FMO DATABASE

FMODB ID: VQ9R1

Calculation Name: 4O4B-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3636182.758551
FMO2-HF: Nuclear repulsion	3531428.585528
FMO2-HF: Total energy	-104754.173023
FMO2-MP2: Total energy	-105057.005417

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(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.
-97.58	-89.738	29.799	-16.648	-20.994	0.043

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 : -0.841 / q_NPA : -0.928

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	-0.036	-0.011	2.221	-10.301	-8.831	4.008	-2.149	-3.330	-0.004
4	B	24	LEU	0	0.023	0.009	3.831	-0.601	-0.307	0.001	-0.111	-0.185	-0.001
5	B	25	TYR	0	0.060	0.052	6.117	-1.253	-1.253	0.000	0.000	0.000	0.000
6	B	26	PHE	0	0.032	-0.005	7.346	-0.790	-0.790	0.000	0.000	0.000	0.000
7	B	27	GLN	0	-0.041	-0.017	8.919	-0.223	-0.223	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.014	0.002	10.839	0.750	0.750	0.000	0.000	0.000	0.000
9	B	29	SER	0	0.002	0.006	12.054	-0.396	-0.396	0.000	0.000	0.000	0.000
10	B	30	PHE	0	-0.022	0.002	14.555	-0.646	-0.646	0.000	0.000	0.000	0.000
11	B	31	THR	0	-0.025	-0.017	18.299	0.265	0.265	0.000	0.000	0.000	0.000
12	B	32	ASP	-1	-0.863	-0.922	20.513	10.570	10.570	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.036	0.013	23.614	-0.106	-0.106	0.000	0.000	0.000	0.000
14	B	34	GLN	0	-0.048	-0.035	23.816	0.382	0.382	0.000	0.000	0.000	0.000
15	B	35	TYR	0	0.003	-0.006	21.277	0.085	0.085	0.000	0.000	0.000	0.000
16	B	36	LEU	0	-0.034	-0.015	15.360	-0.127	-0.127	0.000	0.000	0.000	0.000
17	B	37	LEU	0	-0.015	0.008	17.610	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	38	LYS	1	0.854	0.917	8.108	-24.029	-24.029	0.000	0.000	0.000	0.000
19	B	39	PRO	0	0.007	0.016	10.979	-0.247	-0.247	0.000	0.000	0.000	0.000
20	B	40	CYS	0	-0.029	-0.021	11.052	1.068	1.068	0.000	0.000	0.000	0.000
21	B	41	LEU	0	-0.014	-0.010	5.874	-0.037	-0.037	0.000	0.000	0.000	0.000
22	B	42	SER	0	-0.017	-0.011	7.267	-0.354	-0.354	0.000	0.000	0.000	0.000
23	B	43	HIS	0	0.054	0.013	9.593	-1.299	-1.299	0.000	0.000	0.000	0.000
24	B	44	ARG	1	0.811	0.906	7.798	-31.558	-31.558	0.000	0.000	0.000	0.000
25	B	45	GLU	-1	-0.790	-0.877	9.177	23.291	23.291	0.000	0.000	0.000	0.000
26	B	46	ARG	1	0.819	0.892	10.912	-18.807	-18.807	0.000	0.000	0.000	0.000
27	B	47	ASP	-1	-0.789	-0.898	13.920	17.664	17.664	0.000	0.000	0.000	0.000
