FMO DATABASE

FMODB ID: K9YY3

Calculation Name: 1JJO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JJO

Chain ID: C

ChEMBL ID:

UniProt ID: O35684

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2875759.162807
FMO2-HF: Nuclear repulsion	2778067.588852
FMO2-HF: Total energy	-97691.573954
FMO2-MP2: Total energy	-97975.555341

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:107:GLU)

Summations of interaction energy for fragment #1(C:107:GLU)

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.
209.233	216.27	13.654	-8.418	-12.273	-0.051

Interaction energy analysis for fragmet #1(C:107:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.963

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	109	GLN	0	-0.046	-0.037	2.091	-9.385	-7.405	4.504	-2.905	-3.578	-0.010
4	C	110	TYR	0	-0.001	0.005	1.981	-8.800	-7.399	3.838	-1.883	-3.356	-0.013
5	C	111	VAL	0	-0.049	-0.025	5.711	2.691	2.691	0.000	0.000	0.000	0.000
6	C	112	MET	0	0.035	0.015	4.586	-4.823	-4.691	-0.001	-0.003	-0.127	0.000
7	C	113	LYS	1	0.919	0.960	6.452	-35.306	-35.306	0.000	0.000	0.000	0.000
8	C	114	LEU	0	0.066	0.047	8.546	-2.114	-2.114	0.000	0.000	0.000	0.000
9	C	115	ALA	0	0.001	-0.008	10.150	0.022	0.022	0.000	0.000	0.000	0.000
10	C	116	ASN	0	0.030	0.027	13.318	-0.057	-0.057	0.000	0.000	0.000	0.000
11	C	117	SER	0	-0.047	-0.021	16.496	-0.308	-0.308	0.000	0.000	0.000	0.000
12	C	118	LEU	0	-0.041	-0.022	20.023	-0.075	-0.075	0.000	0.000	0.000	0.000
13	C	119	PHE	0	0.020	0.027	22.871	-0.251	-0.251	0.000	0.000	0.000	0.000
14	C	120	VAL	0	-0.017	-0.036	26.881	-0.107	-0.107	0.000	0.000	0.000	0.000
15	C	121	GLN	0	0.070	0.045	30.134	0.169	0.169	0.000	0.000	0.000	0.000
16	C	122	ASN	0	0.006	-0.013	33.399	0.104	0.104	0.000	0.000	0.000	0.000
17	C	123	GLY	0	-0.034	-0.014	34.581	0.006	0.006	0.000	0.000	0.000	0.000
18	C	124	PHE	0	-0.038	-0.008	32.455	-0.153	-0.153	0.000	0.000	0.000	0.000
19	C	125	HIS	0	0.003	0.010	33.811	0.181	0.181	0.000	0.000	0.000	0.000
20	C	126	VAL	0	0.009	-0.008	29.375	-0.106	-0.106	0.000	0.000	0.000	0.000
21	C	127	ASN	0	-0.019	-0.027	28.922	-0.166	-0.166	0.000	0.000	0.000	0.000
22	C	128	GLU	-1	-0.802	-0.899	28.864	11.631	11.631	0.000	0.000	0.000	0.000
23	C	129	GLU	-1	-0.886	-0.928	27.728	10.863	10.863	0.000	0.000	0.000	0.000
24	C	130	PHE	0	-0.077	-0.064	24.288	0.110	0.110	0.000	0.000	0.000	0.000
