FMO DATABASE

FMODB ID: G5JN1

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	OptAll
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	-3652842.772098
FMO2-HF: Nuclear repulsion	3548087.30646
FMO2-HF: Total energy	-104755.465638
FMO2-MP2: Total energy	-105058.557943

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.
-189.508	-192.22	50.491	-23.674	-24.101	0.131

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 : -0.738 / q_NPA : -0.859

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	-0.034	-0.002	2.347	-11.097	-7.862	1.257	-1.785	-2.707	0.001
4	B	24	LEU	0	0.019	0.007	4.616	0.042	0.184	-0.001	-0.023	-0.118	0.000
5	B	25	TYR	0	0.009	0.020	6.407	-1.653	-1.653	0.000	0.000	0.000	0.000
6	B	26	PHE	0	0.047	0.007	8.097	-0.677	-0.677	0.000	0.000	0.000	0.000
7	B	27	GLN	0	-0.027	-0.013	8.730	0.079	0.079	0.000	0.000	0.000	0.000
8	B	28	GLY	0	0.001	-0.004	11.116	0.646	0.646	0.000	0.000	0.000	0.000
9	B	29	SER	0	0.013	0.010	12.487	-0.318	-0.318	0.000	0.000	0.000	0.000
10	B	30	PHE	0	-0.022	-0.001	14.846	-0.617	-0.617	0.000	0.000	0.000	0.000
11	B	31	THR	0	-0.027	-0.022	18.649	0.207	0.207	0.000	0.000	0.000	0.000
12	B	32	ASP	-1	-0.833	-0.898	21.240	10.763	10.763	0.000	0.000	0.000	0.000
13	B	33	GLY	0	0.037	0.010	24.273	-0.200	-0.200	0.000	0.000	0.000	0.000
14	B	34	GLN	0	-0.050	-0.024	24.776	0.069	0.069	0.000	0.000	0.000	0.000
15	B	35	TYR	0	-0.003	-0.005	22.202	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	36	LEU	0	-0.019	-0.006	16.218	-0.111	-0.111	0.000	0.000	0.000	0.000
17	B	37	LEU	0	0.009	0.014	17.669	-0.055	-0.055	0.000	0.000	0.000	0.000
18	B	38	LYS	1	0.853	0.926	7.952	-24.868	-24.868	0.000	0.000	0.000	0.000
19	B	39	PRO	0	0.013	0.009	11.124	-0.324	-0.324	0.000	0.000	0.000	0.000
20	B	40	CYS	0	-0.067	-0.044	10.741	1.535	1.535	0.000	0.000	0.000	0.000
21	B	41	LEU	0	-0.040	-0.024	6.294	0.249	0.249	0.000	0.000	0.000	0.000
22	B	42	SER	0	-0.030	-0.008	6.978	0.357	0.357	0.000	0.000	0.000	0.000
23	B	43	HIS	0	0.006	-0.013	9.091	-1.090	-1.090	0.000	0.000	0.000	0.000
24	B	44	ARG	1	0.764	0.847	7.788	-27.985	-27.985	0.000	0.000	0.000	0.000
25	B	45	GLU	-1	-0.784	-0.877	9.257	22.437	22.437	0.000	0.000	0.000	0.000
26	B	46	ARG	1	0.773	0.840	11.056	-18.570	-18.570	0.000	0.000	0.000	0.000
27	B	47	ASP	-1	-0.778	-0.879	14.137	16.361	16.361	0.000	0.000	0.000	0.000
28	B	48	PHE	0	0.040	0.028	13.303	-0.705	-0.705	0.000	0.000	0.000	0.000
