FMO DATABASE

FMODB ID: MV5RZ

Calculation Name: 4K3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K3W

Chain ID: A

ChEMBL ID:

UniProt ID: A1U4G2

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:

Apendix: None

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3147255.758353
FMO2-HF: Nuclear repulsion	3046284.815645
FMO2-HF: Total energy	-100970.942708
FMO2-MP2: Total energy	-101258.06329

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:7:CYS)

Summations of interaction energy for fragment #1(A:7:CYS)

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.
-8.52	-0.358	6.633	-5.255	-9.54	-0.026

Interaction energy analysis for fragmet #1(A:7:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.045

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	9	THR	0	-0.088	-0.041	3.058	0.208	1.925	0.046	-0.784	-0.978	0.000
4	A	10	LEU	0	-0.036	-0.029	2.220	0.472	1.967	1.646	-0.828	-2.313	-0.001
5	A	11	ILE	0	-0.008	0.010	2.838	-3.621	-2.843	0.921	-0.708	-0.991	-0.008
6	A	12	LEU	0	-0.023	-0.017	2.552	0.006	0.494	1.527	-0.389	-1.626	0.000
7	A	13	GLU	-1	-0.902	-0.943	5.902	-1.029	-1.029	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.904	0.958	9.525	0.109	0.109	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.044	0.021	11.973	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.020	0.023	15.273	0.024	0.024	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.023	-0.003	16.133	0.015	0.015	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.025	-0.004	14.507	0.042	0.042	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.001	0.015	6.779	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.024	0.003	10.293	0.029	0.029	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.007	0.001	5.232	-0.251	-0.251	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.015	-0.013	7.113	0.376	0.376	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.015	-0.015	6.711	-0.654	-0.654	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.009	-0.022	6.164	0.841	0.841	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.935	0.969	7.813	0.706	0.706	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.035	0.020	10.494	0.234	0.234	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.902	-0.949	12.696	-0.885	-0.885	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.061	-0.030	13.538	0.118	0.118	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.888	0.936	15.827	0.429	0.429	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.023	0.001	11.266	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.045	-0.014	12.799	0.059	0.059	0.000	0.000	0.000	0.000
26	A	32	MET	0	0.022	-0.002	11.053	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.005	-0.008	10.115	0.057	0.057	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.018	-0.005	10.973	0.058	0.058	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.016	0.002	6.494	-0.275	-0.275	0.000	0.000	0.000	0.000
30	A	36	MET	0	0.044	0.043	6.627	0.411	0.411	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.019	-0.004	7.368	0.322	0.322	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.011	0.001	8.349	0.101	0.101	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.771	-0.885	2.783	-5.341	-2.325	1.472	-2.187	-2.302	-0.018
34	A	40	LEU	0	-0.002	-0.005	5.136	-0.091	0.064	-0.001	-0.010	-0.144	0.000
35	A	41	SER	0	-0.052	-0.037	6.666	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	42	THR	0	0.004	0.006	5.856	-0.284	-0.246	-0.001	-0.004	-0.033	0.000
37	A	43	ILE	0	0.004	-0.002	2.904	-1.056	-0.581	1.023	-0.345	-1.153	0.001
38	A	44	PHE	0	-0.018	-0.026	6.211	-0.356	-0.356	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.001	-0.014	9.650	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.993	-0.976	8.233	1.254	1.254	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.055	-0.031	8.786	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.807	-0.878	11.520	0.218	0.218	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.062	-0.032	14.447	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.837	-0.921	13.792	0.403	0.403	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.033	-0.021	15.841	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.088	-0.050	15.220	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.046	-0.014	11.514	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.812	0.900	14.857	0.006	0.006	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.027	0.009	15.507	0.009	0.009	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.007	-0.003	10.537	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.008	0.011	11.707	0.017	0.017	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.006	0.005	9.273	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	59	ARG	1	1.001	0.997	10.796	0.933	0.933	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.022	0.029	10.974	-0.165	-0.165	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.003	-0.001	11.113	0.081	0.081	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.014	-0.007	12.800	0.031	0.031	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.028	0.020	16.180	0.062	0.062	0.000	0.000	0.000	0.000
58	A	64	HIS	0	-0.024	-0.034	16.417	0.089	0.089	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.015	0.034	13.603	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.026	-0.002	13.669	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.011	0.013	15.534	0.063	0.063	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.003	-0.005	16.852	0.045	0.045	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.038	0.024	16.250	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.820	-0.898	14.281	-0.366	-0.366	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.001	-0.018	16.610	0.050	0.050	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.973	0.980	16.357	0.349	0.349	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.793	-0.889	14.612	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.006	-0.006	17.582	0.045	0.045	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.075	-0.028	21.086	0.013	0.013	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.032	-0.004	19.515	0.014	0.014	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.010	0.004	20.590	0.019	0.019	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.962	0.967	22.082	0.022	0.022	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.114	-0.034	23.006	0.005	0.005	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.005	0.003	19.376	0.015	0.015	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.958	0.979	24.946	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.034	0.012	27.192	0.009	0.009	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.008	0.006	28.382	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.913	-0.965	29.775	0.064	0.064	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.017	-0.004	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.887	0.930	25.960	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.917	-0.971	25.304	0.189	0.189	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.897	-0.927	25.776	0.092	0.092	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.032	0.007	22.417	0.015	0.015	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.004	-0.008	21.745	0.002	0.002	0.000	0.000	0.000	0.000