25	C	131	LEU	0	0.062	0.030	24.135	0.634	0.634	0.000	0.000	0.000	0.000
26	C	132	GLN	0	-0.037	-0.048	22.690	0.702	0.702	0.000	0.000	0.000	0.000
27	C	133	MET	0	0.006	0.034	21.008	0.860	0.860	0.000	0.000	0.000	0.000
28	C	134	LEU	0	0.004	0.002	19.831	0.967	0.967	0.000	0.000	0.000	0.000
29	C	135	LYS	1	0.911	0.958	18.241	-12.189	-12.189	0.000	0.000	0.000	0.000
30	C	136	MET	0	-0.062	-0.015	17.360	0.597	0.597	0.000	0.000	0.000	0.000
31	C	137	TYR	0	-0.042	-0.016	15.486	1.131	1.131	0.000	0.000	0.000	0.000
32	C	138	PHE	0	-0.019	-0.018	14.237	1.289	1.289	0.000	0.000	0.000	0.000
33	C	139	ASN	0	-0.014	-0.012	13.032	1.620	1.620	0.000	0.000	0.000	0.000
34	C	140	ALA	0	-0.046	-0.003	15.291	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	141	GLU	-1	-0.806	-0.902	18.034	16.219	16.219	0.000	0.000	0.000	0.000
36	C	142	VAL	0	-0.058	-0.048	20.410	-0.383	-0.383	0.000	0.000	0.000	0.000
37	C	143	ASN	0	-0.022	0.006	22.444	-0.514	-0.514	0.000	0.000	0.000	0.000
38	C	144	HIS	0	0.008	0.002	26.159	-0.206	-0.206	0.000	0.000	0.000	0.000
39	C	145	VAL	0	-0.011	-0.002	29.047	-0.023	-0.023	0.000	0.000	0.000	0.000
40	C	146	ASP	-1	-0.839	-0.951	31.764	8.311	8.311	0.000	0.000	0.000	0.000
41	C	147	PHE	0	-0.050	-0.031	29.223	-0.051	-0.051	0.000	0.000	0.000	0.000
42	C	148	SER	0	-0.042	-0.006	34.894	-0.150	-0.150	0.000	0.000	0.000	0.000
43	C	149	GLN	0	-0.010	0.009	36.636	-0.248	-0.248	0.000	0.000	0.000	0.000
44	C	150	ASN	0	0.048	0.007	36.053	0.253	0.253	0.000	0.000	0.000	0.000
45	C	151	VAL	0	0.028	-0.002	34.743	0.267	0.267	0.000	0.000	0.000	0.000
46	C	152	ALA	0	-0.014	-0.007	34.105	0.257	0.257	0.000	0.000	0.000	0.000
47	C	153	VAL	0	-0.010	0.046	30.274	0.313	0.313	0.000	0.000	0.000	0.000
48	C	154	ALA	0	0.071	0.042	29.943	0.414	0.414	0.000	0.000	0.000	0.000
49	C	155	ASN	0	-0.006	0.004	29.103	0.501	0.501	0.000	0.000	0.000	0.000
50	C	156	SER	0	-0.017	-0.040	28.328	0.368	0.368	0.000	0.000	0.000	0.000
51	C	157	ILE	0	0.044	0.017	24.563	0.418	0.418	0.000	0.000	0.000	0.000
52	C	158	ASN	0	0.022	0.009	24.382	0.867	0.867	0.000	0.000	0.000	0.000
53	C	159	LYS	1	0.937	0.977	24.410	-11.504	-11.504	0.000	0.000	0.000	0.000
54	C	160	TRP	0	-0.051	-0.020	17.596	0.285	0.285	0.000	0.000	0.000	0.000
55	C	161	VAL	0	0.073	0.023	19.837	0.841	0.841	0.000	0.000	0.000	0.000
56	C	162	GLU	-1	-1.005	-0.968	19.708	12.862	12.862	0.000	0.000	0.000	0.000
