FMO DATABASE

FMODB ID: ZYZVN

Calculation Name: 3CW2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: C

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

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	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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3285388.271047
FMO2-HF: Nuclear repulsion	3181242.15573
FMO2-HF: Total energy	-104146.115317
FMO2-MP2: Total energy	-104457.716072

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-33.52	-26.226	15.976	-10.472	-12.799	-0.073

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : 0.002

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	C	3	TYR	0	-0.069	-0.046	2.700	0.914	6.681	2.079	-2.874	-4.972	0.002
4	C	4	SER	0	0.026	0.010	4.921	-0.162	-0.140	-0.001	-0.004	-0.017	0.000
5	C	5	ARG	1	0.898	0.957	8.634	0.470	0.470	0.000	0.000	0.000	0.000
6	C	6	SER	0	0.008	0.001	11.844	0.051	0.051	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.872	0.925	10.487	-0.221	-0.221	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.003	-0.006	12.364	0.150	0.150	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.002	0.010	13.187	-0.080	-0.080	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.010	0.016	15.636	-0.037	-0.037	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.886	-0.950	18.791	0.289	0.289	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.015	-0.005	21.177	-0.035	-0.035	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.826	-0.917	14.831	0.295	0.295	0.000	0.000	0.000	0.000
14	C	14	ILE	0	-0.068	-0.036	16.866	0.044	0.044	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.027	-0.010	11.914	-0.036	-0.036	0.000	0.000	0.000	0.000
16	C	16	ILE	0	-0.022	-0.022	9.215	-0.112	-0.112	0.000	0.000	0.000	0.000
17	C	17	ALA	0	-0.009	0.004	9.411	0.235	0.235	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.026	-0.018	8.410	-0.226	-0.226	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.047	-0.027	10.720	0.091	0.091	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.924	0.962	7.064	-2.158	-2.158	0.000	0.000	0.000	0.000
21	C	21	GLN	0	0.075	0.042	13.290	-0.115	-0.115	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.063	-0.034	16.947	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	23	PHE	0	-0.010	-0.010	18.699	-0.043	-0.043	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.886	-0.934	22.272	0.337	0.337	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.009	-0.010	22.836	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.047	-0.028	23.214	0.021	0.021	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.014	-0.002	18.744	0.012	0.012	0.000	0.000	0.000	0.000
28	C	28	TYR	0	0.044	0.028	15.672	0.016	0.016	0.000	0.000	0.000	0.000
29	C	29	VAL	0	-0.003	0.002	12.349	0.040	0.040	0.000	0.000	0.000	0.000
30	C	30	SER	0	0.020	0.009	8.762	0.043	0.043	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.029	0.007	8.885	0.107	0.107	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.789	-0.879	4.491	2.449	2.568	-0.001	-0.007	-0.110	0.000
33	C	33	GLU	-1	-0.753	-0.879	4.061	0.778	0.944	0.000	-0.047	-0.120	0.000
34	C	34	TYR	0	-0.045	-0.036	6.597	-0.584	-0.584	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.045	0.042	3.184	-1.298	-0.910	1.043	-0.655	-0.777	0.003
36	C	36	GLY	0	-0.033	-0.012	3.603	1.865	2.250	0.677	0.166	-1.229	-0.006
37	C	37	LEU	0	-0.031	-0.009	6.185	-0.890	-0.876	-0.001	-0.002	-0.011	0.000
38	C	38	GLN	0	-0.005	-0.010	9.282	-0.161	-0.161	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.016	-0.007	11.837	-0.146	-0.146	0.000	0.000	0.000	0.000
