FMO DATABASE

FMODB ID: 1NM4Z

Calculation Name: 4O4B-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4O4B

Chain ID: B

ChEMBL ID:

UniProt ID: N9UNA8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3639014.22742
FMO2-HF: Nuclear repulsion	3534259.116833
FMO2-HF: Total energy	-104755.110587
FMO2-MP2: Total energy	-105058.129534

3D Structure Molmil

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(B:21:GLU)

Summations of interaction energy for fragment #1(B:21: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.
-147.023	-141.017	38.876	-22.158	-22.724	0.149

Interaction energy analysis for fragmet #1(B:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.722 / q_NPA : -0.851

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	B	23	ASN	0	-0.022	-0.001	2.493	-12.589	-8.904	1.383	-1.972	-3.096	0.000
4	B	24	LEU	0	0.031	0.015	4.038	-0.807	-0.594	0.000	-0.061	-0.152	0.000
5	B	25	TYR	0	0.030	0.033	6.101	-1.263	-1.263	0.000	0.000	0.000	0.000
6	B	26	PHE	0	0.028	-0.005	7.526	-0.607	-0.607	0.000	0.000	0.000	0.000
7	B	27	GLN	0	-0.047	-0.019	8.790	-0.199	-0.199	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.016	0.003	10.813	0.879	0.879	0.000	0.000	0.000	0.000
9	B	29	SER	0	0.000	0.005	12.352	-0.291	-0.291	0.000	0.000	0.000	0.000
10	B	30	PHE	0	-0.018	0.001	14.854	-0.676	-0.676	0.000	0.000	0.000	0.000
11	B	31	THR	0	-0.024	-0.016	18.593	0.204	0.204	0.000	0.000	0.000	0.000
12	B	32	ASP	-1	-0.859	-0.908	20.765	10.624	10.624	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.039	0.017	23.917	-0.126	-0.126	0.000	0.000	0.000	0.000
14	B	34	GLN	0	-0.059	-0.039	24.049	0.187	0.187	0.000	0.000	0.000	0.000
15	B	35	TYR	0	0.005	-0.006	21.601	0.032	0.032	0.000	0.000	0.000	0.000
16	B	36	LEU	0	-0.025	-0.010	15.584	-0.143	-0.143	0.000	0.000	0.000	0.000
17	B	37	LEU	0	-0.004	0.010	17.800	0.012	0.012	0.000	0.000	0.000	0.000
18	B	38	LYS	1	0.847	0.919	8.161	-24.664	-24.664	0.000	0.000	0.000	0.000
19	B	39	PRO	0	0.006	0.015	10.896	-0.210	-0.210	0.000	0.000	0.000	0.000
20	B	40	CYS	0	-0.040	-0.024	10.775	1.389	1.389	0.000	0.000	0.000	0.000
21	B	41	LEU	0	-0.014	-0.010	5.907	0.014	0.014	0.000	0.000	0.000	0.000
22	B	42	SER	0	-0.007	-0.004	7.301	-0.283	-0.283	0.000	0.000	0.000	0.000
23	B	43	HIS	0	0.018	-0.004	9.537	-1.161	-1.161	0.000	0.000	0.000	0.000
24	B	44	ARG	1	0.786	0.867	7.964	-30.304	-30.304	0.000	0.000	0.000	0.000
25	B	45	GLU	-1	-0.786	-0.883	9.427	22.928	22.928	0.000	0.000	0.000	0.000