57	C	163	ASN	0	-0.101	-0.071	20.003	-0.165	-0.165	0.000	0.000	0.000	0.000
58	C	164	TYR	0	-0.095	-0.055	14.367	0.953	0.953	0.000	0.000	0.000	0.000
59	C	165	THR	0	-0.033	-0.037	14.805	1.142	1.142	0.000	0.000	0.000	0.000
60	C	166	ASN	0	-0.021	-0.009	15.711	-0.439	-0.439	0.000	0.000	0.000	0.000
61	C	167	SER	0	0.002	0.017	17.600	-0.609	-0.609	0.000	0.000	0.000	0.000
62	C	168	LEU	0	-0.038	-0.005	17.005	-0.774	-0.774	0.000	0.000	0.000	0.000
63	C	169	LEU	0	-0.062	-0.015	18.743	-0.492	-0.492	0.000	0.000	0.000	0.000
64	C	170	LYS	1	0.901	0.928	22.145	-12.388	-12.388	0.000	0.000	0.000	0.000
65	C	171	ASP	-1	-0.926	-0.953	25.175	10.687	10.687	0.000	0.000	0.000	0.000
66	C	172	LEU	0	-0.031	0.002	22.401	0.032	0.032	0.000	0.000	0.000	0.000
67	C	173	VAL	0	-0.006	0.003	25.701	-0.245	-0.245	0.000	0.000	0.000	0.000
68	C	174	SER	0	0.042	-0.002	28.294	-0.206	-0.206	0.000	0.000	0.000	0.000
69	C	175	PRO	0	-0.072	-0.041	31.999	-0.040	-0.040	0.000	0.000	0.000	0.000
70	C	176	GLU	-1	-0.912	-0.973	35.027	8.173	8.173	0.000	0.000	0.000	0.000
71	C	177	ASP	-1	-0.922	-0.975	31.318	10.256	10.256	0.000	0.000	0.000	0.000
72	C	178	PHE	0	-0.010	-0.001	29.975	0.126	0.126	0.000	0.000	0.000	0.000
73	C	179	ASP	-1	-0.840	-0.917	34.589	7.865	7.865	0.000	0.000	0.000	0.000
74	C	179	GLY	0	-0.028	-0.025	37.996	0.066	0.066	0.000	0.000	0.000	0.000
75	C	179	VAL	0	-0.105	-0.056	38.269	0.006	0.006	0.000	0.000	0.000	0.000
76	C	180	THR	0	0.024	0.023	32.318	0.199	0.199	0.000	0.000	0.000	0.000
77	C	181	ASN	0	-0.030	-0.006	33.722	-0.108	-0.108	0.000	0.000	0.000	0.000
78	C	182	LEU	0	-0.026	-0.018	28.172	0.173	0.173	0.000	0.000	0.000	0.000
79	C	183	ALA	0	0.061	0.010	27.248	-0.238	-0.238	0.000	0.000	0.000	0.000
80	C	184	LEU	0	-0.042	-0.011	22.465	0.272	0.272	0.000	0.000	0.000	0.000
81	C	185	ILE	0	0.032	0.032	20.109	-0.225	-0.225	0.000	0.000	0.000	0.000
82	C	186	ASN	0	-0.099	-0.060	14.133	0.745	0.745	0.000	0.000	0.000	0.000
83	C	187	ALA	0	0.057	0.046	15.778	-1.041	-1.041	0.000	0.000	0.000	0.000
84	C	188	VAL	0	-0.010	0.016	11.303	1.518	1.518	0.000	0.000	0.000	0.000
85	C	189	TYR	0	-0.010	-0.019	11.078	-1.435	-1.435	0.000	0.000	0.000	0.000
86	C	190	PHE	0	-0.050	-0.016	7.124	2.679	2.679	0.000	0.000	0.000	0.000
87	C	191	LYS	1	1.017	1.001	9.146	-22.377	-22.377	0.000	0.000	0.000	0.000
88	C	192	GLY	0	0.024	0.017	8.771	2.739	2.739	0.000	0.000	0.000	0.000