40	C	40	PHE	0	-0.030	-0.025	14.461	-0.031	-0.031	0.000	0.000	0.000	0.000
41	C	41	LEU	0	0.022	0.021	17.627	-0.030	-0.030	0.000	0.000	0.000	0.000
42	C	42	PRO	0	0.039	0.033	19.814	-0.019	-0.019	0.000	0.000	0.000	0.000
43	C	43	TRP	0	0.119	0.028	23.581	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.053	-0.013	25.579	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-0.875	-0.920	23.653	0.257	0.257	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.024	0.017	23.075	0.029	0.029	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.022	-0.003	25.212	-0.023	-0.023	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.057	0.024	27.906	-0.014	-0.014	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.955	0.974	31.579	-0.149	-0.149	0.000	0.000	0.000	0.000
50	C	50	TRP	0	0.011	-0.003	32.510	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.012	-0.003	33.536	0.004	0.004	0.000	0.000	0.000	0.000
52	C	52	LYS	1	0.961	1.003	28.846	-0.243	-0.243	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.022	-0.009	28.871	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	ILE	0	0.023	0.003	22.853	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	ARG	1	1.017	1.010	23.583	-0.227	-0.227	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.858	-0.915	23.749	0.328	0.328	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.053	-0.015	22.764	0.014	0.014	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.050	-0.022	18.510	0.021	0.021	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.903	0.946	19.066	-0.369	-0.369	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.807	-0.924	13.774	0.937	0.937	0.000	0.000	0.000	0.000
61	C	61	ASN	0	-0.042	-0.026	10.905	0.160	0.160	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.902	0.969	13.093	-0.458	-0.458	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.846	0.905	5.643	-2.344	-2.344	0.000	0.000	0.000	0.000
64	C	64	VAL	0	-0.070	-0.036	12.510	-0.176	-0.176	0.000	0.000	0.000	0.000
65	C	65	ILE	0	-0.003	0.001	13.565	0.081	0.081	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.010	-0.001	14.494	-0.049	-0.049	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.862	0.923	17.159	-0.249	-0.249	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.044	0.029	15.938	0.010	0.010	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.032	-0.021	18.655	-0.054	-0.054	0.000	0.000	0.000	0.000
70	C	70	ARG	1	0.859	0.915	20.859	-0.355	-0.355	0.000	0.000	0.000	0.000
71	C	71	VAL	0	0.015	0.019	18.470	0.054	0.054	0.000	0.000	0.000	0.000
72	C	72	ASP	-1	-0.786	-0.876	20.465	0.314	0.314	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.892	0.936	19.664	-0.249	-0.249	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.886	0.952	20.736	-0.309	-0.309	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.869	0.928	18.731	-0.378	-0.378	0.000	0.000	0.000	0.000
76	C	76	GLY	0	0.078	0.016	16.748	0.070	0.070	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.086	-0.027	17.421	-0.032	-0.032	0.000	0.000	0.000	0.000
78	C	78	VAL	0	0.058	0.022	15.133	-0.032	-0.032	0.000	0.000	0.000	0.000
79	C	79	ASP	-1	-0.803	-0.897	17.312	0.472	0.472	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.052	-0.021	15.749	-0.021	-0.021	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.000	-0.030	19.214	-0.014	-0.014	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.045	0.003	19.058	0.029	0.029	0.000	0.000	0.000	0.000