29	B	49	TYR	0	0.009	-0.018	13.327	-1.307	-1.307	0.000	0.000	0.000	0.000
30	B	50	LEU	0	-0.061	-0.042	17.179	-1.030	-1.030	0.000	0.000	0.000	0.000
31	B	51	HIS	0	-0.021	0.009	18.422	-0.638	-0.638	0.000	0.000	0.000	0.000
32	B	52	ILE	0	-0.017	-0.006	18.161	-0.758	-0.758	0.000	0.000	0.000	0.000
33	B	53	LYS	1	0.819	0.897	20.829	-12.135	-12.135	0.000	0.000	0.000	0.000
34	B	54	ASP	-1	-0.837	-0.902	23.063	10.671	10.671	0.000	0.000	0.000	0.000
35	B	55	ASP	-1	-0.725	-0.843	23.412	11.293	11.293	0.000	0.000	0.000	0.000
36	B	56	LYS	1	0.752	0.874	25.254	-10.665	-10.665	0.000	0.000	0.000	0.000
37	B	57	GLU	-1	-0.802	-0.872	23.924	11.061	11.061	0.000	0.000	0.000	0.000
38	B	58	TRP	0	0.047	0.021	16.153	0.362	0.362	0.000	0.000	0.000	0.000
39	B	59	THR	0	-0.053	-0.053	21.610	-0.141	-0.141	0.000	0.000	0.000	0.000
40	B	60	GLY	0	-0.040	-0.013	23.674	-0.180	-0.180	0.000	0.000	0.000	0.000
41	B	61	THR	0	-0.019	-0.025	23.208	-0.195	-0.195	0.000	0.000	0.000	0.000
42	B	62	GLY	0	0.008	0.004	23.333	-0.160	-0.160	0.000	0.000	0.000	0.000
43	B	63	ILE	0	0.034	0.020	18.878	0.123	0.123	0.000	0.000	0.000	0.000
44	B	64	ILE	0	0.050	0.026	15.733	0.753	0.753	0.000	0.000	0.000	0.000
45	B	65	PRO	0	-0.029	-0.019	15.318	-0.884	-0.884	0.000	0.000	0.000	0.000
46	B	66	LYS	1	0.879	0.940	18.543	-11.218	-11.218	0.000	0.000	0.000	0.000
47	B	67	PHE	0	0.065	0.026	17.548	0.184	0.184	0.000	0.000	0.000	0.000
48	B	68	TYR	0	-0.049	-0.049	20.267	-0.780	-0.780	0.000	0.000	0.000	0.000
49	B	69	GLY	0	0.018	0.011	20.939	-0.562	-0.562	0.000	0.000	0.000	0.000
50	B	70	VAL	0	-0.010	-0.001	17.799	0.643	0.643	0.000	0.000	0.000	0.000
51	B	71	GLU	-1	-0.825	-0.883	19.413	11.610	11.610	0.000	0.000	0.000	0.000
52	B	72	LEU	0	0.002	0.002	19.536	0.786	0.786	0.000	0.000	0.000	0.000
53	B	73	HIS	0	-0.035	-0.027	20.430	-0.736	-0.736	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.758	-0.868	20.886	12.912	12.912	0.000	0.000	0.000	0.000
55	B	75	PHE	0	-0.058	-0.043	19.808	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	76	GLY	0	-0.025	-0.007	22.354	0.115	0.115	0.000	0.000	0.000	0.000
57	B	77	PHE	0	-0.145	-0.082	16.814	0.106	0.106	0.000	0.000	0.000	0.000
58	B	78	GLY	0	-0.001	0.001	21.576	0.079	0.079	0.000	0.000	0.000	0.000
59	B	79	GLU	-1	-0.949	-0.976	21.137	12.096	12.096	0.000	0.000	0.000	0.000
60	B	80	LEU	0	-0.026	0.000	15.289	0.634	0.634	0.000	0.000	0.000	0.000