26	B	46	ARG	1	0.768	0.841	11.153	-18.994	-18.994	0.000	0.000	0.000	0.000
27	B	47	ASP	-1	-0.785	-0.888	14.114	17.201	17.201	0.000	0.000	0.000	0.000
28	B	48	PHE	0	0.020	0.023	13.201	-0.778	-0.778	0.000	0.000	0.000	0.000
29	B	49	TYR	0	0.024	-0.013	13.076	-1.330	-1.330	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.055	-0.037	17.120	-1.114	-1.114	0.000	0.000	0.000	0.000
31	B	51	HIS	0	-0.014	0.011	18.208	-0.579	-0.579	0.000	0.000	0.000	0.000
32	B	52	ILE	0	0.020	0.022	18.126	-0.762	-0.762	0.000	0.000	0.000	0.000
33	B	53	LYS	1	0.807	0.893	20.879	-12.359	-12.359	0.000	0.000	0.000	0.000
34	B	54	ASP	-1	-0.860	-0.916	22.794	10.888	10.888	0.000	0.000	0.000	0.000
35	B	55	ASP	-1	-0.814	-0.911	23.205	11.820	11.820	0.000	0.000	0.000	0.000
36	B	56	LYS	1	0.831	0.913	24.642	-10.640	-10.640	0.000	0.000	0.000	0.000
37	B	57	GLU	-1	-0.795	-0.882	24.290	11.513	11.513	0.000	0.000	0.000	0.000
38	B	58	TRP	0	0.049	0.033	16.454	0.492	0.492	0.000	0.000	0.000	0.000
39	B	59	THR	0	-0.051	-0.039	22.000	-0.178	-0.178	0.000	0.000	0.000	0.000
40	B	60	GLY	0	-0.061	-0.024	23.958	-0.249	-0.249	0.000	0.000	0.000	0.000
41	B	61	THR	0	-0.020	-0.021	23.345	-0.277	-0.277	0.000	0.000	0.000	0.000
42	B	62	GLY	0	-0.031	-0.013	23.139	-0.068	-0.068	0.000	0.000	0.000	0.000
43	B	63	ILE	0	0.050	0.031	19.153	0.063	0.063	0.000	0.000	0.000	0.000
44	B	64	ILE	0	0.054	0.030	15.745	0.795	0.795	0.000	0.000	0.000	0.000
45	B	65	PRO	0	-0.047	-0.023	15.046	-0.932	-0.932	0.000	0.000	0.000	0.000
46	B	66	LYS	1	0.949	0.976	18.229	-11.211	-11.211	0.000	0.000	0.000	0.000
47	B	67	PHE	0	0.039	0.017	17.597	0.297	0.297	0.000	0.000	0.000	0.000
48	B	68	TYR	0	-0.050	-0.050	20.377	-0.774	-0.774	0.000	0.000	0.000	0.000
49	B	69	GLY	0	0.026	0.023	20.832	-0.544	-0.544	0.000	0.000	0.000	0.000
50	B	70	VAL	0	-0.031	-0.012	17.543	0.484	0.484	0.000	0.000	0.000	0.000
51	B	71	GLU	-1	-0.801	-0.867	19.371	11.532	11.532	0.000	0.000	0.000	0.000
52	B	72	LEU	0	0.006	0.006	19.527	0.753	0.753	0.000	0.000	0.000	0.000
53	B	73	HIS	0	-0.043	-0.034	20.049	-0.696	-0.696	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.812	-0.903	20.696	12.592	12.592	0.000	0.000	0.000	0.000
55	B	75	PHE	0	-0.045	-0.025	19.573	-0.152	-0.152	0.000	0.000	0.000	0.000
56	B	76	GLY	0	-0.006	0.001	21.884	0.168	0.168	0.000	0.000	0.000	0.000
57	B	77	PHE	0	-0.116	-0.063	16.319	0.054	0.054	0.000	0.000	0.000	0.000