83	C	83	LYS	1	0.825	0.886	21.458	-0.250	-0.250	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.834	0.933	24.693	-0.283	-0.283	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.012	0.020	20.067	-0.012	-0.012	0.000	0.000	0.000	0.000
86	C	86	THR	0	-0.006	-0.042	23.289	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.767	-0.870	23.439	0.223	0.223	0.000	0.000	0.000	0.000
88	C	88	ASP	-1	-0.833	-0.924	24.954	0.079	0.079	0.000	0.000	0.000	0.000
89	C	89	GLU	-1	-0.786	-0.899	20.703	0.151	0.151	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.874	0.942	19.625	-0.213	-0.213	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.877	0.927	19.233	-0.102	-0.102	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.948	1.006	18.852	-0.108	-0.108	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.846	0.919	12.062	-0.345	-0.345	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.003	0.000	14.579	-0.032	-0.032	0.000	0.000	0.000	0.000
95	C	95	LEU	0	0.000	-0.003	14.962	-0.023	-0.023	0.000	0.000	0.000	0.000
96	C	96	GLN	0	-0.010	-0.014	13.828	0.024	0.024	0.000	0.000	0.000	0.000
97	C	97	TRP	0	0.061	0.029	5.677	-0.171	-0.171	0.000	0.000	0.000	0.000
98	C	98	LYS	1	0.896	0.954	10.585	-0.139	-0.139	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.936	0.969	12.078	0.165	0.165	0.000	0.000	0.000	0.000
100	C	100	ILE	0	0.041	0.030	7.412	-0.150	-0.150	0.000	0.000	0.000	0.000
101	C	101	GLN	0	0.002	0.002	7.158	-0.224	-0.224	0.000	0.000	0.000	0.000
102	C	102	ARG	1	0.845	0.920	7.932	0.179	0.179	0.000	0.000	0.000	0.000
103	C	103	LEU	0	-0.001	-0.001	9.110	-0.084	-0.084	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.814	-0.902	2.802	-10.353	-8.647	0.204	-1.041	-0.869	-0.011
105	C	105	LYS	1	0.786	0.884	4.458	2.056	2.123	-0.001	-0.002	-0.064	0.000
106	C	106	ILE	0	0.015	0.001	7.409	0.012	0.012	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.003	0.003	7.133	0.241	0.241	0.000	0.000	0.000	0.000
108	C	108	GLU	-1	-0.809	-0.883	3.460	-4.485	-3.873	0.011	-0.235	-0.388	-0.002
109	C	109	LEU	0	-0.080	-0.030	7.109	0.523	0.523	0.000	0.000	0.000	0.000
110	C	110	VAL	0	-0.020	-0.008	10.662	0.157	0.157	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.057	-0.060	8.551	0.027	0.027	0.000	0.000	0.000	0.000
112	C	112	GLN	0	0.010	0.003	9.250	-0.063	-0.063	0.000	0.000	0.000	0.000
113	C	113	LYS	1	0.816	0.917	11.209	1.187	1.187	0.000	0.000	0.000	0.000
114	C	114	LEU	0	-0.003	0.012	14.672	0.137	0.137	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.956	0.984	14.649	0.467	0.467	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.044	-0.021	11.762	0.054	0.054	0.000	0.000	0.000	0.000
117	C	117	SER	0	0.076	0.037	8.486	-0.196	-0.196	0.000	0.000	0.000	0.000
118	C	118	GLU	-1	-0.758	-0.866	1.830	-22.018	-24.103	11.967	-5.743	-4.139	-0.059
119	C	119	LYS	1	0.824	0.910	6.123	0.795	0.795	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.870	-0.952	7.633	-0.838	-0.838	0.000	0.000	0.000	0.000
121	C	121	ALA	0	0.007	-0.007	8.296	0.220	0.220	0.000	0.000	0.000	0.000
122	C	122	TRP	0	0.030	-0.008	4.604	1.658	1.791	-0.001	-0.028	-0.103	0.000
123	C	123	GLU	-1	-0.834	-0.900	9.358	-0.082	-0.082	0.000	0.000	0.000	0.000
124	C	124	GLN	0	-0.039	-0.021	11.551	0.253	0.253	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.004	0.013	12.548	0.129	0.129	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.016	0.004	10.713	0.151	0.151	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.050	-0.045	7.559	0.168	0.168	0.000	0.000	0.000	0.000
