU	0	0.012	0.003	29.379	0.118	0.118	0.000	0.000	0.000	0.000
225	A	258	LYS	1	0.888	0.960	31.479	-8.892	-8.892	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.012	-0.001	26.626	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	260	ALA	0	0.031	0.021	28.732	0.114	0.114	0.000	0.000	0.000	0.000
228	A	261	LEU	0	0.020	0.002	29.675	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	262	ILE	0	-0.013	0.002	28.472	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	263	GLN	0	-0.011	0.000	22.567	-0.136	-0.136	0.000	0.000	0.000	0.000
231	A	264	LEU	0	-0.014	-0.001	28.001	0.056	0.056	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.912	0.966	31.013	-8.599	-8.599	0.000	0.000	0.000	0.000
233	A	266	ASN	0	0.007	0.005	25.749	-0.299	-0.299	0.000	0.000	0.000	0.000
234	A	267	LEU	0	0.001	0.009	27.103	0.096	0.096	0.000	0.000	0.000	0.000
235	A	268	GLU	-1	-0.951	-0.984	28.326	8.525	8.525	0.000	0.000	0.000	0.000
236	A	269	ASN	0	-0.009	-0.023	30.004	-0.314	-0.314	0.000	0.000	0.000	0.000
237	A	270	VAL	0	-0.017	0.022	24.845	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	271	ASN	0	0.007	-0.029	27.339	0.191	0.191	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.870	-0.922	26.689	10.292	10.292	0.000	0.000	0.000	0.000
240	A	273	ASN	0	-0.049	-0.039	22.277	0.098	0.098	0.000	0.000	0.000	0.000
241	A	274	ARG	1	0.832	0.913	24.245	-9.911	-9.911	0.000	0.000	0.000	0.000
242	A	275	ALA	0	0.009	0.008	26.846	0.009	0.009	0.000	0.000	0.000	0.000
243	A	276	ARG	1	0.979	0.993	21.335	-12.481	-12.481	0.000	0.000	0.000	0.000
244	A	277	LEU	0	-0.001	0.008	21.762	0.186	0.186	0.000	0.000	0.000	0.000
245	A	278	GLN	0	-0.016	-0.020	23.600	0.058	0.058	0.000	0.000	0.000	0.000
246	A	279	GLN	0	-0.004	0.015	24.110	-0.425	-0.425	0.000	0.000	0.000	0.000
247	A	280	ASN	0	-0.034	-0.032	19.304	-0.238	-0.238	0.000	0.000	0.000	0.000
248	A	281	ILE	0	-0.041	-0.011	22.569	0.090	0.090	0.000	0.000	0.000	0.000
249	A	282	THR	0	-0.027	-0.020	24.934	-0.224	-0.224	0.000	0.000	0.000	0.000
250	A	283	PHE	0	0.061	0.038	20.989	-0.101	-0.101	0.000	0.000	0.000	0.000
251	A	284	PHE	0	-0.006	-0.017	19.749	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	285	ASN	0	0.001	0.001	23.837	0.183	0.183	0.000	0.000	0.000	0.000
253	A	286	GLU	-1	-0.930	-0.943	27.419	9.785	9.785	0.000	0.000	0.000	0.000
254	A	287	LEU	0	-0.023	0.007	21.955	-0.125	-0.125	0.000	0.000	0.000	0.000
255	A	288	CYS	0	-0.066	-0.046	24.891	0.080	0.080	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.941	-0.957	26.897	8.941	8.941	0.000	0.000	0.000	0.000
257	A	290	ALA	0	0.015	0.011	28.351	-0.147	-0.147	0.000	0.000	0.000	0.000
258	A	291	LYS	1	0.827	0.915	23.355	-11.883	-11.883	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.920	-0.943	28.462	9.354	9.354	0.000	0.000	0.000	0.000
260	A	293	LEU	0	-0.084	-0.044	23.924	0.174	0.174	0.000	0.000	0.000	0.000
261	A	294	GLU	-1	-0.908	-0.956	28.158	9.229	9.229	0.000	0.000	0.000	0.000