58	B	78	GLY	0	0.001	0.012	22.056	0.080	0.080	0.000	0.000	0.000	0.000
59	B	79	GLU	-1	-0.965	-0.991	20.941	12.141	12.141	0.000	0.000	0.000	0.000
60	B	80	LEU	0	-0.026	-0.008	15.048	0.657	0.657	0.000	0.000	0.000	0.000
61	B	81	GLU	-1	-0.816	-0.905	15.398	16.533	16.533	0.000	0.000	0.000	0.000
62	B	82	PHE	0	0.010	-0.006	14.952	1.171	1.171	0.000	0.000	0.000	0.000
63	B	83	ILE	0	0.012	0.007	13.308	-0.707	-0.707	0.000	0.000	0.000	0.000
64	B	84	ARG	1	0.795	0.868	16.876	-11.669	-11.669	0.000	0.000	0.000	0.000
65	B	85	MET	0	-0.020	-0.001	15.204	-0.231	-0.231	0.000	0.000	0.000	0.000
66	B	86	GLU	-1	-0.897	-0.951	18.638	12.015	12.015	0.000	0.000	0.000	0.000
67	B	87	ASN	0	-0.009	-0.003	18.485	0.912	0.912	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.009	-0.006	16.081	-0.588	-0.588	0.000	0.000	0.000	0.000
69	B	89	MET	0	-0.009	-0.003	17.234	-0.428	-0.428	0.000	0.000	0.000	0.000
70	B	90	TYR	0	0.043	0.025	21.340	-0.539	-0.539	0.000	0.000	0.000	0.000
71	B	91	LYS	1	0.912	0.949	24.117	-9.274	-9.274	0.000	0.000	0.000	0.000
72	B	92	TYR	0	-0.009	0.010	21.967	-0.387	-0.387	0.000	0.000	0.000	0.000
73	B	93	LYS	1	0.911	0.952	25.729	-8.467	-8.467	0.000	0.000	0.000	0.000
74	B	94	ARG	1	0.848	0.910	26.216	-8.867	-8.867	0.000	0.000	0.000	0.000
75	B	95	PRO	0	0.021	0.013	20.789	-0.072	-0.072	0.000	0.000	0.000	0.000
76	B	96	PHE	0	-0.033	0.010	21.033	-0.049	-0.049	0.000	0.000	0.000	0.000
77	B	97	VAL	0	0.042	0.006	14.711	0.062	0.062	0.000	0.000	0.000	0.000
78	B	98	LEU	0	0.005	-0.002	14.709	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	99	ASP	-1	-0.798	-0.871	8.465	23.041	23.041	0.000	0.000	0.000	0.000
80	B	100	LEU	0	-0.037	-0.014	11.507	0.127	0.127	0.000	0.000	0.000	0.000
81	B	101	LYS	1	0.867	0.931	3.790	-32.095	-31.927	0.000	-0.026	-0.142	0.000
82	B	102	ILE	0	-0.041	-0.027	8.473	-1.422	-1.422	0.000	0.000	0.000	0.000
83	B	103	GLY	0	0.058	0.030	8.796	2.096	2.096	0.000	0.000	0.000	0.000
84	B	104	THR	0	-0.060	-0.042	10.676	-0.263	-0.263	0.000	0.000	0.000	0.000
85	B	105	GLN	0	-0.102	-0.050	8.815	-3.376	-3.376	0.000	0.000	0.000	0.000
86	B	106	THR	0	-0.065	-0.063	4.016	1.157	1.210	-0.001	-0.018	-0.034	0.000
87	B	107	TRP	0	-0.035	-0.015	3.790	16.105	16.983	0.016	-0.195	-0.698	0.000
88	B	108	ASP	-1	-0.721	-0.859	4.761	40.312	40.352	-0.001	-0.007	-0.032	0.000
89	B	109	PRO	0	-0.005	-0.021	6.390	2.860	2.860	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.841	-0.881	5.840	31.293	31.293	0.000	0.000	0.000	0.000