28	B	48	PHE	0	0.014	0.021	13.130	-0.741	-0.741	0.000	0.000	0.000	0.000
29	B	49	TYR	0	0.036	-0.006	12.909	-1.341	-1.341	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.056	-0.041	16.919	-1.152	-1.152	0.000	0.000	0.000	0.000
31	B	51	HIS	0	0.037	0.033	18.178	-0.491	-0.491	0.000	0.000	0.000	0.000
32	B	52	ILE	0	0.025	0.023	17.760	-0.774	-0.774	0.000	0.000	0.000	0.000
33	B	53	LYS	1	0.838	0.934	20.634	-12.742	-12.742	0.000	0.000	0.000	0.000
34	B	54	ASP	-1	-0.907	-0.961	22.567	10.972	10.972	0.000	0.000	0.000	0.000
35	B	55	ASP	-1	-0.842	-0.915	22.759	12.321	12.321	0.000	0.000	0.000	0.000
36	B	56	LYS	1	0.914	0.932	24.073	-10.454	-10.454	0.000	0.000	0.000	0.000
37	B	57	GLU	-1	-0.885	-0.948	23.872	11.987	11.987	0.000	0.000	0.000	0.000
38	B	58	TRP	0	0.040	0.036	16.121	0.605	0.605	0.000	0.000	0.000	0.000
39	B	59	THR	0	-0.068	-0.033	21.539	-0.173	-0.173	0.000	0.000	0.000	0.000
40	B	60	GLY	0	-0.064	-0.028	23.480	-0.278	-0.278	0.000	0.000	0.000	0.000
41	B	61	THR	0	-0.034	-0.035	22.981	-0.289	-0.289	0.000	0.000	0.000	0.000
42	B	62	GLY	0	-0.032	-0.010	22.923	-0.058	-0.058	0.000	0.000	0.000	0.000
43	B	63	ILE	0	0.049	0.023	18.791	0.082	0.082	0.000	0.000	0.000	0.000
44	B	64	ILE	0	0.041	0.026	15.478	0.902	0.902	0.000	0.000	0.000	0.000
45	B	65	PRO	0	-0.043	-0.017	14.737	-0.994	-0.994	0.000	0.000	0.000	0.000
46	B	66	LYS	1	0.944	0.968	17.933	-11.421	-11.421	0.000	0.000	0.000	0.000
47	B	67	PHE	0	0.045	0.019	17.467	0.291	0.291	0.000	0.000	0.000	0.000
48	B	68	TYR	0	-0.046	-0.046	19.924	-0.581	-0.581	0.000	0.000	0.000	0.000
49	B	69	GLY	0	0.020	0.019	20.629	-0.560	-0.560	0.000	0.000	0.000	0.000
50	B	70	VAL	0	-0.023	-0.007	17.850	0.493	0.493	0.000	0.000	0.000	0.000
51	B	71	GLU	-1	-0.811	-0.884	19.489	11.617	11.617	0.000	0.000	0.000	0.000
52	B	72	LEU	0	0.016	0.012	19.791	0.715	0.715	0.000	0.000	0.000	0.000
53	B	73	HIS	0	-0.044	-0.027	20.187	-0.688	-0.688	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.815	-0.894	20.774	12.210	12.210	0.000	0.000	0.000	0.000
55	B	75	PHE	0	-0.039	-0.026	19.460	-0.141	-0.141	0.000	0.000	0.000	0.000
56	B	76	GLY	0	-0.023	-0.014	21.807	0.163	0.163	0.000	0.000	0.000	0.000
57	B	77	PHE	0	-0.112	-0.061	16.516	0.011	0.011	0.000	0.000	0.000	0.000
58	B	78	GLY	0	0.020	0.020	22.004	0.098	0.098	0.000	0.000	0.000	0.000
59	B	79	GLU	-1	-0.980	-1.001	20.922	11.968	11.968	0.000	0.000	0.000	0.000
60	B	80	LEU	0	-0.039	-0.013	15.208	0.623	0.623	0.000	0.000	0.000	0.000