61	B	81	GLU	-1	-0.753	-0.857	15.564	16.511	16.511	0.000	0.000	0.000	0.000
62	B	82	PHE	0	-0.006	-0.012	15.088	1.209	1.209	0.000	0.000	0.000	0.000
63	B	83	ILE	0	0.019	0.008	13.449	-0.709	-0.709	0.000	0.000	0.000	0.000
64	B	84	ARG	1	0.760	0.867	16.915	-11.591	-11.591	0.000	0.000	0.000	0.000
65	B	85	MET	0	-0.017	0.004	15.475	-0.213	-0.213	0.000	0.000	0.000	0.000
66	B	86	GLU	-1	-0.847	-0.934	18.960	11.712	11.712	0.000	0.000	0.000	0.000
67	B	87	ASN	0	-0.002	0.001	19.062	0.857	0.857	0.000	0.000	0.000	0.000
68	B	88	LEU	0	-0.006	-0.014	16.147	-0.617	-0.617	0.000	0.000	0.000	0.000
69	B	89	MET	0	0.017	0.016	18.093	-0.366	-0.366	0.000	0.000	0.000	0.000
70	B	90	TYR	0	0.040	0.024	22.009	-0.502	-0.502	0.000	0.000	0.000	0.000
71	B	91	LYS	1	0.891	0.938	24.844	-9.322	-9.322	0.000	0.000	0.000	0.000
72	B	92	TYR	0	-0.031	-0.015	22.352	-0.430	-0.430	0.000	0.000	0.000	0.000
73	B	93	LYS	1	0.821	0.897	26.481	-8.610	-8.610	0.000	0.000	0.000	0.000
74	B	94	ARG	1	0.841	0.920	26.805	-8.952	-8.952	0.000	0.000	0.000	0.000
75	B	95	PRO	0	0.007	0.013	21.437	-0.096	-0.096	0.000	0.000	0.000	0.000
76	B	96	PHE	0	-0.037	0.006	21.430	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	97	VAL	0	0.029	-0.003	15.024	0.055	0.055	0.000	0.000	0.000	0.000
78	B	98	LEU	0	0.019	0.001	14.873	-0.127	-0.127	0.000	0.000	0.000	0.000
79	B	99	ASP	-1	-0.791	-0.860	8.541	22.327	22.327	0.000	0.000	0.000	0.000
80	B	100	LEU	0	-0.016	-0.015	11.479	0.007	0.007	0.000	0.000	0.000	0.000
81	B	101	LYS	1	0.817	0.895	3.858	-30.827	-30.660	0.001	-0.025	-0.142	0.000
82	B	102	ILE	0	-0.057	-0.034	8.340	-1.007	-1.007	0.000	0.000	0.000	0.000
83	B	103	GLY	0	0.076	0.044	8.284	1.835	1.835	0.000	0.000	0.000	0.000
84	B	104	THR	0	-0.066	-0.046	10.320	-0.384	-0.384	0.000	0.000	0.000	0.000
85	B	105	GLN	0	-0.109	-0.051	8.647	-2.601	-2.601	0.000	0.000	0.000	0.000
86	B	106	THR	0	-0.049	-0.058	3.923	1.105	1.195	-0.001	-0.038	-0.051	0.000
87	B	107	TRP	0	-0.025	0.011	3.822	9.036	9.890	0.002	-0.259	-0.597	0.000
88	B	108	ASP	-1	-0.711	-0.842	4.629	37.458	37.533	-0.001	-0.010	-0.062	0.000
89	B	109	PRO	0	-0.007	-0.026	6.300	3.635	3.635	0.000	0.000	0.000	0.000
90	B	110	GLU	-1	-0.828	-0.869	6.479	28.343	28.343	0.000	0.000	0.000	0.000
91	B	111	THR	0	-0.077	-0.036	1.711	-13.472	-17.429	13.206	-5.244	-4.005	0.052
92	B	112	ALA	0	0.013	0.008	3.687	-11.842	-11.736	0.016	0.059	-0.181	0.002