91	B	111	THR	0	-0.077	-0.021	2.113	-12.734	-9.140	2.897	-3.192	-3.299	0.043
92	B	112	ALA	0	0.007	0.007	4.016	-11.851	-11.691	0.005	-0.090	-0.075	0.001
93	B	113	SER	0	0.066	0.014	6.435	2.333	2.333	0.000	0.000	0.000	0.000
94	B	114	SER	0	-0.039	-0.028	9.360	0.479	0.479	0.000	0.000	0.000	0.000
95	B	115	LYS	1	0.919	0.957	4.147	-55.233	-54.944	0.001	-0.036	-0.253	0.000
96	B	116	MET	0	0.065	0.052	6.316	3.835	3.835	0.000	0.000	0.000	0.000
97	B	117	LYS	1	0.970	0.978	7.984	-24.070	-24.070	0.000	0.000	0.000	0.000
98	B	118	LYS	1	0.873	0.912	7.115	-38.737	-38.737	0.000	0.000	0.000	0.000
99	B	119	ARG	1	0.777	0.863	1.699	-127.449	-136.335	30.296	-12.497	-8.914	0.134
100	B	120	LEU	0	0.046	0.032	7.131	-3.178	-3.178	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.008	0.012	10.413	-2.441	-2.441	0.000	0.000	0.000	0.000
102	B	122	VAL	0	0.007	0.012	8.658	-1.730	-1.730	0.000	0.000	0.000	0.000
103	B	123	ASP	-1	-0.712	-0.812	8.260	36.045	36.045	0.000	0.000	0.000	0.000
104	B	124	SER	0	-0.058	-0.014	10.926	-2.267	-2.267	0.000	0.000	0.000	0.000
105	B	125	THR	0	-0.052	-0.034	13.919	-1.256	-1.256	0.000	0.000	0.000	0.000
106	B	126	SER	0	-0.022	-0.021	11.592	-1.024	-1.024	0.000	0.000	0.000	0.000
107	B	127	THR	0	-0.004	-0.037	13.909	-0.368	-0.368	0.000	0.000	0.000	0.000
108	B	128	THR	0	-0.056	-0.002	9.282	-0.359	-0.359	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.018	-0.012	12.129	-0.239	-0.239	0.000	0.000	0.000	0.000
110	B	130	SER	0	-0.031	-0.017	14.627	-0.474	-0.474	0.000	0.000	0.000	0.000
111	B	131	LEU	0	-0.009	-0.014	16.014	-0.975	-0.975	0.000	0.000	0.000	0.000
112	B	132	GLY	0	0.058	0.036	13.024	-0.531	-0.531	0.000	0.000	0.000	0.000
113	B	133	VAL	0	0.003	0.014	11.962	0.479	0.479	0.000	0.000	0.000	0.000
114	B	134	ARG	1	0.815	0.917	5.850	-33.600	-33.600	0.000	0.000	0.000	0.000
115	B	135	PHE	0	0.030	-0.002	11.252	0.430	0.430	0.000	0.000	0.000	0.000
116	B	136	SER	0	-0.037	-0.035	7.678	1.832	1.832	0.000	0.000	0.000	0.000
117	B	137	GLY	0	-0.009	-0.002	9.720	0.675	0.675	0.000	0.000	0.000	0.000
118	B	138	MET	0	-0.063	-0.017	12.480	-0.325	-0.325	0.000	0.000	0.000	0.000
119	B	139	GLU	-1	-0.866	-0.917	15.839	13.173	13.173	0.000	0.000	0.000	0.000
120	B	140	ARG	1	0.821	0.899	18.445	-11.235	-11.235	0.000	0.000	0.000	0.000
121	B	141	ASN	0	-0.050	-0.041	21.989	-0.363	-0.363	0.000	0.000	0.000	0.000
122	B	142	ILE	0	0.015	0.014	24.952	-0.165	-0.165	0.000	0.000	0.000	0.000