128	C	128	LYS	1	0.884	0.935	13.805	0.581	0.581	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.021	0.014	15.596	0.062	0.062	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.867	-0.931	13.786	-0.306	-0.306	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.147	-0.054	17.001	0.081	0.081	0.000	0.000	0.000	0.000
132	C	132	LYN	0	0.065	0.056	19.978	0.007	0.007	0.000	0.000	0.000	0.000
133	C	133	TYR	0	-0.037	-0.028	21.099	0.039	0.039	0.000	0.000	0.000	0.000
134	C	134	GLY	0	0.034	0.031	20.470	-0.013	-0.013	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.826	-0.914	15.509	-0.292	-0.292	0.000	0.000	0.000	0.000
136	C	136	PRO	0	0.075	0.019	13.508	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	137	ILE	0	-0.054	-0.028	12.508	0.002	0.002	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.041	-0.025	14.884	0.032	0.032	0.000	0.000	0.000	0.000
139	C	139	ALA	0	0.006	0.018	18.215	0.028	0.028	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.006	-0.007	13.837	-0.006	-0.006	0.000	0.000	0.000	0.000
141	C	141	GLU	-1	-0.813	-0.891	17.175	-0.477	-0.477	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.955	0.981	19.934	0.320	0.320	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.009	-0.007	20.354	0.025	0.025	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.051	-0.020	19.625	0.019	0.019	0.000	0.000	0.000	0.000
145	C	145	LYS	1	0.790	0.894	22.494	0.257	0.257	0.000	0.000	0.000	0.000
146	C	146	GLU	-1	-0.930	-0.945	25.504	-0.213	-0.213	0.000	0.000	0.000	0.000
147	C	147	GLY	0	-0.015	-0.014	25.450	0.020	0.020	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.862	-0.925	23.938	-0.401	-0.401	0.000	0.000	0.000	0.000
149	C	149	LYS	1	0.818	0.888	24.870	0.236	0.236	0.000	0.000	0.000	0.000
150	C	150	ILE	0	0.040	0.019	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	151	LEU	0	0.034	0.005	17.988	-0.012	-0.012	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.006	0.004	21.696	-0.017	-0.017	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.825	-0.884	24.437	-0.242	-0.242	0.000	0.000	0.000	0.000
154	C	154	ALA	0	-0.016	-0.011	20.382	0.014	0.014	0.000	0.000	0.000	0.000
155	C	155	GLY	0	0.020	0.006	21.528	0.008	0.008	0.000	0.000	0.000	0.000
156	C	156	VAL	0	-0.047	-0.016	17.982	-0.013	-0.013	0.000	0.000	0.000	0.000
157	C	157	PRO	0	-0.017	0.001	18.444	0.049	0.049	0.000	0.000	0.000	0.000
158	C	158	GLU	-1	-0.886	-0.945	21.135	-0.382	-0.382	0.000	0.000	0.000	0.000
159	C	159	ILE	0	0.000	0.009	21.964	-0.047	-0.047	0.000	0.000	0.000	0.000
160	C	160	TRP	0	-0.019	-0.032	13.251	-0.062	-0.062	0.000	0.000	0.000	0.000
161	C	161	VAL	0	0.008	0.009	17.944	-0.082	-0.082	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.876	0.914	19.067	0.345	0.345	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.069	0.039	17.040	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	164	LEU	0	0.005	0.004	13.272	-0.048	-0.048	0.000	0.000	0.000	0.000
165	C	165	LEU	0	0.005	-0.007	16.334	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.934	-0.953	19.327	-0.472	-0.472	0.000	0.000	0.000	0.000
167	C	167	GLU	-1	-0.842	-0.908	13.630	-0.783	-0.783	0.000	0.000	0.000	0.000
168	C	168	ALA	0	-0.037	-0.025	15.640	-0.008	-0.008	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.040	-0.044	16.544	0.057	0.057	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.837	0.917	16.037	0.676	0.676	0.000	0.000	0.000	0.000
171	C	171	HIS	0	0.055	0.028	15.112	0.024	0.024	0.000	0.000	0.000	0.000
172	C	172	ALA	0	-0.027	-0.017	17.300	0.053	0.053	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.793	-0.887	20.061	-0.209	-0.209	0.000	0.000	0.000	0.000
174	C	174	GLU	-1	-0.863	-0.928	17.455	-0.457	-0.457	0.000	0.000	0.000	0.000