93	B	113	SER	0	0.051	0.008	6.240	4.182	4.182	0.000	0.000	0.000	0.000
94	B	114	SER	0	-0.039	-0.027	8.570	0.726	0.726	0.000	0.000	0.000	0.000
95	B	115	LYS	1	0.960	0.981	2.747	-79.289	-76.443	0.578	-1.521	-1.903	0.018
96	B	116	MET	0	0.037	0.034	5.861	0.528	0.528	0.000	0.000	0.000	0.000
97	B	117	LYS	1	0.962	0.979	7.428	-27.291	-27.291	0.000	0.000	0.000	0.000
98	B	118	LYS	1	0.856	0.905	6.419	-46.264	-46.264	0.000	0.000	0.000	0.000
99	B	119	ARG	1	0.786	0.872	1.653	-124.043	-131.977	24.946	-9.231	-7.781	0.112
100	B	120	LEU	0	0.079	0.042	7.105	-3.875	-3.875	0.000	0.000	0.000	0.000
101	B	121	VAL	0	0.024	0.033	10.714	-2.618	-2.618	0.000	0.000	0.000	0.000
102	B	122	VAL	0	0.004	0.020	8.390	-2.034	-2.034	0.000	0.000	0.000	0.000
103	B	123	ASP	-1	-0.714	-0.816	8.112	34.287	34.287	0.000	0.000	0.000	0.000
104	B	124	SER	0	-0.054	-0.018	10.706	-2.342	-2.342	0.000	0.000	0.000	0.000
105	B	125	THR	0	-0.051	-0.043	13.669	-1.381	-1.381	0.000	0.000	0.000	0.000
106	B	126	SER	0	-0.004	-0.025	11.930	-0.873	-0.873	0.000	0.000	0.000	0.000
107	B	127	THR	0	-0.018	-0.042	14.444	-0.086	-0.086	0.000	0.000	0.000	0.000
108	B	128	THR	0	-0.049	0.013	9.537	-0.207	-0.207	0.000	0.000	0.000	0.000
109	B	129	THR	0	0.019	-0.026	12.474	-0.454	-0.454	0.000	0.000	0.000	0.000
110	B	130	SER	0	-0.041	-0.018	14.870	-0.553	-0.553	0.000	0.000	0.000	0.000
111	B	131	LEU	0	-0.020	-0.011	16.109	-1.028	-1.028	0.000	0.000	0.000	0.000
112	B	132	GLY	0	0.060	0.037	13.166	-0.482	-0.482	0.000	0.000	0.000	0.000
113	B	133	VAL	0	-0.001	0.007	11.955	0.532	0.532	0.000	0.000	0.000	0.000
114	B	134	ARG	1	0.798	0.909	6.084	-31.365	-31.365	0.000	0.000	0.000	0.000
115	B	135	PHE	0	0.028	0.002	11.215	0.306	0.306	0.000	0.000	0.000	0.000
116	B	136	SER	0	-0.067	-0.047	7.688	1.932	1.932	0.000	0.000	0.000	0.000
117	B	137	GLY	0	0.013	-0.006	9.752	0.838	0.838	0.000	0.000	0.000	0.000
118	B	138	MET	0	-0.063	-0.005	12.440	-0.479	-0.479	0.000	0.000	0.000	0.000
119	B	139	GLU	-1	-0.870	-0.929	16.001	13.257	13.257	0.000	0.000	0.000	0.000
120	B	140	ARG	1	0.842	0.909	18.847	-11.222	-11.222	0.000	0.000	0.000	0.000
121	B	141	ASN	0	-0.055	-0.038	22.590	-0.406	-0.406	0.000	0.000	0.000	0.000
122	B	142	ILE	0	-0.003	0.006	25.364	-0.234	-0.234	0.000	0.000	0.000	0.000
123	B	143	GLY	0	0.012	0.004	28.015	-0.325	-0.325	0.000	0.000	0.000	0.000
124	B	144	GLU	-1	-0.877	-0.924	30.090	8.821	8.821	0.000	0.000	0.000	0.000