123	B	143	GLY	0	0.005	-0.003	27.977	-0.288	-0.288	0.000	0.000	0.000	0.000
124	B	144	GLU	-1	-0.896	-0.929	30.817	8.595	8.595	0.000	0.000	0.000	0.000
125	B	145	GLU	-1	-0.961	-0.959	28.695	9.221	9.221	0.000	0.000	0.000	0.000
126	B	146	LYS	1	0.919	0.949	24.496	-10.436	-10.436	0.000	0.000	0.000	0.000
127	B	147	PRO	0	0.039	0.021	21.353	-0.082	-0.082	0.000	0.000	0.000	0.000
128	B	148	ILE	0	-0.011	0.006	21.883	0.086	0.086	0.000	0.000	0.000	0.000
129	B	149	LEU	0	-0.011	-0.010	17.135	0.347	0.347	0.000	0.000	0.000	0.000
130	B	150	TYR	0	0.023	0.011	16.945	-0.361	-0.361	0.000	0.000	0.000	0.000
131	B	151	SER	0	0.039	0.005	13.606	1.152	1.152	0.000	0.000	0.000	0.000
132	B	152	ARG	1	1.048	1.013	7.482	-24.822	-24.822	0.000	0.000	0.000	0.000
133	B	153	TYR	0	-0.025	-0.023	9.714	1.293	1.293	0.000	0.000	0.000	0.000
134	B	154	LEU	0	0.041	0.043	13.007	-0.362	-0.362	0.000	0.000	0.000	0.000
135	B	155	CYS	0	-0.074	-0.031	11.435	-0.144	-0.144	0.000	0.000	0.000	0.000
136	B	156	THR	0	0.016	-0.005	12.521	0.311	0.311	0.000	0.000	0.000	0.000
137	B	157	HIS	0	-0.142	-0.077	15.226	-0.613	-0.613	0.000	0.000	0.000	0.000
138	B	158	GLU	-1	-0.840	-0.909	18.372	14.001	14.001	0.000	0.000	0.000	0.000
139	B	159	VAL	0	-0.082	-0.042	16.102	-0.544	-0.544	0.000	0.000	0.000	0.000
140	B	160	ASN	0	0.017	0.028	16.649	0.186	0.186	0.000	0.000	0.000	0.000
141	B	161	THR	0	0.023	0.021	17.783	-0.235	-0.235	0.000	0.000	0.000	0.000
142	B	162	ARG	1	0.896	0.920	19.725	-11.861	-11.861	0.000	0.000	0.000	0.000
143	B	163	ASP	-1	-0.889	-0.945	21.039	10.939	10.939	0.000	0.000	0.000	0.000
144	B	164	SER	0	0.041	0.014	20.616	0.072	0.072	0.000	0.000	0.000	0.000
145	B	165	LEU	0	0.005	-0.007	15.750	-0.036	-0.036	0.000	0.000	0.000	0.000
146	B	166	LYS	1	0.836	0.912	19.201	-10.842	-10.842	0.000	0.000	0.000	0.000
147	B	167	GLU	-1	-0.812	-0.898	22.221	10.414	10.414	0.000	0.000	0.000	0.000
148	B	168	TYR	0	-0.010	-0.010	18.486	-0.148	-0.148	0.000	0.000	0.000	0.000
149	B	169	ILE	0	0.007	0.006	17.928	-0.045	-0.045	0.000	0.000	0.000	0.000
150	B	170	LYS	1	0.769	0.860	20.696	-10.710	-10.710	0.000	0.000	0.000	0.000
151	B	171	LEU	0	-0.044	-0.023	21.993	-0.358	-0.358	0.000	0.000	0.000	0.000
152	B	172	PHE	0	0.047	0.016	19.297	-0.214	-0.214	0.000	0.000	0.000	0.000
153	B	173	PHE	0	0.008	0.020	21.714	-0.262	-0.262	0.000	0.000	0.000	0.000
154	B	174	ASN	0	-0.014	0.019	24.899	-0.563	-0.563	0.000	0.000	0.000	0.000