89	C	193	ASN	0	-0.015	-0.001	9.249	-1.867	-1.867	0.000	0.000	0.000	0.000
90	C	194	TRP	0	-0.002	0.002	10.435	1.403	1.403	0.000	0.000	0.000	0.000
91	C	195	LYS	1	0.845	0.920	9.364	-22.333	-22.333	0.000	0.000	0.000	0.000
92	C	196	SER	0	-0.078	-0.040	11.829	-0.767	-0.767	0.000	0.000	0.000	0.000
93	C	197	GLN	0	0.031	0.009	14.201	-0.844	-0.844	0.000	0.000	0.000	0.000
94	C	198	PHE	0	-0.009	0.008	17.101	-0.737	-0.737	0.000	0.000	0.000	0.000
95	C	199	ARG	1	0.930	0.967	20.723	-10.820	-10.820	0.000	0.000	0.000	0.000
96	C	200	PRO	0	0.064	0.040	22.768	-0.218	-0.218	0.000	0.000	0.000	0.000
97	C	201	GLU	-1	-0.946	-0.994	25.244	10.346	10.346	0.000	0.000	0.000	0.000
98	C	202	ASN	0	-0.118	-0.063	25.858	-0.658	-0.658	0.000	0.000	0.000	0.000
99	C	203	THR	0	-0.035	-0.055	25.628	-0.069	-0.069	0.000	0.000	0.000	0.000
100	C	204	ARG	1	0.870	0.943	28.163	-9.502	-9.502	0.000	0.000	0.000	0.000
101	C	205	THR	0	-0.038	-0.018	31.245	0.217	0.217	0.000	0.000	0.000	0.000
102	C	206	PHE	0	-0.038	-0.015	31.589	-0.139	-0.139	0.000	0.000	0.000	0.000
103	C	207	SER	0	0.022	-0.015	33.618	0.047	0.047	0.000	0.000	0.000	0.000
104	C	208	PHE	0	-0.032	0.003	28.233	0.000	0.000	0.000	0.000	0.000	0.000
105	C	209	THR	0	0.024	0.004	33.190	-0.229	-0.229	0.000	0.000	0.000	0.000
106	C	210	LYS	1	0.946	0.975	32.754	-8.737	-8.737	0.000	0.000	0.000	0.000
107	C	211	ASP	-1	-0.736	-0.867	33.408	9.154	9.154	0.000	0.000	0.000	0.000
108	C	212	ASP	-1	-1.057	-1.045	35.568	7.887	7.887	0.000	0.000	0.000	0.000
109	C	213	GLU	-1	-0.931	-0.935	38.058	7.088	7.088	0.000	0.000	0.000	0.000
110	C	214	SER	0	-0.070	-0.023	37.715	-0.211	-0.211	0.000	0.000	0.000	0.000
111	C	215	GLU	-1	-0.924	-0.977	37.578	7.737	7.737	0.000	0.000	0.000	0.000
112	C	216	VAL	0	-0.039	-0.016	32.936	-0.012	-0.012	0.000	0.000	0.000	0.000
113	C	217	GLN	0	-0.004	0.018	34.445	0.173	0.173	0.000	0.000	0.000	0.000
114	C	218	ILE	0	0.025	0.002	29.300	0.151	0.151	0.000	0.000	0.000	0.000
115	C	219	PRO	0	-0.032	-0.002	27.703	-0.193	-0.193	0.000	0.000	0.000	0.000
116	C	220	MET	0	0.028	0.008	27.477	0.461	0.461	0.000	0.000	0.000	0.000
117	C	221	MET	0	-0.038	0.012	20.244	-0.160	-0.160	0.000	0.000	0.000	0.000
118	C	222	TYR	0	-0.047	-0.073	25.023	0.023	0.023	0.000	0.000	0.000	0.000
119	C	223	GLN	0	-0.032	-0.030	18.759	0.256	0.256	0.000	0.000	0.000	0.000