61	B	81	GLU	-1	-0.866	-0.938	15.600	15.863	15.863	0.000	0.000	0.000	0.000
62	B	82	PHE	0	-0.003	-0.010	15.173	1.109	1.109	0.000	0.000	0.000	0.000
63	B	83	ILE	0	0.001	0.003	12.924	-0.675	-0.675	0.000	0.000	0.000	0.000
64	B	84	ARG	1	0.796	0.882	16.821	-11.729	-11.729	0.000	0.000	0.000	0.000
65	B	85	MET	0	-0.023	-0.006	14.747	-0.145	-0.145	0.000	0.000	0.000	0.000
66	B	86	GLU	-1	-0.881	-0.944	18.235	12.378	12.378	0.000	0.000	0.000	0.000
67	B	87	ASN	0	-0.026	-0.008	18.210	0.990	0.990	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.002	-0.011	16.054	-0.579	-0.579	0.000	0.000	0.000	0.000
69	B	89	MET	0	-0.014	0.002	17.033	-0.413	-0.413	0.000	0.000	0.000	0.000
70	B	90	TYR	0	0.023	0.019	21.271	-0.559	-0.559	0.000	0.000	0.000	0.000
71	B	91	LYS	1	0.897	0.937	23.982	-9.330	-9.330	0.000	0.000	0.000	0.000
72	B	92	TYR	0	0.007	0.015	22.115	-0.241	-0.241	0.000	0.000	0.000	0.000
73	B	93	LYS	1	0.902	0.947	25.730	-8.629	-8.629	0.000	0.000	0.000	0.000
74	B	94	ARG	1	0.847	0.938	26.363	-9.112	-9.112	0.000	0.000	0.000	0.000
75	B	95	PRO	0	0.038	0.019	21.014	-0.055	-0.055	0.000	0.000	0.000	0.000
76	B	96	PHE	0	-0.042	0.014	21.261	-0.071	-0.071	0.000	0.000	0.000	0.000
77	B	97	VAL	0	0.042	0.006	14.897	0.074	0.074	0.000	0.000	0.000	0.000
78	B	98	LEU	0	0.014	0.002	15.147	-0.078	-0.078	0.000	0.000	0.000	0.000
79	B	99	ASP	-1	-0.844	-0.895	9.104	25.181	25.181	0.000	0.000	0.000	0.000
80	B	100	LEU	0	-0.032	-0.015	11.901	0.121	0.121	0.000	0.000	0.000	0.000
81	B	101	LYS	1	0.945	0.982	3.381	-49.931	-48.934	0.028	-0.536	-0.489	0.005
82	B	102	ILE	0	-0.046	-0.027	9.106	-1.960	-1.960	0.000	0.000	0.000	0.000
83	B	103	GLY	0	0.047	0.023	9.279	2.710	2.710	0.000	0.000	0.000	0.000
84	B	104	THR	0	-0.057	-0.042	11.266	-0.287	-0.287	0.000	0.000	0.000	0.000
85	B	105	GLN	0	-0.095	-0.040	8.347	-4.243	-4.243	0.000	0.000	0.000	0.000
86	B	106	THR	0	-0.103	-0.081	4.746	1.617	1.692	-0.001	-0.015	-0.059	0.000
87	B	107	TRP	0	-0.036	-0.015	3.257	17.686	19.241	0.197	-0.505	-1.246	0.002
88	B	108	ASP	-1	-0.716	-0.873	4.330	48.598	48.699	-0.001	-0.033	-0.067	0.000
89	B	109	PRO	0	-0.029	-0.036	6.074	1.646	1.646	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.832	-0.878	5.646	31.651	31.651	0.000	0.000	0.000	0.000
91	B	111	THR	0	-0.064	-0.006	2.229	-10.462	-7.480	1.499	-2.183	-2.298	0.029
92	B	112	ALA	0	0.004	0.003	4.263	-10.416	-10.345	0.001	-0.065	-0.007	0.000