262	A	295	LEU	0	-0.017	-0.016	25.842	0.406	0.406	0.000	0.000	0.000	0.000
263	A	296	VAL	0	-0.027	-0.019	28.488	-0.343	-0.343	0.000	0.000	0.000	0.000
264	A	297	SER	0	-0.018	-0.015	29.726	-0.335	-0.335	0.000	0.000	0.000	0.000
265	A	298	LYS	1	1.009	1.000	29.759	-8.555	-8.555	0.000	0.000	0.000	0.000
266	A	299	ASP	-1	-0.819	-0.898	31.720	8.861	8.861	0.000	0.000	0.000	0.000
267	A	300	LEU	0	0.012	-0.011	29.411	0.316	0.316	0.000	0.000	0.000	0.000
268	A	301	SER	0	-0.067	-0.058	27.677	0.104	0.104	0.000	0.000	0.000	0.000
269	A	302	PRO	0	0.046	0.009	22.605	0.086	0.086	0.000	0.000	0.000	0.000
270	A	303	ILE	0	-0.033	0.022	22.276	0.627	0.627	0.000	0.000	0.000	0.000
271	A	304	ARG	1	0.838	0.920	22.624	-11.850	-11.850	0.000	0.000	0.000	0.000
272	A	305	SER	0	-0.023	-0.029	22.893	0.732	0.732	0.000	0.000	0.000	0.000
273	A	306	ILE	0	0.033	0.015	22.782	-0.480	-0.480	0.000	0.000	0.000	0.000
274	A	307	GLN	0	0.008	0.004	25.306	0.076	0.076	0.000	0.000	0.000	0.000
275	A	308	LEU	0	0.016	0.016	23.242	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	309	ASN	0	-0.011	-0.020	27.844	0.009	0.009	0.000	0.000	0.000	0.000
277	A	310	ASN	0	0.087	0.047	28.411	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	311	ALA	0	0.058	0.010	26.606	0.424	0.424	0.000	0.000	0.000	0.000
279	A	312	ASN	0	-0.034	-0.017	24.940	0.556	0.556	0.000	0.000	0.000	0.000
280	A	313	LEU	0	0.037	0.009	23.890	0.570	0.570	0.000	0.000	0.000	0.000
281	A	314	ALA	0	-0.009	-0.003	22.456	0.538	0.538	0.000	0.000	0.000	0.000
282	A	315	ILE	0	0.009	0.001	20.052	0.587	0.587	0.000	0.000	0.000	0.000
283	A	316	ARG	1	0.919	0.971	18.831	-11.985	-11.985	0.000	0.000	0.000	0.000
284	A	317	LEU	0	-0.003	0.020	18.112	0.998	0.998	0.000	0.000	0.000	0.000
285	A	318	LYS	1	0.947	0.991	15.144	-17.024	-17.024	0.000	0.000	0.000	0.000
286	A	319	ASP	-1	-0.866	-0.929	14.316	20.561	20.561	0.000	0.000	0.000	0.000
287	A	320	LYS	1	0.921	0.953	13.464	-16.742	-16.742	0.000	0.000	0.000	0.000
288	A	321	LEU	0	-0.038	-0.024	13.253	1.252	1.252	0.000	0.000	0.000	0.000
289	A	322	PHE	0	0.028	0.008	8.032	2.210	2.210	0.000	0.000	0.000	0.000
290	A	323	GLU	-1	-0.947	-0.966	8.770	25.048	25.048	0.000	0.000	0.000	0.000
291	A	324	ASN	0	-0.139	-0.075	9.186	1.302	1.302	0.000	0.000	0.000	0.000
292	A	325	LYS	1	0.887	0.948	4.371	-34.800	-34.686	-0.001	-0.009	-0.103	0.000
293	A	326	ILE	0	-0.016	0.005	7.057	-0.460	-0.460	0.000	0.000	0.000	0.000
294	A	327	ILE	0	0.029	0.024	7.376	-0.979	-0.979	0.000	0.000	0.000	0.000
295	A	328	VAL	0	0.040	0.020	11.589	-1.064	-1.064	0.000	0.000	0.000	0.000
296	A	329	SER	0	-0.027	-0.034	15.353	0.326	0.326	0.000	0.000	0.000	0.000
297	A	330	CSD	-1	-0.856	-0.890	17.967	13.769	13.769	0.000	0.000	0.000	0.000
298	A	331	PHE	0	-0.029	-0.016	20.856	-0.127	-0.127	0.000	0.000	0.000	0.000
299	A	332	ARG	1	0.909	0.929	22.885	-12.861	-12.861	0.000	0.000	0.000	0.000
300	A	333	TYR	0	-0.030	-0.017	27.190	-0.135	-0.135	0.000	0.000	0.000	0.000