175	C	175	ARG	1	0.697	0.834	17.029	0.459	0.459	0.000	0.000	0.000	0.000
176	C	176	LYS	1	0.800	0.894	21.724	0.243	0.243	0.000	0.000	0.000	0.000
177	C	177	VAL	0	0.004	-0.005	25.260	0.020	0.020	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.841	0.898	28.102	0.106	0.106	0.000	0.000	0.000	0.000
179	C	179	MET	0	-0.014	0.010	31.475	0.012	0.012	0.000	0.000	0.000	0.000
180	C	180	SER	0	-0.027	-0.021	33.867	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.038	0.035	37.395	0.006	0.006	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.056	-0.052	40.546	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.038	0.035	44.150	0.005	0.005	0.000	0.000	0.000	0.000
184	C	184	THR	0	-0.063	-0.042	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.011	0.015	48.643	0.002	0.002	0.000	0.000	0.000	0.000
186	C	186	ARG	1	0.900	0.946	51.597	0.039	0.039	0.000	0.000	0.000	0.000
187	C	187	THR	0	-0.008	0.004	54.420	0.002	0.002	0.000	0.000	0.000	0.000
188	C	188	ASN	0	-0.060	-0.034	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	189	GLU	-1	-0.804	-0.911	57.677	-0.041	-0.041	0.000	0.000	0.000	0.000
190	C	190	PRO	0	-0.004	0.003	60.320	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	191	LEU	0	0.022	0.008	57.203	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	GLY	0	0.042	0.035	56.330	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	193	VAL	0	0.015	-0.012	51.959	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	GLU	-1	-0.796	-0.890	51.957	-0.073	-0.073	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.878	0.934	51.859	0.052	0.052	0.000	0.000	0.000	0.000
196	C	196	ILE	0	-0.040	-0.019	49.242	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	197	LYS	1	0.788	0.872	47.595	0.071	0.071	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.836	-0.884	46.820	-0.064	-0.064	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.037	0.002	47.283	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.056	-0.033	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.019	-0.021	42.676	-0.006	-0.006	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.851	0.922	42.418	0.070	0.070	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.055	-0.025	42.537	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	LEU	0	-0.023	-0.034	37.640	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.852	-0.902	37.732	-0.090	-0.090	0.000	0.000	0.000	0.000
206	C	206	ASN	0	-0.033	-0.018	35.658	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	207	ILE	0	0.026	0.015	33.884	0.005	0.005	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.887	-0.968	30.131	-0.182	-0.182	0.000	0.000	0.000	0.000
209	C	209	GLN	0	-0.089	-0.027	29.454	-0.016	-0.016	0.000	0.000	0.000	0.000
210	C	210	ASP	-1	-0.888	-0.925	29.750	-0.103	-0.103	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.047	-0.028	29.343	0.002	0.002	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.886	-0.933	23.629	-0.260	-0.260	0.000	0.000	0.000	0.000
213	C	213	SER	0	-0.044	-0.045	23.806	0.005	0.005	0.000	0.000	0.000	0.000
214	C	214	LEU	0	-0.042	-0.018	24.804	-0.018	-0.018	0.000	0.000	0.000	0.000
215	C	215	LEU	0	0.030	0.027	23.586	-0.014	-0.014	0.000	0.000	0.000	0.000
216	C	216	ASN	0	0.013	-0.006	27.702	0.016	0.016	0.000	0.000	0.000	0.000
217	C	217	ILE	0	0.033	0.025	31.418	0.006	0.006	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.883	0.942	33.766	0.156	0.156	0.000	0.000	0.000	0.000
219	C	219	ILE	0	0.015	0.009	37.943	0.004	0.004	0.000	0.000	0.000	0.000
220	C	220	TYR	0	-0.025	-0.011	38.774	0.004	0.004	0.000	0.000	0.000	0.000