93	B	113	SER	0	0.068	0.015	7.040	1.687	1.687	0.000	0.000	0.000	0.000
94	B	114	SER	0	-0.034	-0.024	9.564	0.347	0.347	0.000	0.000	0.000	0.000
95	B	115	LYS	1	0.923	0.959	4.143	-49.713	-49.469	0.001	-0.036	-0.209	0.000
96	B	116	MET	0	0.063	0.050	6.893	2.664	2.664	0.000	0.000	0.000	0.000
97	B	117	LYS	1	0.975	0.981	8.567	-21.984	-21.984	0.000	0.000	0.000	0.000
98	B	118	LYS	1	0.921	0.958	7.510	-33.554	-33.554	0.000	0.000	0.000	0.000
99	B	119	ARG	1	0.929	0.978	1.796	-86.450	-85.760	6.343	-3.159	-3.875	0.026
100	B	120	LEU	0	0.050	0.038	7.839	-2.022	-2.022	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.000	0.005	11.297	-2.035	-2.035	0.000	0.000	0.000	0.000
102	B	122	VAL	0	-0.010	-0.008	8.802	-1.472	-1.472	0.000	0.000	0.000	0.000
103	B	123	ASP	-1	-0.724	-0.838	8.591	38.234	38.234	0.000	0.000	0.000	0.000
104	B	124	SER	0	-0.059	-0.029	11.141	-2.136	-2.136	0.000	0.000	0.000	0.000
105	B	125	THR	0	-0.045	-0.023	13.818	-1.256	-1.256	0.000	0.000	0.000	0.000
106	B	126	SER	0	-0.013	-0.014	12.116	-0.874	-0.874	0.000	0.000	0.000	0.000
107	B	127	THR	0	0.006	-0.032	14.462	-0.408	-0.408	0.000	0.000	0.000	0.000
108	B	128	THR	0	-0.062	-0.004	9.955	-0.281	-0.281	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.035	0.014	13.096	-0.325	-0.325	0.000	0.000	0.000	0.000
110	B	130	SER	0	-0.015	-0.021	15.044	-0.539	-0.539	0.000	0.000	0.000	0.000
111	B	131	LEU	0	-0.055	-0.027	16.953	-1.038	-1.038	0.000	0.000	0.000	0.000
112	B	132	GLY	0	0.062	0.035	13.858	-0.540	-0.540	0.000	0.000	0.000	0.000
113	B	133	VAL	0	0.009	0.017	12.787	0.685	0.685	0.000	0.000	0.000	0.000
114	B	134	ARG	1	0.842	0.946	6.478	-36.460	-36.460	0.000	0.000	0.000	0.000
115	B	135	PHE	0	0.030	0.003	11.889	0.692	0.692	0.000	0.000	0.000	0.000
116	B	136	SER	0	0.029	0.002	7.793	2.368	2.368	0.000	0.000	0.000	0.000
117	B	137	GLY	0	-0.045	-0.016	10.166	0.729	0.729	0.000	0.000	0.000	0.000
118	B	138	MET	0	-0.063	-0.015	12.913	-0.260	-0.260	0.000	0.000	0.000	0.000
119	B	139	GLU	-1	-0.874	-0.922	16.208	13.563	13.563	0.000	0.000	0.000	0.000
120	B	140	ARG	1	0.845	0.904	18.747	-11.565	-11.565	0.000	0.000	0.000	0.000
121	B	141	ASN	0	-0.040	-0.041	22.149	-0.412	-0.412	0.000	0.000	0.000	0.000
122	B	142	ILE	0	0.014	0.011	25.204	-0.175	-0.175	0.000	0.000	0.000	0.000
123	B	143	GLY	0	-0.015	-0.019	28.273	-0.300	-0.300	0.000	0.000	0.000	0.000
124	B	144	GLU	-1	-0.907	-0.950	31.031	8.794	8.794	0.000	0.000	0.000	0.000