120	C	224	GLN	0	0.001	0.006	23.942	0.166	0.166	0.000	0.000	0.000	0.000
121	C	225	GLY	0	0.021	0.006	20.152	0.061	0.061	0.000	0.000	0.000	0.000
122	C	226	GLU	-1	-0.969	-0.990	17.529	12.632	12.632	0.000	0.000	0.000	0.000
123	C	227	PHE	0	-0.027	-0.005	16.676	0.763	0.763	0.000	0.000	0.000	0.000
124	C	228	TYR	0	-0.011	0.001	12.916	-0.630	-0.630	0.000	0.000	0.000	0.000
125	C	229	TYR	0	-0.048	-0.042	18.532	0.039	0.039	0.000	0.000	0.000	0.000
126	C	230	GLY	0	0.035	0.008	22.104	0.024	0.024	0.000	0.000	0.000	0.000
127	C	231	GLU	-1	-0.890	-0.930	24.494	10.030	10.030	0.000	0.000	0.000	0.000
128	C	232	PHE	0	-0.030	-0.015	23.591	0.011	0.011	0.000	0.000	0.000	0.000
129	C	233	SER	0	-0.014	-0.015	29.263	-0.109	-0.109	0.000	0.000	0.000	0.000
130	C	234	ASP	-1	-0.864	-0.922	31.866	9.200	9.200	0.000	0.000	0.000	0.000
131	C	235	GLY	0	-0.039	-0.021	33.898	-0.224	-0.224	0.000	0.000	0.000	0.000
132	C	235	SER	0	-0.072	-0.035	36.913	-0.265	-0.265	0.000	0.000	0.000	0.000
133	C	235	ASN	0	0.018	-0.015	37.904	0.007	0.007	0.000	0.000	0.000	0.000
134	C	235	GLU	-1	-0.908	-0.954	39.221	7.000	7.000	0.000	0.000	0.000	0.000
135	C	235	ALA	0	-0.018	0.014	39.335	-0.033	-0.033	0.000	0.000	0.000	0.000
136	C	235	GLY	0	-0.050	-0.035	37.443	0.192	0.192	0.000	0.000	0.000	0.000
137	C	235	GLY	0	0.007	0.011	35.849	0.172	0.172	0.000	0.000	0.000	0.000
138	C	236	ILE	0	-0.054	-0.025	31.617	0.132	0.132	0.000	0.000	0.000	0.000
139	C	237	TYR	0	-0.031	0.009	26.064	0.072	0.072	0.000	0.000	0.000	0.000
140	C	238	GLN	0	-0.046	-0.042	26.201	0.031	0.031	0.000	0.000	0.000	0.000
141	C	239	VAL	0	0.050	0.019	21.045	0.165	0.165	0.000	0.000	0.000	0.000
142	C	240	LEU	0	-0.053	-0.023	19.240	-0.215	-0.215	0.000	0.000	0.000	0.000
143	C	241	GLU	-1	-0.859	-0.923	13.943	19.637	19.637	0.000	0.000	0.000	0.000
144	C	242	ILE	0	-0.063	-0.027	14.225	-0.240	-0.240	0.000	0.000	0.000	0.000
145	C	243	PRO	0	0.055	0.033	9.901	0.518	0.518	0.000	0.000	0.000	0.000
146	C	244	TYR	0	0.011	-0.018	7.789	-1.412	-1.412	0.000	0.000	0.000	0.000
147	C	245	GLU	-1	-0.939	-0.999	6.946	22.715	22.715	0.000	0.000	0.000	0.000
148	C	246	GLY	0	-0.018	-0.005	3.278	-0.086	0.054	0.026	-0.110	-0.057	0.000
149	C	246	ASP	-1	-0.900	-0.942	4.285	24.356	24.484	-0.001	-0.005	-0.122	0.000
150	C	247	GLU	-1	-0.941	-0.989	2.247	67.126	70.382	5.288	-3.512	-5.033	-0.028
151	C	248	ILE	0	-0.017	0.014	5.291	-1.570	-1.570	0.000	0.000	0.000	0.000
