FMO DATABASE

FMODB ID: 395ML

Calculation Name: 3DEL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DEL

Chain ID: B

ChEMBL ID:

UniProt ID: O84385

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:

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2793965.718128
FMO2-HF: Nuclear repulsion	2703747.256767
FMO2-HF: Total energy	-90218.461361
FMO2-MP2: Total energy	-90486.395967

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:34:GLU)

Summations of interaction energy for fragment #1(B:34: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.
6.08	3.233	16.733	-7.202	-6.682	0.058

Interaction energy analysis for fragmet #1(B:34:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.864 / q_NPA : -0.916

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	36	PHE	0	0.006	0.008	3.801	-1.168	1.750	-0.008	-1.544	-1.366	0.005
4	B	37	ILE	0	-0.019	-0.017	5.308	-4.878	-4.878	0.000	0.000	0.000	0.000
5	B	38	VAL	0	0.003	0.001	8.550	-1.901	-1.901	0.000	0.000	0.000	0.000
6	B	39	GLY	0	0.002	0.007	12.335	-0.391	-0.391	0.000	0.000	0.000	0.000
7	B	40	THR	0	0.000	-0.041	14.962	-1.195	-1.195	0.000	0.000	0.000	0.000
8	B	41	ASN	0	0.003	-0.010	18.406	-0.489	-0.489	0.000	0.000	0.000	0.000
9	B	42	ALA	0	0.025	0.023	21.339	-0.441	-0.441	0.000	0.000	0.000	0.000
10	B	43	THR	0	-0.056	-0.051	23.069	-0.531	-0.531	0.000	0.000	0.000	0.000
11	B	44	TYR	0	-0.085	-0.050	26.061	-0.426	-0.426	0.000	0.000	0.000	0.000
12	B	45	PRO	0	0.041	0.039	26.949	0.365	0.365	0.000	0.000	0.000	0.000
13	B	46	PRO	0	0.024	0.015	28.199	-0.256	-0.256	0.000	0.000	0.000	0.000
14	B	47	PHE	0	-0.023	-0.010	23.911	0.387	0.387	0.000	0.000	0.000	0.000
15	B	48	GLH	0	-0.054	-0.059	21.465	0.506	0.506	0.000	0.000	0.000	0.000
16	B	49	PHE	0	-0.034	-0.015	23.490	-0.550	-0.550	0.000	0.000	0.000	0.000
17	B	50	VAL	0	0.052	0.033	23.380	0.477	0.477	0.000	0.000	0.000	0.000
18	B	51	ASP	-1	-0.799	-0.907	24.508	12.152	12.152	0.000	0.000	0.000	0.000
19	B	52	LYS	1	0.921	0.941	26.451	-10.051	-10.051	0.000	0.000	0.000	0.000
20	B	53	ARG	1	0.902	0.958	23.631	-12.956	-12.956	0.000	0.000	0.000	0.000
21	B	54	GLY	0	-0.044	-0.014	24.148	0.181	0.181	0.000	0.000	0.000	0.000
22	B	55	GLU	-1	-0.931	-0.958	18.598	17.268	17.268	0.000	0.000	0.000	0.000
23	B	56	VAL	0	-0.017	-0.007	18.723	-0.671	-0.671	0.000	0.000	0.000	0.000
24	B	57	VAL	0	-0.030	-0.018	19.733	0.668	0.668	0.000	0.000	0.000	0.000
25	B	58	GLY	0	0.053	0.012	22.092	-0.231	-0.231	0.000	0.000	0.000	0.000
26	B	59	PHE	0	0.026	0.008	21.649	0.733	0.733	0.000	0.000	0.000	0.000
27	B	60	ASP	-1	-0.696	-0.825	19.428	15.210	15.210	0.000	0.000	0.000	0.000
28	B	61	ILE	0	-0.064	-0.016	16.990	1.273	1.273	0.000	0.000	0.000	0.000
29	B	62	ASP	-1	-0.780	-0.879	16.672	15.690	15.690	0.000	0.000	0.000	0.000