125	B	145	GLU	-1	-0.962	-0.965	28.790	9.388	9.388	0.000	0.000	0.000	0.000
126	B	146	LYS	1	0.931	0.956	24.804	-10.545	-10.545	0.000	0.000	0.000	0.000
127	B	147	PRO	0	0.034	0.022	21.624	-0.080	-0.080	0.000	0.000	0.000	0.000
128	B	148	ILE	0	-0.016	0.003	22.311	0.066	0.066	0.000	0.000	0.000	0.000
129	B	149	LEU	0	-0.010	-0.012	17.503	0.390	0.390	0.000	0.000	0.000	0.000
130	B	150	TYR	0	0.015	0.013	17.316	-0.424	-0.424	0.000	0.000	0.000	0.000
131	B	151	SER	0	0.042	0.007	14.151	1.307	1.307	0.000	0.000	0.000	0.000
132	B	152	ARG	1	1.058	1.022	7.911	-26.277	-26.277	0.000	0.000	0.000	0.000
133	B	153	TYR	0	-0.054	-0.043	10.083	1.450	1.450	0.000	0.000	0.000	0.000
134	B	154	LEU	0	0.040	0.042	13.537	-0.445	-0.445	0.000	0.000	0.000	0.000
135	B	155	CYS	0	-0.074	-0.026	11.846	-0.124	-0.124	0.000	0.000	0.000	0.000
136	B	156	THR	0	-0.017	-0.021	12.591	-0.242	-0.242	0.000	0.000	0.000	0.000
137	B	157	HIS	0	-0.101	-0.036	15.427	-0.683	-0.683	0.000	0.000	0.000	0.000
138	B	158	GLU	-1	-0.842	-0.925	18.816	14.369	14.369	0.000	0.000	0.000	0.000
139	B	159	VAL	0	-0.083	-0.042	16.692	-0.495	-0.495	0.000	0.000	0.000	0.000
140	B	160	ASN	0	0.022	0.027	17.352	0.368	0.368	0.000	0.000	0.000	0.000
141	B	161	THR	0	0.030	0.025	18.522	-0.263	-0.263	0.000	0.000	0.000	0.000
142	B	162	ARG	1	0.900	0.932	20.500	-12.374	-12.374	0.000	0.000	0.000	0.000
143	B	163	ASP	-1	-0.958	-0.973	21.861	11.404	11.404	0.000	0.000	0.000	0.000
144	B	164	SER	0	0.062	0.023	21.335	0.101	0.101	0.000	0.000	0.000	0.000
145	B	165	LEU	0	0.009	-0.005	16.568	-0.022	-0.022	0.000	0.000	0.000	0.000
146	B	166	LYS	1	0.883	0.926	19.866	-11.365	-11.365	0.000	0.000	0.000	0.000
147	B	167	GLU	-1	-0.868	-0.943	22.868	10.715	10.715	0.000	0.000	0.000	0.000
148	B	168	TYR	0	-0.014	-0.013	19.165	-0.265	-0.265	0.000	0.000	0.000	0.000
149	B	169	ILE	0	0.003	0.004	18.423	-0.048	-0.048	0.000	0.000	0.000	0.000
150	B	170	LYS	1	0.816	0.902	21.104	-11.002	-11.002	0.000	0.000	0.000	0.000
151	B	171	LEU	0	-0.045	-0.022	22.341	-0.398	-0.398	0.000	0.000	0.000	0.000
152	B	172	PHE	0	0.050	0.017	19.523	-0.248	-0.248	0.000	0.000	0.000	0.000
153	B	173	PHE	0	0.010	0.015	22.068	-0.294	-0.294	0.000	0.000	0.000	0.000
154	B	174	ASN	0	-0.012	0.021	25.216	-0.717	-0.717	0.000	0.000	0.000	0.000
155	B	175	ASP	-1	-0.740	-0.867	26.447	9.580	9.580	0.000	0.000	0.000	0.000
156	B	176	GLY	0	0.006	-0.008	28.218	-0.064	-0.064	0.000	0.000	0.000	0.000