85	A	91	TYR	0	0.021	0.021	22.997	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.931	0.954	20.035	-0.263	-0.263	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.004	0.016	17.366	0.029	0.029	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.037	0.010	18.231	0.014	0.014	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.935	0.973	19.440	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.023	0.005	14.894	0.011	0.011	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.017	-0.016	15.010	0.034	0.034	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.063	0.024	16.084	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.084	-0.043	16.158	0.003	0.003	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.009	0.033	10.727	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.013	-0.014	13.745	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.017	-0.006	15.767	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.025	0.011	11.404	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.040	-0.028	11.633	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	105	ASN	0	0.005	-0.003	14.327	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.936	-0.977	17.937	0.184	0.184	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.015	0.026	13.713	0.011	0.011	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.016	-0.033	16.347	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	109	LYS	1	0.786	0.913	13.300	-0.300	-0.300	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.027	0.016	16.428	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.032	-0.020	13.607	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	112	ILE	0	0.025	0.004	14.917	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.030	-0.006	14.593	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.001	0.000	15.284	0.031	0.031	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.010	-0.007	16.103	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.882	-0.954	17.940	-0.427	-0.427	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.020	0.020	18.831	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.053	-0.026	19.267	0.037	0.037	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.035	0.027	18.314	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.036	-0.015	18.844	0.051	0.051	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.045	0.016	18.161	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.035	-0.014	15.405	0.011	0.011	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.045	0.020	14.785	0.012	0.012	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.000	-0.013	15.729	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.028	0.004	18.141	0.014	0.014	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.037	0.009	11.377	0.014	0.014	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.012	0.003	15.686	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.102	-0.049	18.154	0.008	0.008	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.005	0.008	16.335	0.014	0.014	0.000	0.000	0.000	0.000
124	A	130	SER	0	-0.030	0.011	17.156	0.013	0.013	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.763	-0.858	18.307	0.037	0.037	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.056	-0.027	19.462	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	ALA	0	-0.001	0.011	19.085	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.007	0.005	19.973	0.016	0.016	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.019	-0.019	20.549	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.070	0.045	22.002	0.008	0.008	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.056	0.017	23.435	0.013	0.013	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.065	-0.036	23.097	0.012	0.012	0.000	0.000	0.000	0.000
133	A	139	ALA	0	-0.029	-0.001	22.568	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.862	0.917	23.081	0.206	0.206	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.066	0.031	21.252	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.013	-0.009	23.903	0.012	0.012	0.000	0.000	0.000	0.000
137	A	143	MET	0	-0.012	0.006	24.349	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	PRO	0	0.028	0.022	25.044	0.009	0.009	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.840	-0.903	23.525	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.050	0.018	27.480	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.091	-0.058	30.049	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.050	-0.028	26.528	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.019	-0.006	30.486	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.041	-0.011	25.397	0.010	0.010	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.032	0.009	27.879	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.016	0.015	24.975	0.005	0.005	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.033	-0.039	24.722	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.017	-0.009	20.114	0.026	0.026	0.000	0.000	0.000	0.000
149	A	155	ILE	0	0.003	0.014	19.084	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.040	0.009	22.192	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.029	-0.010	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	158	PHE	0	0.104	0.047	20.310	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.017	0.003	23.501	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.084	-0.052	25.471	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.948	-0.958	25.162	0.060	0.060	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.753	0.909	21.324	0.050	0.050	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.021	-0.023	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.044	0.033	29.149	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.001	-0.018	31.711	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.031	-0.034	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	167	GLN	0	0.059	0.021	32.265	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.048	0.036	29.841	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.931	0.971	31.195	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.881	0.941	33.790	0.061	0.061	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.012	-0.002	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.022	0.007	29.483	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.040	-0.033	30.629	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.048	-0.018	34.038	0.001	0.001	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.005	0.027	30.648	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.056	-0.019	31.174	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.944	0.955	25.899	0.154	0.154	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.024	-0.011	27.825	0.003	0.003	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.879	-0.942	27.468	-0.141	-0.141	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.076	0.033	26.365	0.009	0.009	0.000	0.000	0.000	0.000