125	B	145	GLU	-1	-0.946	-0.964	29.178	9.286	9.286	0.000	0.000	0.000	0.000
126	B	146	LYS	1	0.913	0.950	24.616	-10.655	-10.655	0.000	0.000	0.000	0.000
127	B	147	PRO	0	0.033	0.021	21.688	-0.081	-0.081	0.000	0.000	0.000	0.000
128	B	148	ILE	0	-0.009	0.005	22.203	0.234	0.234	0.000	0.000	0.000	0.000
129	B	149	LEU	0	-0.008	-0.009	17.572	0.325	0.325	0.000	0.000	0.000	0.000
130	B	150	TYR	0	0.020	0.010	17.012	-0.289	-0.289	0.000	0.000	0.000	0.000
131	B	151	SER	0	0.030	-0.002	13.482	1.182	1.182	0.000	0.000	0.000	0.000
132	B	152	ARG	1	1.031	1.006	7.525	-25.690	-25.690	0.000	0.000	0.000	0.000
133	B	153	TYR	0	-0.003	-0.009	9.785	1.004	1.004	0.000	0.000	0.000	0.000
134	B	154	LEU	0	0.048	0.050	12.740	-0.310	-0.310	0.000	0.000	0.000	0.000
135	B	155	CYS	0	-0.091	-0.042	11.068	-0.157	-0.157	0.000	0.000	0.000	0.000
136	B	156	THR	0	0.031	0.006	12.354	0.335	0.335	0.000	0.000	0.000	0.000
137	B	157	HIS	0	-0.147	-0.081	15.062	-0.729	-0.729	0.000	0.000	0.000	0.000
138	B	158	GLU	-1	-0.826	-0.903	18.283	14.252	14.252	0.000	0.000	0.000	0.000
139	B	159	VAL	0	-0.061	-0.039	15.827	-0.547	-0.547	0.000	0.000	0.000	0.000
140	B	160	ASN	0	-0.015	0.020	16.633	-0.101	-0.101	0.000	0.000	0.000	0.000
141	B	161	THR	0	0.012	0.003	17.647	-0.318	-0.318	0.000	0.000	0.000	0.000
142	B	162	ARG	1	0.901	0.912	19.904	-11.659	-11.659	0.000	0.000	0.000	0.000
143	B	163	ASP	-1	-0.863	-0.922	21.083	10.764	10.764	0.000	0.000	0.000	0.000
144	B	164	SER	0	0.008	0.012	20.150	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	165	LEU	0	0.011	-0.007	15.764	0.005	0.005	0.000	0.000	0.000	0.000
146	B	166	LYS	1	0.829	0.905	19.263	-10.627	-10.627	0.000	0.000	0.000	0.000
147	B	167	GLU	-1	-0.808	-0.890	22.425	10.351	10.351	0.000	0.000	0.000	0.000
148	B	168	TYR	0	0.002	-0.008	18.261	-0.073	-0.073	0.000	0.000	0.000	0.000
149	B	169	ILE	0	0.011	0.009	17.947	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	170	LYS	1	0.755	0.852	20.576	-10.643	-10.643	0.000	0.000	0.000	0.000
151	B	171	LEU	0	-0.036	-0.016	21.736	-0.361	-0.361	0.000	0.000	0.000	0.000
152	B	172	PHE	0	0.035	0.011	19.523	-0.188	-0.188	0.000	0.000	0.000	0.000
153	B	173	PHE	0	0.006	0.008	21.663	-0.303	-0.303	0.000	0.000	0.000	0.000
154	B	174	ASN	0	-0.027	0.005	24.798	-0.491	-0.491	0.000	0.000	0.000	0.000
155	B	175	ASP	-1	-0.730	-0.858	26.145	9.251	9.251	0.000	0.000	0.000	0.000