155	B	175	ASP	-1	-0.733	-0.863	26.104	9.306	9.306	0.000	0.000	0.000	0.000
156	B	176	GLY	0	0.006	-0.009	27.917	-0.060	-0.060	0.000	0.000	0.000	0.000
157	B	177	LYS	1	0.865	0.940	29.808	-8.122	-8.122	0.000	0.000	0.000	0.000
158	B	178	LYS	1	0.828	0.906	31.632	-8.765	-8.765	0.000	0.000	0.000	0.000
159	B	179	TYR	0	0.055	0.026	27.516	0.291	0.291	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.723	0.842	27.622	-9.426	-9.426	0.000	0.000	0.000	0.000
161	B	181	LYS	1	0.905	0.949	28.555	-7.940	-7.940	0.000	0.000	0.000	0.000
162	B	182	GLU	-1	-0.805	-0.898	30.344	8.906	8.906	0.000	0.000	0.000	0.000
163	B	183	LEU	0	-0.019	-0.013	26.064	-0.011	-0.011	0.000	0.000	0.000	0.000
164	B	184	VAL	0	0.008	0.014	25.512	0.275	0.275	0.000	0.000	0.000	0.000
165	B	185	PRO	0	0.053	0.019	26.035	0.307	0.307	0.000	0.000	0.000	0.000
166	B	186	TYR	0	-0.009	0.009	22.450	0.218	0.218	0.000	0.000	0.000	0.000
167	B	187	PHE	0	0.001	-0.015	19.945	0.223	0.223	0.000	0.000	0.000	0.000
168	B	188	ILE	0	0.026	0.020	22.402	0.467	0.467	0.000	0.000	0.000	0.000
169	B	189	SER	0	-0.008	0.003	24.249	0.168	0.168	0.000	0.000	0.000	0.000
170	B	190	GLN	0	-0.048	-0.043	20.960	-0.402	-0.402	0.000	0.000	0.000	0.000
171	B	191	LEU	0	0.056	0.018	17.813	0.394	0.394	0.000	0.000	0.000	0.000
172	B	192	ASP	-1	-0.798	-0.887	20.852	11.429	11.429	0.000	0.000	0.000	0.000
173	B	193	LYS	1	0.848	0.936	22.864	-11.079	-11.079	0.000	0.000	0.000	0.000
174	B	194	MET	0	-0.060	-0.012	17.644	0.346	0.346	0.000	0.000	0.000	0.000
175	B	195	ILE	0	0.005	-0.001	19.603	0.448	0.448	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.855	-0.911	20.987	11.426	11.426	0.000	0.000	0.000	0.000
177	B	197	VAL	0	0.010	0.014	19.224	-0.106	-0.106	0.000	0.000	0.000	0.000
178	B	198	MET	0	0.005	0.004	14.329	0.053	0.053	0.000	0.000	0.000	0.000
179	B	199	LYS	1	0.766	0.858	19.236	-11.202	-11.202	0.000	0.000	0.000	0.000
180	B	200	LYS	1	0.803	0.895	22.197	-12.020	-12.020	0.000	0.000	0.000	0.000
181	B	201	ARG	1	0.816	0.914	19.140	-15.551	-15.551	0.000	0.000	0.000	0.000
182	B	202	GLU	-1	-0.856	-0.930	19.886	13.409	13.409	0.000	0.000	0.000	0.000
183	B	203	TYR	0	-0.028	-0.035	14.589	0.297	0.297	0.000	0.000	0.000	0.000
184	B	204	LYS	1	0.741	0.877	12.694	-20.685	-20.685	0.000	0.000	0.000	0.000
185	B	205	MET	0	-0.035	-0.006	9.918	0.749	0.749	0.000	0.000	0.000	0.000
186	B	206	PHE	0	0.006	0.009	6.555	-0.621	-0.621	0.000	0.000	0.000	0.000