152	C	249	SER	0	0.013	-0.017	7.610	-1.537	-1.537	0.000	0.000	0.000	0.000
153	C	250	MET	0	-0.062	0.005	11.397	0.263	0.263	0.000	0.000	0.000	0.000
154	C	251	MET	0	0.000	-0.004	14.634	-0.599	-0.599	0.000	0.000	0.000	0.000
155	C	252	LEU	0	-0.053	-0.019	17.385	-0.330	-0.330	0.000	0.000	0.000	0.000
156	C	253	ALA	0	0.039	0.027	20.960	-0.117	-0.117	0.000	0.000	0.000	0.000
157	C	254	LEU	0	-0.019	-0.016	23.929	-0.136	-0.136	0.000	0.000	0.000	0.000
158	C	255	SER	0	0.022	0.007	26.929	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	256	ARG	1	0.957	0.973	30.685	-8.356	-8.356	0.000	0.000	0.000	0.000
160	C	257	GLN	0	0.083	0.027	33.853	0.103	0.103	0.000	0.000	0.000	0.000
161	C	258	GLU	-1	-0.974	-0.987	35.390	7.622	7.622	0.000	0.000	0.000	0.000
162	C	258	VAL	0	-0.108	-0.042	34.142	-0.187	-0.187	0.000	0.000	0.000	0.000
163	C	259	PRO	0	0.046	0.018	34.303	0.204	0.204	0.000	0.000	0.000	0.000
164	C	260	LEU	0	0.024	0.008	26.943	0.081	0.081	0.000	0.000	0.000	0.000
165	C	261	ALA	0	0.061	0.018	30.350	0.223	0.223	0.000	0.000	0.000	0.000
166	C	262	THR	0	-0.136	-0.069	32.814	-0.101	-0.101	0.000	0.000	0.000	0.000
167	C	263	LEU	0	0.014	0.001	27.189	-0.082	-0.082	0.000	0.000	0.000	0.000
168	C	264	GLU	-1	-0.907	-0.957	28.185	10.673	10.673	0.000	0.000	0.000	0.000
169	C	265	PRO	0	-0.056	-0.025	28.955	0.260	0.260	0.000	0.000	0.000	0.000
170	C	266	LEU	0	-0.027	-0.010	29.483	-0.049	-0.049	0.000	0.000	0.000	0.000
171	C	267	LEU	0	0.005	0.010	22.992	0.290	0.290	0.000	0.000	0.000	0.000
172	C	268	LYS	1	0.895	0.939	25.104	-11.181	-11.181	0.000	0.000	0.000	0.000
173	C	269	ALA	0	0.060	0.026	21.125	0.296	0.296	0.000	0.000	0.000	0.000
174	C	270	GLN	0	0.021	-0.010	21.207	-0.079	-0.079	0.000	0.000	0.000	0.000
175	C	271	LEU	0	-0.032	0.008	23.409	-0.222	-0.222	0.000	0.000	0.000	0.000
176	C	272	ILE	0	0.018	0.004	17.842	0.022	0.022	0.000	0.000	0.000	0.000
177	C	273	GLU	-1	-0.932	-0.962	16.890	18.030	18.030	0.000	0.000	0.000	0.000
178	C	274	GLU	-1	-0.915	-0.970	19.854	13.151	13.151	0.000	0.000	0.000	0.000
179	C	275	TRP	0	-0.008	-0.017	19.067	-0.449	-0.449	0.000	0.000	0.000	0.000
180	C	276	ALA	0	0.040	0.000	16.213	-0.267	-0.267	0.000	0.000	0.000	0.000
181	C	277	ASN	0	-0.040	0.010	18.118	0.881	0.881	0.000	0.000	0.000	0.000
182	C	278	SER	0	-0.101	-0.064	20.854	-0.837	-0.837	0.000	0.000	0.000	0.000