157	B	177	LYS	1	0.861	0.936	30.153	-8.336	-8.336	0.000	0.000	0.000	0.000
158	B	178	LYS	1	0.935	0.961	31.945	-8.666	-8.666	0.000	0.000	0.000	0.000
159	B	179	TYR	0	0.046	0.028	27.885	0.294	0.294	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.716	0.841	27.877	-9.732	-9.732	0.000	0.000	0.000	0.000
161	B	181	LYS	1	0.953	0.970	28.799	-8.167	-8.167	0.000	0.000	0.000	0.000
162	B	182	GLU	-1	-0.870	-0.939	30.581	9.314	9.314	0.000	0.000	0.000	0.000
163	B	183	LEU	0	-0.026	-0.015	26.162	0.006	0.006	0.000	0.000	0.000	0.000
164	B	184	VAL	0	0.005	0.012	25.700	0.305	0.305	0.000	0.000	0.000	0.000
165	B	185	PRO	0	0.056	0.025	26.216	0.342	0.342	0.000	0.000	0.000	0.000
166	B	186	TYR	0	-0.016	0.007	22.431	0.229	0.229	0.000	0.000	0.000	0.000
167	B	187	PHE	0	-0.003	-0.018	20.135	0.243	0.243	0.000	0.000	0.000	0.000
168	B	188	ILE	0	0.037	0.028	22.565	0.560	0.560	0.000	0.000	0.000	0.000
169	B	189	SER	0	-0.019	-0.001	24.574	0.171	0.171	0.000	0.000	0.000	0.000
170	B	190	GLN	0	-0.071	-0.060	20.947	-0.408	-0.408	0.000	0.000	0.000	0.000
171	B	191	LEU	0	0.049	0.016	18.169	0.459	0.459	0.000	0.000	0.000	0.000
172	B	192	ASP	-1	-0.827	-0.901	21.114	12.055	12.055	0.000	0.000	0.000	0.000
173	B	193	LYS	1	0.902	0.959	22.971	-11.228	-11.228	0.000	0.000	0.000	0.000
174	B	194	MET	0	-0.039	-0.003	17.639	0.386	0.386	0.000	0.000	0.000	0.000
175	B	195	ILE	0	-0.006	-0.005	19.552	0.473	0.473	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.892	-0.952	21.084	11.864	11.864	0.000	0.000	0.000	0.000
177	B	197	VAL	0	0.003	0.005	18.915	-0.164	-0.164	0.000	0.000	0.000	0.000
178	B	198	MET	0	0.017	0.008	14.220	-0.044	-0.044	0.000	0.000	0.000	0.000
179	B	199	LYS	1	0.799	0.902	19.072	-11.831	-11.831	0.000	0.000	0.000	0.000
180	B	200	LYS	1	0.882	0.953	21.962	-12.584	-12.584	0.000	0.000	0.000	0.000
181	B	201	ARG	1	0.868	0.942	18.716	-15.603	-15.603	0.000	0.000	0.000	0.000
182	B	202	GLU	-1	-0.870	-0.931	19.434	14.056	14.056	0.000	0.000	0.000	0.000
183	B	203	TYR	0	-0.018	-0.016	14.205	0.256	0.256	0.000	0.000	0.000	0.000
184	B	204	LYS	1	0.774	0.892	11.697	-21.903	-21.903	0.000	0.000	0.000	0.000
185	B	205	MET	0	-0.039	-0.006	9.417	0.689	0.689	0.000	0.000	0.000	0.000
186	B	206	PHE	0	-0.008	0.003	5.416	-0.730	-0.730	0.000	0.000	0.000	0.000
187	B	207	SER	0	-0.009	-0.048	1.951	-8.233	-11.700	10.958	-4.377	-3.114	0.019