156	B	176	GLY	0	0.029	0.007	28.043	0.012	0.012	0.000	0.000	0.000	0.000
157	B	177	LYS	1	0.863	0.930	30.033	-8.094	-8.094	0.000	0.000	0.000	0.000
158	B	178	LYS	1	0.804	0.893	31.751	-8.758	-8.758	0.000	0.000	0.000	0.000
159	B	179	TYR	0	0.059	0.034	27.698	0.307	0.307	0.000	0.000	0.000	0.000
160	B	180	ARG	1	0.730	0.846	27.516	-9.391	-9.391	0.000	0.000	0.000	0.000
161	B	181	LYS	1	0.885	0.929	28.664	-7.885	-7.885	0.000	0.000	0.000	0.000
162	B	182	GLU	-1	-0.803	-0.886	30.358	8.832	8.832	0.000	0.000	0.000	0.000
163	B	183	LEU	0	-0.020	-0.011	26.183	-0.014	-0.014	0.000	0.000	0.000	0.000
164	B	184	VAL	0	-0.003	0.009	25.423	0.233	0.233	0.000	0.000	0.000	0.000
165	B	185	PRO	0	0.066	0.023	25.873	0.298	0.298	0.000	0.000	0.000	0.000
166	B	186	TYR	0	-0.011	0.008	22.619	0.191	0.191	0.000	0.000	0.000	0.000
167	B	187	PHE	0	-0.008	-0.020	20.223	0.208	0.208	0.000	0.000	0.000	0.000
168	B	188	ILE	0	0.014	0.015	22.169	0.435	0.435	0.000	0.000	0.000	0.000
169	B	189	SER	0	0.000	0.007	23.957	0.183	0.183	0.000	0.000	0.000	0.000
170	B	190	GLN	0	-0.031	-0.034	20.898	-0.362	-0.362	0.000	0.000	0.000	0.000
171	B	191	LEU	0	0.047	0.016	17.535	0.388	0.388	0.000	0.000	0.000	0.000
172	B	192	ASP	-1	-0.790	-0.882	20.638	11.037	11.037	0.000	0.000	0.000	0.000
173	B	193	LYS	1	0.803	0.905	22.562	-10.832	-10.832	0.000	0.000	0.000	0.000
174	B	194	MET	0	-0.049	-0.005	17.431	0.330	0.330	0.000	0.000	0.000	0.000
175	B	195	ILE	0	-0.006	-0.005	19.161	0.409	0.409	0.000	0.000	0.000	0.000
176	B	196	GLU	-1	-0.829	-0.905	20.806	10.931	10.931	0.000	0.000	0.000	0.000
177	B	197	VAL	0	0.009	0.019	19.007	-0.115	-0.115	0.000	0.000	0.000	0.000
178	B	198	MET	0	0.018	0.007	14.046	0.075	0.075	0.000	0.000	0.000	0.000
179	B	199	LYS	1	0.730	0.845	18.909	-10.780	-10.780	0.000	0.000	0.000	0.000
180	B	200	LYS	1	0.797	0.892	21.857	-11.613	-11.613	0.000	0.000	0.000	0.000
181	B	201	ARG	1	0.804	0.890	18.471	-14.962	-14.962	0.000	0.000	0.000	0.000
182	B	202	GLU	-1	-0.864	-0.935	19.375	13.015	13.015	0.000	0.000	0.000	0.000
183	B	203	TYR	0	-0.037	-0.039	14.758	0.234	0.234	0.000	0.000	0.000	0.000
184	B	204	LYS	1	0.749	0.873	12.185	-19.328	-19.328	0.000	0.000	0.000	0.000
185	B	205	MET	0	-0.042	-0.013	9.445	0.585	0.585	0.000	0.000	0.000	0.000
186	B	206	PHE	0	0.042	0.020	6.412	0.041	0.041	0.000	0.000	0.000	0.000
187	B	207	SER	0	0.004	-0.026	1.959	-3.458	-5.315	8.089	-3.405	-2.827	-0.027