183	C	279	VAL	0	-0.048	0.004	18.016	-0.505	-0.505	0.000	0.000	0.000	0.000
184	C	280	LYS	1	0.977	1.002	19.550	-10.850	-10.850	0.000	0.000	0.000	0.000
185	C	281	LYS	1	0.945	0.978	14.734	-16.372	-16.372	0.000	0.000	0.000	0.000
186	C	282	GLN	0	-0.081	-0.043	19.860	-0.450	-0.450	0.000	0.000	0.000	0.000
187	C	283	LYS	1	0.941	0.968	21.427	-10.429	-10.429	0.000	0.000	0.000	0.000
188	C	284	VAL	0	0.010	0.017	21.989	-0.413	-0.413	0.000	0.000	0.000	0.000
189	C	285	GLU	-1	-0.857	-0.895	23.729	9.992	9.992	0.000	0.000	0.000	0.000
190	C	286	VAL	0	-0.018	0.006	21.192	-0.217	-0.217	0.000	0.000	0.000	0.000
191	C	287	TYR	0	0.012	-0.015	24.358	-0.255	-0.255	0.000	0.000	0.000	0.000
192	C	288	LEU	0	0.016	0.028	19.765	-0.085	-0.085	0.000	0.000	0.000	0.000
193	C	289	PRO	0	0.030	0.018	23.975	-0.206	-0.206	0.000	0.000	0.000	0.000
194	C	290	ARG	1	0.917	0.953	23.034	-10.905	-10.905	0.000	0.000	0.000	0.000
195	C	291	PHE	0	-0.069	-0.045	20.605	-0.510	-0.510	0.000	0.000	0.000	0.000
196	C	292	THR	0	0.012	0.019	21.999	0.415	0.415	0.000	0.000	0.000	0.000
197	C	293	VAL	0	-0.007	-0.003	22.240	-0.589	-0.589	0.000	0.000	0.000	0.000
198	C	294	GLU	-1	-0.910	-0.967	22.105	12.971	12.971	0.000	0.000	0.000	0.000
199	C	295	GLN	0	-0.029	-0.002	23.362	-0.284	-0.284	0.000	0.000	0.000	0.000
200	C	296	GLU	-1	-0.908	-0.983	24.555	11.458	11.458	0.000	0.000	0.000	0.000
201	C	297	ILE	0	-0.040	-0.005	23.612	-0.415	-0.415	0.000	0.000	0.000	0.000
202	C	298	ASP	-1	-0.880	-0.947	27.114	10.337	10.337	0.000	0.000	0.000	0.000
203	C	299	LEU	0	0.023	-0.033	23.547	-0.167	-0.167	0.000	0.000	0.000	0.000
204	C	300	LYS	1	0.974	0.988	27.768	-9.796	-9.796	0.000	0.000	0.000	0.000
205	C	301	ASP	-1	-0.862	-0.911	30.413	9.178	9.178	0.000	0.000	0.000	0.000
206	C	302	ILE	0	-0.013	0.010	25.352	-0.070	-0.070	0.000	0.000	0.000	0.000
207	C	303	LEU	0	-0.026	-0.012	24.758	0.178	0.178	0.000	0.000	0.000	0.000
208	C	304	LYS	1	0.945	0.967	28.436	-9.349	-9.349	0.000	0.000	0.000	0.000
209	C	305	ALA	0	-0.105	-0.050	31.843	-0.206	-0.206	0.000	0.000	0.000	0.000
210	C	306	LEU	0	-0.045	-0.029	25.578	0.164	0.164	0.000	0.000	0.000	0.000
211	C	307	GLY	0	-0.040	-0.013	29.030	0.144	0.144	0.000	0.000	0.000	0.000
212	C	308	VAL	0	-0.019	0.005	26.144	-0.280	-0.280	0.000	0.000	0.000	0.000
213	C	309	THR	0	-0.018	-0.006	29.322	-0.303	-0.303	0.000	0.000	0.000	0.000