30	B	63	LEU	0	-0.007	0.002	17.354	0.589	0.589	0.000	0.000	0.000	0.000
31	B	64	ALA	0	0.000	-0.010	13.781	0.854	0.854	0.000	0.000	0.000	0.000
32	B	65	ARG	1	0.941	0.978	12.610	-17.895	-17.895	0.000	0.000	0.000	0.000
33	B	66	GLU	-1	-0.804	-0.890	12.596	18.309	18.309	0.000	0.000	0.000	0.000
34	B	67	ILE	0	-0.004	-0.007	11.680	0.560	0.560	0.000	0.000	0.000	0.000
35	B	68	SER	0	-0.103	-0.059	8.604	1.365	1.365	0.000	0.000	0.000	0.000
36	B	69	ASN	0	-0.016	-0.016	8.750	3.455	3.455	0.000	0.000	0.000	0.000
37	B	70	LYS	1	0.759	0.862	10.682	-16.038	-16.038	0.000	0.000	0.000	0.000
38	B	71	LEU	0	-0.066	-0.024	8.015	0.338	0.338	0.000	0.000	0.000	0.000
39	B	72	GLY	0	0.001	0.025	7.420	2.081	2.081	0.000	0.000	0.000	0.000
40	B	73	LYS	1	0.742	0.837	1.861	-73.584	-79.820	16.742	-5.538	-4.967	0.053
41	B	74	THR	0	0.014	0.012	3.973	-6.364	-5.893	-0.001	-0.120	-0.349	0.000
42	B	75	LEU	0	0.010	0.005	5.787	4.690	4.690	0.000	0.000	0.000	0.000
43	B	76	ASP	-1	-0.834	-0.890	7.323	36.717	36.717	0.000	0.000	0.000	0.000
44	B	77	VAL	0	0.039	0.022	9.354	0.278	0.278	0.000	0.000	0.000	0.000
45	B	78	ARG	1	0.851	0.900	7.112	-36.042	-36.042	0.000	0.000	0.000	0.000
46	B	79	GLU	-1	-0.877	-0.943	14.132	15.188	15.188	0.000	0.000	0.000	0.000
47	B	80	PHE	0	-0.050	-0.025	14.014	0.355	0.355	0.000	0.000	0.000	0.000
48	B	81	SER	0	0.048	0.032	19.678	-0.386	-0.386	0.000	0.000	0.000	0.000
49	B	82	PHE	0	0.034	0.000	21.841	0.520	0.520	0.000	0.000	0.000	0.000
50	B	83	ASP	-1	-0.902	-0.956	22.744	13.123	13.123	0.000	0.000	0.000	0.000
51	B	84	ALA	0	0.004	0.007	20.448	0.060	0.060	0.000	0.000	0.000	0.000
52	B	85	LEU	0	-0.033	0.003	17.478	1.030	1.030	0.000	0.000	0.000	0.000
53	B	86	ILE	0	0.028	0.005	17.350	1.058	1.058	0.000	0.000	0.000	0.000
54	B	87	LEU	0	0.013	0.010	18.124	0.575	0.575	0.000	0.000	0.000	0.000
55	B	88	ASN	0	0.006	-0.026	14.536	1.238	1.238	0.000	0.000	0.000	0.000
56	B	89	LEU	0	-0.016	0.016	13.016	1.516	1.516	0.000	0.000	0.000	0.000
57	B	90	LYS	1	0.842	0.894	13.781	-13.365	-13.365	0.000	0.000	0.000	0.000
58	B	91	GLN	0	-0.048	-0.019	14.700	0.361	0.361	0.000	0.000	0.000	0.000
59	B	92	HIS	0	-0.091	-0.048	9.644	2.151	2.151	0.000	0.000	0.000	0.000
60	B	93	ARG	1	0.908	0.971	9.071	-17.147	-17.147	0.000	0.000	0.000	0.000
61	B	94	ILE	0	-0.053	-0.017	9.535	1.963	1.963	0.000	0.000	0.000	0.000
62	B	95	ASP	-1	-0.797	-0.891	6.418	44.928	44.928	0.000	0.000	0.000	0.000
63	B	96	ALA	0	-0.017	-0.014	9.603	-2.014	-2.014	0.000	0.000	0.000	0.000
64	B	97	VAL	0	-0.025	-0.001	13.058	0.350	0.350	0.000	0.000	0.000	0.000
65	B	98	ILE	0	0.010	0.014	14.657	-0.574	-0.574	0.000	0.000	0.000	0.000
66	B	99	THR	0	-0.011	-0.004	18.076	0.219	0.219	0.000	0.000	0.000	0.000
67	B	100	GLY	0	0.103	0.063	21.378	-0.642	-0.642	0.000	0.000	0.000	0.000