188	B	208	SER	0	-0.002	0.022	3.967	-0.357	-0.181	-0.001	-0.087	-0.088	0.000
189	B	209	SER	0	-0.044	-0.037	6.884	0.525	0.525	0.000	0.000	0.000	0.000
190	B	210	VAL	0	-0.008	0.001	9.304	-0.847	-0.847	0.000	0.000	0.000	0.000
191	B	211	LEU	0	-0.006	0.005	12.306	-0.030	-0.030	0.000	0.000	0.000	0.000
192	B	212	PHE	0	0.001	-0.005	14.067	-0.951	-0.951	0.000	0.000	0.000	0.000
193	B	213	VAL	0	0.009	-0.011	17.334	0.191	0.191	0.000	0.000	0.000	0.000
194	B	214	TYR	0	-0.054	-0.046	19.836	-0.600	-0.600	0.000	0.000	0.000	0.000
195	B	215	ASP	-1	-0.679	-0.796	23.580	9.782	9.782	0.000	0.000	0.000	0.000
196	B	216	SER	0	0.029	0.009	26.304	-0.366	-0.366	0.000	0.000	0.000	0.000
197	B	217	THR	0	-0.102	-0.068	28.365	-0.397	-0.397	0.000	0.000	0.000	0.000
198	B	218	THR	0	-0.045	-0.023	28.287	-0.200	-0.200	0.000	0.000	0.000	0.000
199	B	219	THR	0	-0.011	-0.045	30.849	-0.046	-0.046	0.000	0.000	0.000	0.000
200	B	220	LEU	0	-0.016	-0.022	33.237	0.223	0.223	0.000	0.000	0.000	0.000
201	B	221	GLU	-1	-0.837	-0.890	35.752	7.607	7.607	0.000	0.000	0.000	0.000
202	B	222	ASP	-1	-0.771	-0.871	31.954	8.904	8.904	0.000	0.000	0.000	0.000
203	B	223	LYS	1	0.815	0.924	30.207	-8.437	-8.437	0.000	0.000	0.000	0.000
204	B	224	LYS	1	0.783	0.890	26.742	-9.161	-9.161	0.000	0.000	0.000	0.000
205	B	225	TYR	0	0.056	0.016	23.965	-0.109	-0.109	0.000	0.000	0.000	0.000
206	B	226	ASN	0	-0.033	0.011	20.704	-0.046	-0.046	0.000	0.000	0.000	0.000
207	B	227	CYS	0	-0.018	0.000	17.696	0.288	0.288	0.000	0.000	0.000	0.000
208	B	228	LYS	1	0.808	0.920	16.093	-13.216	-13.216	0.000	0.000	0.000	0.000
209	B	229	MET	0	0.036	0.025	13.103	0.283	0.283	0.000	0.000	0.000	0.000
210	B	230	ILE	0	-0.027	-0.022	9.947	-0.690	-0.690	0.000	0.000	0.000	0.000
211	B	231	ASP	-1	-0.829	-0.927	5.319	33.386	33.386	0.000	0.000	0.000	0.000
212	B	232	PHE	0	0.035	0.023	6.866	2.023	2.023	0.000	0.000	0.000	0.000
213	B	233	ALA	0	-0.027	-0.016	4.691	-0.713	-0.670	-0.001	-0.005	-0.037	0.000
214	B	234	HIS	0	-0.009	-0.023	2.682	0.736	4.038	2.401	-2.100	-3.602	-0.027
215	B	235	ASN	0	0.014	-0.003	6.122	0.369	0.369	0.000	0.000	0.000	0.000
216	B	236	TRP	0	-0.014	-0.023	8.149	-1.073	-1.073	0.000	0.000	0.000	0.000
217	B	237	ILE	0	0.009	-0.014	12.415	-0.752	-0.752	0.000	0.000	0.000	0.000
218	B	238	LEU	0	-0.019	-0.006	15.427	-0.288	-0.288	0.000	0.000	0.000	0.000
219	B	239	SER	0	-0.058	-0.044	18.337	-0.448	-0.448	0.000	0.000	0.000	0.000