301	A	334	PRO	0	-0.019	0.010	31.204	-0.220	-0.220	0.000	0.000	0.000	0.000
302	A	335	THR	0	-0.015	-0.020	33.657	0.130	0.130	0.000	0.000	0.000	0.000
303	A	336	VAL	0	0.076	0.027	29.759	0.026	0.026	0.000	0.000	0.000	0.000
304	A	337	PRO	0	-0.007	0.012	31.562	0.205	0.205	0.000	0.000	0.000	0.000
305	A	338	LYS	1	0.830	0.915	33.997	-8.478	-8.478	0.000	0.000	0.000	0.000
306	A	339	ASP	-1	-0.861	-0.942	33.369	8.435	8.435	0.000	0.000	0.000	0.000
307	A	340	GLN	0	-0.070	-0.007	31.120	0.070	0.070	0.000	0.000	0.000	0.000
308	A	341	ALA	0	-0.043	-0.043	25.811	0.109	0.109	0.000	0.000	0.000	0.000
309	A	342	ILE	0	-0.016	0.006	24.184	-0.103	-0.103	0.000	0.000	0.000	0.000
310	A	343	LEU	0	0.028	0.024	19.125	0.386	0.386	0.000	0.000	0.000	0.000
311	A	344	ARG	1	0.874	0.924	20.141	-13.943	-13.943	0.000	0.000	0.000	0.000
312	A	345	PHE	0	0.028	0.011	16.697	0.847	0.847	0.000	0.000	0.000	0.000
313	A	346	SER	0	-0.064	-0.035	17.610	-1.129	-1.129	0.000	0.000	0.000	0.000
314	A	347	LEU	0	-0.037	-0.020	17.588	0.820	0.820	0.000	0.000	0.000	0.000
315	A	348	HIS	0	0.038	0.002	13.462	-1.312	-1.312	0.000	0.000	0.000	0.000
316	A	349	SER	0	-0.068	-0.039	18.881	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	350	ASN	0	0.009	0.007	15.342	-0.848	-0.848	0.000	0.000	0.000	0.000
318	A	351	ASN	0	-0.041	0.006	13.976	0.150	0.150	0.000	0.000	0.000	0.000
319	A	352	THR	0	0.040	0.019	14.823	-0.798	-0.798	0.000	0.000	0.000	0.000
320	A	353	PHE	0	0.056	0.006	17.103	0.117	0.117	0.000	0.000	0.000	0.000
321	A	354	ASP	-1	-0.877	-0.921	15.834	15.514	15.514	0.000	0.000	0.000	0.000
322	A	355	GLN	0	0.017	0.010	11.257	-0.643	-0.643	0.000	0.000	0.000	0.000
323	A	356	ILE	0	0.003	0.006	14.485	0.209	0.209	0.000	0.000	0.000	0.000
324	A	357	GLN	0	-0.027	-0.057	17.641	-0.532	-0.532	0.000	0.000	0.000	0.000
325	A	358	GLN	0	-0.005	-0.001	11.407	0.272	0.272	0.000	0.000	0.000	0.000
326	A	359	ALA	0	0.000	-0.002	15.252	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	360	LEU	0	0.017	-0.007	16.547	-0.342	-0.342	0.000	0.000	0.000	0.000
328	A	361	GLU	-1	-0.886	-0.915	19.148	13.551	13.551	0.000	0.000	0.000	0.000
329	A	362	ILE	0	-0.035	-0.014	14.789	-0.516	-0.516	0.000	0.000	0.000	0.000
330	A	363	ILE	0	0.008	-0.003	19.085	-0.369	-0.369	0.000	0.000	0.000	0.000
331	A	364	SER	0	-0.032	-0.002	21.203	-0.572	-0.572	0.000	0.000	0.000	0.000
332	A	365	LYS	1	0.946	0.962	20.994	-14.421	-14.421	0.000	0.000	0.000	0.000
333	A	366	GLU	-1	-0.909	-0.963	21.023	13.608	13.608	0.000	0.000	0.000	0.000
334	A	367	VAL	0	0.011	0.006	24.104	-0.386	-0.386	0.000	0.000	0.000	0.000
335	A	368	LYS	1	0.944	0.984	26.828	-11.226	-11.226	0.000	0.000	0.000	0.000
336	A	369	TYR	0	-0.060	-0.030	25.609	-0.220	-0.220	0.000	0.000	0.000	0.000
337	A	370	GLU	-1	-0.833	-0.937	28.002	10.679	10.679	0.000	0.000	0.000	0.000
338	A	371	TYR	0	-0.076	-0.004	30.679	-0.349	-0.349	0.000	0.000	0.000	0.000
339	A	372	ILE	0	-0.051	-0.030	32.164	-0.258	-0.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ASP)