187	B	207	SER	0	-0.005	-0.026	2.289	-4.038	-2.047	1.745	-1.747	-1.989	-0.011
188	B	208	SER	0	0.041	0.040	4.248	-0.532	-0.441	-0.001	-0.022	-0.068	0.000
189	B	209	SER	0	-0.050	-0.046	7.122	0.839	0.839	0.000	0.000	0.000	0.000
190	B	210	VAL	0	-0.011	0.006	9.364	-0.953	-0.953	0.000	0.000	0.000	0.000
191	B	211	LEU	0	-0.003	-0.002	12.043	0.039	0.039	0.000	0.000	0.000	0.000
192	B	212	PHE	0	-0.016	-0.017	13.940	-0.939	-0.939	0.000	0.000	0.000	0.000
193	B	213	VAL	0	0.015	-0.013	17.025	0.141	0.141	0.000	0.000	0.000	0.000
194	B	214	TYR	0	-0.059	-0.052	19.521	-0.609	-0.609	0.000	0.000	0.000	0.000
195	B	215	ASP	-1	-0.672	-0.786	23.167	9.912	9.912	0.000	0.000	0.000	0.000
196	B	216	SER	0	0.024	0.009	25.781	-0.371	-0.371	0.000	0.000	0.000	0.000
197	B	217	THR	0	-0.104	-0.070	28.105	-0.380	-0.380	0.000	0.000	0.000	0.000
198	B	218	THR	0	-0.073	-0.013	28.155	-0.201	-0.201	0.000	0.000	0.000	0.000
199	B	219	THR	0	-0.006	-0.041	30.510	-0.069	-0.069	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.052	-0.042	33.128	0.217	0.217	0.000	0.000	0.000	0.000
201	B	221	GLU	-1	-0.865	-0.915	35.306	7.619	7.619	0.000	0.000	0.000	0.000
202	B	222	ASP	-1	-0.908	-0.947	31.671	8.843	8.843	0.000	0.000	0.000	0.000
203	B	223	LYS	1	0.898	0.964	29.614	-8.632	-8.632	0.000	0.000	0.000	0.000
204	B	224	LYS	1	0.810	0.896	26.593	-9.330	-9.330	0.000	0.000	0.000	0.000
205	B	225	TYR	0	0.042	0.005	23.581	-0.130	-0.130	0.000	0.000	0.000	0.000
206	B	226	ASN	0	-0.002	0.013	20.022	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	227	CYS	0	0.006	0.019	17.964	0.289	0.289	0.000	0.000	0.000	0.000
208	B	228	LYS	1	0.801	0.915	16.104	-13.487	-13.487	0.000	0.000	0.000	0.000
209	B	229	MET	0	0.039	0.021	13.291	0.261	0.261	0.000	0.000	0.000	0.000
210	B	230	ILE	0	-0.019	-0.023	9.760	-0.913	-0.913	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.878	-0.950	5.010	34.453	34.467	-0.001	-0.001	-0.012	0.000
212	B	232	PHE	0	0.017	0.007	7.574	1.923	1.923	0.000	0.000	0.000	0.000
213	B	233	ALA	0	-0.014	-0.010	4.866	-0.915	-0.915	0.000	0.000	0.000	0.000
214	B	234	HIS	0	-0.011	-0.009	2.636	-1.284	2.432	2.537	-2.294	-3.960	-0.018
215	B	235	ASN	0	0.025	-0.001	6.359	0.972	0.972	0.000	0.000	0.000	0.000
216	B	236	TRP	0	-0.029	-0.024	8.122	-1.751	-1.751	0.000	0.000	0.000	0.000
217	B	237	ILE	0	0.008	-0.008	12.778	-0.766	-0.766	0.000	0.000	0.000	0.000
218	B	238	LEU	0	0.000	-0.003	15.678	-0.310	-0.310	0.000	0.000	0.000	0.000