221	C	221	THR	0	0.045	0.008	43.324	0.004	0.004	0.000	0.000	0.000	0.000
222	C	222	ILE	0	-0.049	-0.023	45.414	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	223	GLY	0	-0.015	-0.007	47.259	0.001	0.001	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.041	0.015	50.988	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	PRO	0	0.027	0.013	53.231	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	226	ARG	1	0.931	0.968	49.124	0.049	0.049	0.000	0.000	0.000	0.000
227	C	227	TYR	0	0.015	0.003	45.918	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	228	ARG	1	0.847	0.930	38.687	0.087	0.087	0.000	0.000	0.000	0.000
229	C	229	VAL	0	0.044	0.032	38.169	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	230	ASP	-1	-0.771	-0.863	35.534	-0.102	-0.102	0.000	0.000	0.000	0.000
231	C	231	VAL	0	0.067	0.035	31.168	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	232	VAL	0	0.001	-0.004	28.066	0.006	0.006	0.000	0.000	0.000	0.000
233	C	233	GLY	0	0.092	0.040	26.378	-0.012	-0.012	0.000	0.000	0.000	0.000
234	C	234	THR	0	-0.052	0.013	21.306	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	ASN	0	0.021	-0.013	22.226	0.011	0.011	0.000	0.000	0.000	0.000
236	C	236	PRO	0	0.018	0.019	24.293	0.007	0.007	0.000	0.000	0.000	0.000
237	C	237	LYS	1	0.856	0.919	26.904	0.050	0.050	0.000	0.000	0.000	0.000
238	C	238	GLU	-1	-0.830	-0.924	25.582	-0.118	-0.118	0.000	0.000	0.000	0.000
239	C	239	ALA	0	0.007	0.021	28.682	0.002	0.002	0.000	0.000	0.000	0.000
240	C	240	SER	0	-0.048	-0.038	30.580	0.008	0.008	0.000	0.000	0.000	0.000
241	C	241	GLU	-1	-0.831	-0.897	31.296	-0.051	-0.051	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.079	0.039	32.099	0.005	0.005	0.000	0.000	0.000	0.000
243	C	243	LEU	0	-0.061	-0.030	33.999	0.004	0.004	0.000	0.000	0.000	0.000
244	C	244	ASN	0	-0.061	-0.054	36.254	0.006	0.006	0.000	0.000	0.000	0.000
245	C	245	GLN	0	0.056	0.052	36.750	0.007	0.007	0.000	0.000	0.000	0.000
246	C	246	ILE	0	0.011	0.009	35.849	0.002	0.002	0.000	0.000	0.000	0.000
247	C	247	ILE	0	-0.015	-0.021	39.672	0.004	0.004	0.000	0.000	0.000	0.000
248	C	248	SER	0	0.005	0.000	41.769	0.003	0.003	0.000	0.000	0.000	0.000
249	C	249	ASN	0	0.000	-0.002	40.606	0.008	0.008	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.023	-0.001	42.901	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.019	-0.006	45.750	0.003	0.003	0.000	0.000	0.000	0.000
252	C	252	LYS	1	0.755	0.868	46.655	0.049	0.049	0.000	0.000	0.000	0.000
253	C	253	ILE	0	0.035	0.005	45.839	0.002	0.002	0.000	0.000	0.000	0.000
254	C	254	GLY	0	0.030	0.030	48.995	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	LYS	1	0.851	0.907	51.051	0.038	0.038	0.000	0.000	0.000	0.000
256	C	256	GLU	-1	-0.814	-0.874	50.286	-0.043	-0.043	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.849	-0.912	52.314	-0.049	-0.049	0.000	0.000	0.000	0.000
258	C	258	ASN	0	-0.082	-0.023	55.018	0.001	0.001	0.000	0.000	0.000	0.000
259	C	259	VAL	0	-0.020	-0.022	51.547	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.906	-0.954	52.969	-0.040	-0.040	0.000	0.000	0.000	0.000
261	C	261	ILE	0	0.026	0.011	46.603	-0.002	-0.002	0.000	0.000	0.000	0.000
262	C	262	SER	0	-0.004	0.002	49.942	0.003	0.003	0.000	0.000	0.000	0.000
263	C	263	VAL	0	0.009	-0.002	44.642	-0.002	-0.002	0.000	0.000	0.000	0.000
264	C	264	VAL	0	-0.046	-0.039	47.232	0.004	0.004	0.000	0.000	0.000	0.000
265	C	265	LYS	1	0.949	0.989	47.366	0.032	0.032	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.996	1.004	46.212	0.043	0.043	0.000	0.000	0.000	0.000

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