68	B	101	MET	0	-0.072	-0.032	21.255	-0.567	-0.567	0.000	0.000	0.000	0.000
69	B	102	SER	0	0.008	0.010	24.441	-0.076	-0.076	0.000	0.000	0.000	0.000
70	B	103	ILE	0	0.044	0.025	23.976	0.322	0.322	0.000	0.000	0.000	0.000
71	B	104	THR	0	0.049	0.020	26.746	-0.340	-0.340	0.000	0.000	0.000	0.000
72	B	105	PRO	0	0.082	0.032	28.191	0.457	0.457	0.000	0.000	0.000	0.000
73	B	106	SER	0	-0.045	-0.022	29.412	0.275	0.275	0.000	0.000	0.000	0.000
74	B	107	ARG	1	0.899	0.921	24.384	-12.000	-12.000	0.000	0.000	0.000	0.000
75	B	108	LEU	0	0.004	0.004	24.325	0.511	0.511	0.000	0.000	0.000	0.000
76	B	109	LYS	1	0.894	0.967	25.268	-10.286	-10.286	0.000	0.000	0.000	0.000
77	B	110	GLU	-1	-0.885	-0.910	23.076	12.788	12.788	0.000	0.000	0.000	0.000
78	B	111	ILE	0	-0.094	-0.042	19.158	0.808	0.808	0.000	0.000	0.000	0.000
79	B	112	LEU	0	0.031	0.021	17.508	-0.681	-0.681	0.000	0.000	0.000	0.000
80	B	113	MET	0	-0.043	-0.024	19.388	0.470	0.470	0.000	0.000	0.000	0.000
81	B	114	ILE	0	-0.004	0.020	17.320	-0.510	-0.510	0.000	0.000	0.000	0.000
82	B	115	PRO	0	0.047	0.014	20.294	0.301	0.301	0.000	0.000	0.000	0.000
83	B	116	TYR	0	-0.096	-0.076	20.798	0.220	0.220	0.000	0.000	0.000	0.000
84	B	117	TYR	0	0.033	0.019	22.993	-0.167	-0.167	0.000	0.000	0.000	0.000
85	B	118	GLY	0	0.001	0.009	26.377	0.106	0.106	0.000	0.000	0.000	0.000
86	B	119	GLU	-1	-0.885	-0.938	29.821	9.458	9.458	0.000	0.000	0.000	0.000
87	B	120	GLU	-1	-0.865	-0.928	31.012	10.021	10.021	0.000	0.000	0.000	0.000
88	B	121	ILE	0	-0.032	-0.016	33.007	-0.298	-0.298	0.000	0.000	0.000	0.000
89	B	122	LYS	1	0.817	0.890	32.980	-9.346	-9.346	0.000	0.000	0.000	0.000
90	B	123	HIS	0	0.011	0.004	37.752	-0.254	-0.254	0.000	0.000	0.000	0.000
91	B	124	LEU	0	-0.006	-0.004	40.071	0.150	0.150	0.000	0.000	0.000	0.000
92	B	125	VAL	0	0.010	0.011	43.112	-0.144	-0.144	0.000	0.000	0.000	0.000
93	B	126	LEU	0	0.007	0.007	46.212	0.016	0.016	0.000	0.000	0.000	0.000
94	B	127	VAL	0	-0.004	-0.010	48.874	-0.086	-0.086	0.000	0.000	0.000	0.000
95	B	128	PHE	0	0.052	0.013	51.652	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	129	LYS	1	0.877	0.942	55.447	-5.370	-5.370	0.000	0.000	0.000	0.000
97	B	130	GLY	0	-0.012	0.001	58.820	-0.056	-0.056	0.000	0.000	0.000	0.000
98	B	131	GLU	-1	-0.912	-0.959	59.459	5.248	5.248	0.000	0.000	0.000	0.000
99	B	132	ASN	0	-0.040	-0.031	55.657	-0.042	-0.042	0.000	0.000	0.000	0.000
100	B	133	LYS	1	0.939	0.967	57.824	-5.001	-5.001	0.000	0.000	0.000	0.000
101	B	134	HIS	0	0.008	0.004	57.215	0.066	0.066	0.000	0.000	0.000	0.000
102	B	135	PRO	0	0.084	0.054	52.698	0.021	0.021	0.000	0.000	0.000	0.000
103	B	136	LEU	0	-0.004	0.035	49.206	0.087	0.087	0.000	0.000	0.000	0.000
104	B	137	PRO	0	0.036	0.007	52.081	-0.095	-0.095	0.000	0.000	0.000	0.000
105	B	138	LEU	0	0.050	-0.003	47.531	-0.109	-0.109	0.000	0.000	0.000	0.000