214	C	310	GLU	-1	-0.940	-0.967	30.331	9.314	9.314	0.000	0.000	0.000	0.000
215	C	328	PHE	0	-0.024	-0.027	32.586	0.052	0.052	0.000	0.000	0.000	0.000
216	C	329	LEU	0	-0.001	0.005	28.105	-0.172	-0.172	0.000	0.000	0.000	0.000
217	C	330	SER	0	-0.031	-0.011	31.950	-0.198	-0.198	0.000	0.000	0.000	0.000
218	C	331	LYS	1	0.921	0.968	31.142	-9.830	-9.830	0.000	0.000	0.000	0.000
219	C	332	ALA	0	-0.050	-0.023	27.050	0.260	0.260	0.000	0.000	0.000	0.000
220	C	333	VAL	0	0.071	0.066	25.666	-0.211	-0.211	0.000	0.000	0.000	0.000
221	C	334	HIS	0	-0.035	-0.030	18.976	0.650	0.650	0.000	0.000	0.000	0.000
222	C	335	LYS	1	0.944	0.977	22.061	-12.686	-12.686	0.000	0.000	0.000	0.000
223	C	336	SER	0	-0.013	-0.018	18.418	0.653	0.653	0.000	0.000	0.000	0.000
224	C	337	CYS	0	0.022	0.039	19.088	-0.531	-0.531	0.000	0.000	0.000	0.000
225	C	338	ILE	0	0.003	-0.005	15.384	1.144	1.144	0.000	0.000	0.000	0.000
226	C	339	GLU	-1	-0.963	-0.990	17.703	13.295	13.295	0.000	0.000	0.000	0.000
227	C	340	VAL	0	-0.007	0.020	17.764	0.457	0.457	0.000	0.000	0.000	0.000
228	C	341	ASN	0	0.026	-0.026	18.298	-0.202	-0.202	0.000	0.000	0.000	0.000
229	C	342	GLU	-1	-0.693	-0.824	18.542	12.549	12.549	0.000	0.000	0.000	0.000
230	C	343	GLU	-1	-0.932	-0.961	16.254	14.196	14.196	0.000	0.000	0.000	0.000
231	C	344	GLY	0	0.018	-0.018	13.762	0.816	0.816	0.000	0.000	0.000	0.000
232	C	345	SER	0	-0.028	0.004	13.277	-0.746	-0.746	0.000	0.000	0.000	0.000
233	C	346	GLU	-1	-0.846	-0.931	13.059	18.873	18.873	0.000	0.000	0.000	0.000
234	C	347	ALA	0	0.006	-0.002	13.524	-1.298	-1.298	0.000	0.000	0.000	0.000
235	C	348	ALA	0	-0.007	0.017	13.775	1.578	1.578	0.000	0.000	0.000	0.000
236	C	349	ALA	0	-0.001	-0.024	15.657	-1.066	-1.066	0.000	0.000	0.000	0.000
237	C	350	ALA	0	0.047	-0.006	17.247	0.635	0.635	0.000	0.000	0.000	0.000
238	C	351	SER	0	-0.056	-0.014	19.329	-0.751	-0.751	0.000	0.000	0.000	0.000
239	C	352	GLY	0	0.024	0.005	21.422	0.314	0.314	0.000	0.000	0.000	0.000
240	C	353	MET	0	-0.059	-0.025	23.318	-0.590	-0.590	0.000	0.000	0.000	0.000
241	C	354	ILE	0	0.061	0.041	26.028	0.118	0.118	0.000	0.000	0.000	0.000
242	C	355	ALA	0	0.008	-0.002	29.316	-0.244	-0.244	0.000	0.000	0.000	0.000
243	C	356	ILE	0	0.054	0.021	31.137	-0.131	-0.131	0.000	0.000	0.000	0.000
244	C	357	SER	0	-0.009	-0.003	32.939	-0.156	-0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:107:GLU)