188	B	208	SER	0	0.018	0.024	4.532	-1.256	-1.214	-0.001	-0.015	-0.025	0.000
189	B	209	SER	0	-0.051	-0.062	7.049	1.502	1.502	0.000	0.000	0.000	0.000
190	B	210	VAL	0	-0.029	-0.006	9.434	-1.413	-1.413	0.000	0.000	0.000	0.000
191	B	211	LEU	0	-0.011	-0.003	12.161	0.065	0.065	0.000	0.000	0.000	0.000
192	B	212	PHE	0	-0.011	-0.013	14.021	-1.027	-1.027	0.000	0.000	0.000	0.000
193	B	213	VAL	0	0.017	-0.014	17.161	0.144	0.144	0.000	0.000	0.000	0.000
194	B	214	TYR	0	-0.058	-0.048	19.626	-0.641	-0.641	0.000	0.000	0.000	0.000
195	B	215	ASP	-1	-0.684	-0.809	23.297	10.163	10.163	0.000	0.000	0.000	0.000
196	B	216	SER	0	0.017	0.008	25.884	-0.401	-0.401	0.000	0.000	0.000	0.000
197	B	217	THR	0	-0.083	-0.060	28.277	-0.385	-0.385	0.000	0.000	0.000	0.000
198	B	218	THR	0	-0.081	-0.016	28.213	-0.216	-0.216	0.000	0.000	0.000	0.000
199	B	219	THR	0	0.026	0.000	30.593	-0.081	-0.081	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.042	-0.046	33.172	0.234	0.234	0.000	0.000	0.000	0.000
201	B	221	GLU	-1	-0.909	-0.951	35.357	7.708	7.708	0.000	0.000	0.000	0.000
202	B	222	ASP	-1	-0.926	-0.955	31.889	8.978	8.978	0.000	0.000	0.000	0.000
203	B	223	LYS	1	0.914	0.971	29.575	-8.944	-8.944	0.000	0.000	0.000	0.000
204	B	224	LYS	1	0.877	0.945	26.513	-9.389	-9.389	0.000	0.000	0.000	0.000
205	B	225	TYR	0	0.029	-0.005	23.626	-0.147	-0.147	0.000	0.000	0.000	0.000
206	B	226	ASN	0	0.016	0.024	19.956	0.066	0.066	0.000	0.000	0.000	0.000
207	B	227	CYS	0	0.005	0.021	18.143	0.347	0.347	0.000	0.000	0.000	0.000
208	B	228	LYS	1	0.795	0.906	16.018	-14.007	-14.007	0.000	0.000	0.000	0.000
209	B	229	MET	0	0.040	0.020	13.235	0.350	0.350	0.000	0.000	0.000	0.000
210	B	230	ILE	0	-0.022	-0.025	9.560	-1.185	-1.185	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.894	-0.957	4.830	35.264	35.275	-0.001	-0.002	-0.008	0.000
212	B	232	PHE	0	0.011	0.008	7.037	2.359	2.359	0.000	0.000	0.000	0.000
213	B	233	ALA	0	-0.010	-0.005	4.502	-0.977	-0.960	-0.001	-0.003	-0.013	0.000
214	B	234	HIS	0	0.005	-0.003	2.356	-1.856	0.904	6.768	-3.459	-6.069	-0.033
215	B	235	ASN	0	0.035	0.003	6.584	1.711	1.711	0.000	0.000	0.000	0.000
216	B	236	TRP	0	-0.033	-0.017	7.474	-2.548	-2.548	0.000	0.000	0.000	0.000
217	B	237	ILE	0	0.028	0.000	12.396	-0.779	-0.779	0.000	0.000	0.000	0.000
218	B	238	LEU	0	-0.001	-0.002	15.130	-0.430	-0.430	0.000	0.000	0.000	0.000
219	B	239	SER	0	-0.041	-0.024	17.786	-0.545	-0.545	0.000	0.000	0.000	0.000