106	B	139	THR	0	0.018	0.008	51.619	-0.033	-0.033	0.000	0.000	0.000	0.000
107	B	140	GLN	0	-0.102	-0.037	53.601	-0.198	-0.198	0.000	0.000	0.000	0.000
108	B	141	TYR	0	-0.037	-0.021	53.140	-0.159	-0.159	0.000	0.000	0.000	0.000
109	B	142	ARG	1	0.896	0.945	56.031	-5.438	-5.438	0.000	0.000	0.000	0.000
110	B	143	SER	0	-0.034	-0.047	54.200	-0.032	-0.032	0.000	0.000	0.000	0.000
111	B	144	VAL	0	0.004	0.007	49.090	-0.061	-0.061	0.000	0.000	0.000	0.000
112	B	145	ALA	0	-0.010	0.000	50.219	0.090	0.090	0.000	0.000	0.000	0.000
113	B	146	VAL	0	0.005	-0.003	43.894	0.058	0.058	0.000	0.000	0.000	0.000
114	B	147	GLN	0	0.011	-0.002	41.987	-0.109	-0.109	0.000	0.000	0.000	0.000
115	B	148	THR	0	0.032	0.006	41.600	0.093	0.093	0.000	0.000	0.000	0.000
116	B	149	GLY	0	0.025	0.022	38.558	0.080	0.080	0.000	0.000	0.000	0.000
117	B	150	THR	0	-0.056	-0.032	36.998	0.301	0.301	0.000	0.000	0.000	0.000
118	B	151	TYR	0	-0.020	-0.044	34.954	0.065	0.065	0.000	0.000	0.000	0.000
119	B	152	GLN	0	0.078	0.023	37.246	0.109	0.109	0.000	0.000	0.000	0.000
120	B	153	GLU	-1	-0.825	-0.911	40.840	7.549	7.549	0.000	0.000	0.000	0.000
121	B	154	ALA	0	0.023	0.015	37.744	-0.118	-0.118	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.020	0.000	39.714	-0.153	-0.153	0.000	0.000	0.000	0.000
123	B	156	LEU	0	-0.001	0.000	40.893	-0.154	-0.154	0.000	0.000	0.000	0.000
124	B	157	GLN	0	-0.024	-0.019	41.246	0.002	0.002	0.000	0.000	0.000	0.000
125	B	158	SER	0	-0.103	-0.046	40.442	-0.054	-0.054	0.000	0.000	0.000	0.000
126	B	159	LEU	0	-0.050	-0.014	42.429	-0.095	-0.095	0.000	0.000	0.000	0.000
127	B	160	SER	0	-0.025	-0.030	45.808	-0.033	-0.033	0.000	0.000	0.000	0.000
128	B	161	GLU	-1	-0.935	-0.964	48.615	6.086	6.086	0.000	0.000	0.000	0.000
129	B	162	VAL	0	0.019	0.012	48.667	-0.122	-0.122	0.000	0.000	0.000	0.000
130	B	163	HIS	0	-0.029	-0.003	50.052	0.146	0.146	0.000	0.000	0.000	0.000
131	B	164	ILE	0	0.033	0.013	45.833	-0.043	-0.043	0.000	0.000	0.000	0.000
132	B	165	ARG	1	0.784	0.872	50.115	-6.120	-6.120	0.000	0.000	0.000	0.000
133	B	166	SER	0	0.016	0.009	46.014	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	167	PHE	0	-0.044	-0.025	46.939	-0.175	-0.175	0.000	0.000	0.000	0.000
135	B	168	ASP	-1	-0.818	-0.895	44.644	7.365	7.365	0.000	0.000	0.000	0.000
136	B	169	SER	0	-0.061	-0.068	43.916	0.156	0.156	0.000	0.000	0.000	0.000
137	B	170	THR	0	0.042	0.000	43.897	-0.100	-0.100	0.000	0.000	0.000	0.000
138	B	171	LEU	0	-0.001	0.005	46.363	-0.143	-0.143	0.000	0.000	0.000	0.000
139	B	172	GLU	-1	-0.839	-0.892	48.551	6.542	6.542	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.018	0.005	46.585	-0.134	-0.134	0.000	0.000	0.000	0.000
141	B	174	LEU	0	0.013	0.006	48.819	-0.128	-0.128	0.000	0.000	0.000	0.000