175	A	181	THR	0	0.037	0.015	27.430	0.005	0.005	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.885	-0.953	30.789	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.028	-0.006	25.848	0.010	0.010	0.000	0.000	0.000	0.000
178	A	184	CYS	0	-0.030	0.009	27.764	0.009	0.009	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.920	0.963	28.741	0.077	0.077	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.084	-0.052	29.619	0.009	0.009	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.067	0.053	28.207	0.009	0.009	0.000	0.000	0.000	0.000
182	A	188	ILE	0	-0.045	-0.016	23.037	0.004	0.004	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.046	-0.029	22.170	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	190	HIS	0	0.069	0.032	22.830	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.002	-0.009	25.154	0.005	0.005	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.023	-0.017	25.227	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.038	0.029	24.839	0.010	0.010	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.991	-1.004	26.852	-0.148	-0.148	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.058	-0.043	27.517	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.886	-0.963	21.270	-0.388	-0.388	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.930	-0.960	23.675	-0.233	-0.233	0.000	0.000	0.000	0.000
192	A	198	GLN	0	0.068	0.041	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.009	-0.006	20.036	0.014	0.014	0.000	0.000	0.000	0.000
194	A	200	SER	0	0.024	0.028	21.473	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.908	-0.935	22.542	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.075	-0.041	24.111	0.013	0.013	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.006	0.001	16.676	0.013	0.013	0.000	0.000	0.000	0.000
198	A	204	ASN	0	0.013	0.001	20.923	0.002	0.002	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.018	-0.018	22.520	0.022	0.022	0.000	0.000	0.000	0.000
200	A	206	ALA	0	-0.015	0.006	21.284	0.021	0.021	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.017	-0.010	17.094	0.022	0.022	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.857	-0.905	20.860	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.916	0.947	24.295	0.070	0.070	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.021	0.015	18.764	0.017	0.017	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.767	0.865	22.122	0.087	0.087	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.022	-0.023	23.298	0.017	0.017	0.000	0.000	0.000	0.000
207	A	213	CYS	0	-0.054	-0.007	24.278	0.009	0.009	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.013	0.012	24.378	0.001	0.001	0.000	0.000	0.000	0.000
209	A	215	PRO	0	0.006	-0.005	21.072	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	ASP	-1	-0.907	-0.954	22.679	0.150	0.150	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.012	-0.004	24.609	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	THR	0	-0.073	-0.020	21.855	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	219	ALA	0	0.028	0.012	21.163	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.888	-0.953	22.643	0.141	0.141	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.082	-0.067	26.091	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.828	0.907	17.922	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.037	0.013	23.935	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.056	-0.028	24.985	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.038	-0.027	25.504	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	226	HIS	0	-0.008	0.005	21.136	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.818	0.896	26.409	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.026	-0.007	29.569	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	229	GLY	0	-0.052	-0.025	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	230	HIS	0	-0.054	-0.020	28.370	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.833	-0.892	32.512	0.097	0.097	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.032	-0.016	35.518	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	233	MET	0	0.041	0.012	35.752	0.003	0.003	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.017	-0.012	38.414	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	GLY	0	0.057	0.039	38.907	0.001	0.001	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.043	0.025	31.988	0.003	0.003	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.041	-0.031	35.391	0.001	0.001	0.000	0.000	0.000	0.000
232	A	238	ASP	-1	-0.913	-0.938	37.644	0.059	0.059	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.862	-0.952	33.686	0.104	0.104	0.000	0.000	0.000	0.000
234	A	240	ALA	0	-0.040	-0.022	33.457	0.003	0.003	0.000	0.000	0.000	0.000
235	A	241	ALA	0	-0.034	-0.024	34.504	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.954	-0.969	35.663	0.086	0.086	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.928	0.969	29.193	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.008	0.008	33.041	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	245	ALA	0	-0.034	-0.025	34.984	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.029	-0.018	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.053	0.022	31.360	0.001	0.001	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.078	-0.034	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	ARG	1	0.888	0.939	35.988	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.046	0.048	32.517	0.003	0.003	0.000	0.000	0.000	0.000
245	A	251	PRO	0	-0.010	-0.016	29.602	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.754	-0.885	25.807	0.076	0.076	0.000	0.000	0.000	0.000
247	A	253	GLY	0	0.071	0.040	30.459	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.011	0.011	33.544	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	255	GLU	-1	-0.816	-0.888	30.813	0.023	0.023	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.015	-0.003	33.339	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.082	-0.059	33.912	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	258	MET	0	-0.033	-0.030	36.824	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.015	0.016	34.299	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.014	0.013	36.331	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	261	MET	0	-0.082	-0.040	38.346	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	262	GLN	0	-0.034	-0.030	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	263	LYS	1	0.868	0.942	39.144	0.004	0.004	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.874	0.968	33.582	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.849	-0.938	30.591	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.011	0.006	29.592	0.003	0.003	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.965	0.984	27.506	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	268	TRP	0	-0.057	-0.041	24.633	0.002	0.002	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.002	0.009	24.548	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.908	-0.937	26.687	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.038	-0.013	23.827	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:CYS)