220	B	240	GLU	-1	-1.009	-1.001	18.218	15.190	15.190	0.000	0.000	0.000	0.000
221	B	241	GLU	-1	-0.834	-0.904	13.571	23.277	23.277	0.000	0.000	0.000	0.000
222	B	242	GLU	-1	-0.950	-0.964	16.479	16.739	16.739	0.000	0.000	0.000	0.000
223	B	243	CYS	0	-0.004	-0.006	10.698	1.745	1.745	0.000	0.000	0.000	0.000
224	B	244	THR	0	0.011	0.009	13.896	-0.015	-0.015	0.000	0.000	0.000	0.000
225	B	245	VAL	0	-0.014	0.006	10.029	-0.803	-0.803	0.000	0.000	0.000	0.000
226	B	246	GLU	-1	-0.905	-0.959	13.288	19.250	19.250	0.000	0.000	0.000	0.000
227	B	247	ASP	-1	-0.745	-0.879	10.694	25.406	25.406	0.000	0.000	0.000	0.000
228	B	248	GLY	0	0.017	0.021	11.696	0.716	0.716	0.000	0.000	0.000	0.000
229	B	249	PHE	0	0.035	-0.002	10.539	-1.180	-1.180	0.000	0.000	0.000	0.000
230	B	250	LEU	0	0.022	0.005	14.029	-0.848	-0.848	0.000	0.000	0.000	0.000
231	B	251	PHE	0	-0.021	-0.013	16.835	-0.973	-0.973	0.000	0.000	0.000	0.000
232	B	252	GLY	0	0.084	0.038	14.922	-0.704	-0.704	0.000	0.000	0.000	0.000
233	B	253	LEU	0	-0.049	-0.016	15.507	-0.844	-0.844	0.000	0.000	0.000	0.000
234	B	254	ASN	0	0.004	-0.004	17.675	-1.009	-1.009	0.000	0.000	0.000	0.000
235	B	255	ASN	0	-0.041	-0.016	18.758	-1.481	-1.481	0.000	0.000	0.000	0.000
236	B	256	LEU	0	-0.014	-0.003	15.976	-0.575	-0.575	0.000	0.000	0.000	0.000
237	B	257	LYS	1	0.885	0.926	19.411	-12.325	-12.325	0.000	0.000	0.000	0.000
238	B	258	SER	0	-0.017	0.008	22.494	-0.507	-0.507	0.000	0.000	0.000	0.000
239	B	259	ILE	0	-0.001	-0.006	19.804	-0.483	-0.483	0.000	0.000	0.000	0.000
240	B	260	LEU	0	-0.014	-0.014	20.975	-0.469	-0.469	0.000	0.000	0.000	0.000
241	B	261	GLU	-1	-0.879	-0.945	24.404	10.686	10.686	0.000	0.000	0.000	0.000
242	B	262	ASP	-1	-0.839	-0.912	26.762	10.815	10.815	0.000	0.000	0.000	0.000
243	B	263	ILE	0	-0.028	-0.014	23.572	-0.378	-0.378	0.000	0.000	0.000	0.000
244	B	264	GLU	-1	-0.927	-0.962	27.832	9.626	9.626	0.000	0.000	0.000	0.000
245	B	265	ASN	0	-0.035	-0.040	30.095	-0.650	-0.650	0.000	0.000	0.000	0.000
246	B	266	GLU	-1	-0.807	-0.878	29.285	10.213	10.213	0.000	0.000	0.000	0.000
247	B	267	PHE	0	-0.007	-0.026	27.549	-0.249	-0.249	0.000	0.000	0.000	0.000
248	B	268	LYS	1	0.884	0.949	32.777	-8.914	-8.914	0.000	0.000	0.000	0.000
249	B	269	SER	0	-0.049	-0.005	36.047	-0.242	-0.242	0.000	0.000	0.000	0.000
250	B	270	LEU	0	-0.048	-0.012	32.695	-0.244	-0.244	0.000	0.000	0.000	0.000

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