220	B	240	GLU	-1	-0.870	-0.910	19.120	13.634	13.634	0.000	0.000	0.000	0.000
221	B	241	GLU	-1	-0.813	-0.867	13.808	21.666	21.666	0.000	0.000	0.000	0.000
222	B	242	GLU	-1	-0.939	-0.968	17.376	15.827	15.827	0.000	0.000	0.000	0.000
223	B	243	CYS	0	-0.022	-0.010	11.539	1.572	1.572	0.000	0.000	0.000	0.000
224	B	244	THR	0	0.008	0.013	14.750	0.016	0.016	0.000	0.000	0.000	0.000
225	B	245	VAL	0	-0.005	0.001	10.819	-0.743	-0.743	0.000	0.000	0.000	0.000
226	B	246	GLU	-1	-0.794	-0.872	14.045	17.077	17.077	0.000	0.000	0.000	0.000
227	B	247	ASP	-1	-0.741	-0.866	10.383	21.806	21.806	0.000	0.000	0.000	0.000
228	B	248	GLY	0	0.032	0.025	11.454	0.523	0.523	0.000	0.000	0.000	0.000
229	B	249	PHE	0	0.015	-0.018	9.822	-1.066	-1.066	0.000	0.000	0.000	0.000
230	B	250	LEU	0	0.020	0.008	13.223	-0.588	-0.588	0.000	0.000	0.000	0.000
231	B	251	PHE	0	-0.008	0.001	16.301	-0.784	-0.784	0.000	0.000	0.000	0.000
232	B	252	GLY	0	0.089	0.036	14.162	-0.505	-0.505	0.000	0.000	0.000	0.000
233	B	253	LEU	0	-0.048	-0.015	15.136	-0.593	-0.593	0.000	0.000	0.000	0.000
234	B	254	ASN	0	-0.001	-0.002	17.126	-0.690	-0.690	0.000	0.000	0.000	0.000
235	B	255	ASN	0	-0.035	-0.032	18.078	-1.225	-1.225	0.000	0.000	0.000	0.000
236	B	256	LEU	0	-0.021	-0.004	15.290	-0.386	-0.386	0.000	0.000	0.000	0.000
237	B	257	LYS	1	0.820	0.900	18.682	-11.105	-11.105	0.000	0.000	0.000	0.000
238	B	258	SER	0	0.030	0.028	21.850	-0.372	-0.372	0.000	0.000	0.000	0.000
239	B	259	ILE	0	-0.013	-0.007	19.107	-0.374	-0.374	0.000	0.000	0.000	0.000
240	B	260	LEU	0	-0.008	-0.008	20.737	-0.398	-0.398	0.000	0.000	0.000	0.000
241	B	261	GLU	-1	-0.866	-0.948	23.941	10.068	10.068	0.000	0.000	0.000	0.000
242	B	262	ASP	-1	-0.842	-0.894	26.105	10.157	10.157	0.000	0.000	0.000	0.000
243	B	263	ILE	0	-0.016	-0.001	22.976	-0.340	-0.340	0.000	0.000	0.000	0.000
244	B	264	GLU	-1	-0.874	-0.935	27.229	8.786	8.786	0.000	0.000	0.000	0.000
245	B	265	ASN	0	-0.021	-0.019	29.635	-0.629	-0.629	0.000	0.000	0.000	0.000
246	B	266	GLU	-1	-0.776	-0.865	28.174	9.789	9.789	0.000	0.000	0.000	0.000
247	B	267	PHE	0	0.008	-0.010	27.070	-0.262	-0.262	0.000	0.000	0.000	0.000
248	B	268	LYS	1	0.788	0.887	32.234	-8.854	-8.854	0.000	0.000	0.000	0.000
249	B	269	SER	0	-0.046	-0.018	34.910	-0.223	-0.223	0.000	0.000	0.000	0.000
250	B	270	LEU	0	-0.013	0.012	32.226	-0.206	-0.206	0.000	0.000	0.000	0.000

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