219	B	239	SER	0	-0.068	-0.043	18.429	-0.404	-0.404	0.000	0.000	0.000	0.000
220	B	240	GLU	-1	-0.871	-0.923	18.946	14.352	14.352	0.000	0.000	0.000	0.000
221	B	241	GLU	-1	-0.827	-0.879	13.579	23.144	23.144	0.000	0.000	0.000	0.000
222	B	242	GLU	-1	-0.943	-0.963	16.967	16.590	16.590	0.000	0.000	0.000	0.000
223	B	243	CYS	0	-0.007	-0.009	11.238	1.697	1.697	0.000	0.000	0.000	0.000
224	B	244	THR	0	0.011	0.010	14.445	-0.065	-0.065	0.000	0.000	0.000	0.000
225	B	245	VAL	0	-0.022	0.000	10.584	-0.838	-0.838	0.000	0.000	0.000	0.000
226	B	246	GLU	-1	-0.820	-0.902	13.938	18.097	18.097	0.000	0.000	0.000	0.000
227	B	247	ASP	-1	-0.732	-0.867	11.010	23.480	23.480	0.000	0.000	0.000	0.000
228	B	248	GLY	0	0.013	0.019	11.821	0.537	0.537	0.000	0.000	0.000	0.000
229	B	249	PHE	0	0.039	-0.005	10.100	-1.040	-1.040	0.000	0.000	0.000	0.000
230	B	250	LEU	0	0.019	0.006	13.769	-0.698	-0.698	0.000	0.000	0.000	0.000
231	B	251	PHE	0	-0.021	-0.010	16.148	-0.828	-0.828	0.000	0.000	0.000	0.000
232	B	252	GLY	0	0.087	0.037	14.310	-0.578	-0.578	0.000	0.000	0.000	0.000
233	B	253	LEU	0	-0.055	-0.019	15.211	-0.728	-0.728	0.000	0.000	0.000	0.000
234	B	254	ASN	0	0.000	-0.004	17.209	-0.837	-0.837	0.000	0.000	0.000	0.000
235	B	255	ASN	0	-0.031	-0.017	17.952	-1.378	-1.378	0.000	0.000	0.000	0.000
236	B	256	LEU	0	-0.023	-0.008	15.373	-0.504	-0.504	0.000	0.000	0.000	0.000
237	B	257	LYS	1	0.835	0.908	18.690	-11.537	-11.537	0.000	0.000	0.000	0.000
238	B	258	SER	0	0.011	0.022	21.884	-0.438	-0.438	0.000	0.000	0.000	0.000
239	B	259	ILE	0	-0.004	-0.008	19.046	-0.427	-0.427	0.000	0.000	0.000	0.000
240	B	260	LEU	0	-0.012	-0.011	20.815	-0.439	-0.439	0.000	0.000	0.000	0.000
241	B	261	GLU	-1	-0.877	-0.952	23.869	10.293	10.293	0.000	0.000	0.000	0.000
242	B	262	ASP	-1	-0.835	-0.897	26.039	10.372	10.372	0.000	0.000	0.000	0.000
243	B	263	ILE	0	-0.023	-0.009	23.126	-0.348	-0.348	0.000	0.000	0.000	0.000
244	B	264	GLU	-1	-0.879	-0.931	27.333	8.906	8.906	0.000	0.000	0.000	0.000
245	B	265	ASN	0	-0.014	-0.016	29.686	-0.645	-0.645	0.000	0.000	0.000	0.000
246	B	266	GLU	-1	-0.777	-0.865	28.504	9.868	9.868	0.000	0.000	0.000	0.000
247	B	267	PHE	0	-0.019	-0.032	27.076	-0.227	-0.227	0.000	0.000	0.000	0.000
248	B	268	LYS	1	0.804	0.889	32.421	-8.977	-8.977	0.000	0.000	0.000	0.000
249	B	269	SER	0	-0.042	0.002	35.492	-0.225	-0.225	0.000	0.000	0.000	0.000
250	B	270	LEU	0	-0.025	-0.005	32.368	-0.213	-0.213	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:GLU)