142	B	175	MET	0	-0.019	-0.013	51.908	-0.159	-0.159	0.000	0.000	0.000	0.000
143	B	176	GLU	-1	-0.740	-0.833	53.272	5.741	5.741	0.000	0.000	0.000	0.000
144	B	177	VAL	0	0.001	0.006	53.245	-0.131	-0.131	0.000	0.000	0.000	0.000
145	B	178	MET	0	-0.023	-0.006	55.866	-0.148	-0.148	0.000	0.000	0.000	0.000
146	B	179	HIS	0	-0.018	-0.007	58.059	-0.186	-0.186	0.000	0.000	0.000	0.000
147	B	180	GLY	0	-0.030	-0.004	59.436	-0.094	-0.094	0.000	0.000	0.000	0.000
148	B	181	LYS	1	0.846	0.936	57.648	-5.640	-5.640	0.000	0.000	0.000	0.000
149	B	182	SER	0	0.015	0.003	54.748	0.019	0.019	0.000	0.000	0.000	0.000
150	B	183	PRO	0	-0.061	-0.018	56.336	-0.029	-0.029	0.000	0.000	0.000	0.000
151	B	184	VAL	0	-0.002	0.009	52.353	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	185	ALA	0	0.005	0.005	49.389	0.013	0.013	0.000	0.000	0.000	0.000
153	B	186	VAL	0	0.007	0.009	44.364	-0.022	-0.022	0.000	0.000	0.000	0.000
154	B	187	LEU	0	-0.042	-0.016	44.055	0.074	0.074	0.000	0.000	0.000	0.000
155	B	188	GLU	-1	-0.746	-0.847	37.558	8.387	8.387	0.000	0.000	0.000	0.000
156	B	189	PRO	0	-0.010	-0.012	39.599	-0.139	-0.139	0.000	0.000	0.000	0.000
157	B	190	SER	0	-0.025	-0.040	37.835	-0.152	-0.152	0.000	0.000	0.000	0.000
158	B	191	ILE	0	0.022	0.009	38.817	-0.131	-0.131	0.000	0.000	0.000	0.000
159	B	192	ALA	0	-0.028	-0.022	41.856	-0.195	-0.195	0.000	0.000	0.000	0.000
160	B	193	GLN	0	-0.031	-0.023	42.650	-0.200	-0.200	0.000	0.000	0.000	0.000
161	B	194	VAL	0	-0.009	0.019	41.582	-0.122	-0.122	0.000	0.000	0.000	0.000
162	B	195	VAL	0	0.002	-0.021	44.753	-0.169	-0.169	0.000	0.000	0.000	0.000
163	B	196	LEU	0	0.016	0.002	47.255	-0.164	-0.164	0.000	0.000	0.000	0.000
164	B	197	LYS	1	0.818	0.917	47.615	-6.720	-6.720	0.000	0.000	0.000	0.000
165	B	198	ASP	-1	-0.871	-0.916	50.108	6.280	6.280	0.000	0.000	0.000	0.000
166	B	199	PHE	0	-0.058	-0.045	50.956	-0.123	-0.123	0.000	0.000	0.000	0.000
167	B	200	PRO	0	0.042	0.018	54.697	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	201	ALA	0	-0.055	-0.025	57.141	-0.051	-0.051	0.000	0.000	0.000	0.000
169	B	202	LEU	0	-0.042	-0.020	52.973	-0.049	-0.049	0.000	0.000	0.000	0.000
170	B	203	SER	0	-0.005	0.003	54.856	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	204	THR	0	-0.014	-0.028	49.652	0.100	0.100	0.000	0.000	0.000	0.000
172	B	205	ALA	0	-0.009	0.004	50.794	-0.110	-0.110	0.000	0.000	0.000	0.000
173	B	206	THR	0	0.009	0.007	45.248	0.049	0.049	0.000	0.000	0.000	0.000
174	B	207	ILE	0	-0.034	-0.004	45.197	-0.135	-0.135	0.000	0.000	0.000	0.000
175	B	208	ASP	-1	-0.887	-0.949	43.430	7.392	7.392	0.000	0.000	0.000	0.000
176	B	209	LEU	0	-0.055	-0.018	38.446	-0.057	-0.057	0.000	0.000	0.000	0.000
177	B	210	PRO	0	0.029	0.018	40.415	0.049	0.049	0.000	0.000	0.000	0.000
178	B	211	GLU	-1	-0.863	-0.940	34.569	9.385	9.385	0.000	0.000	0.000	0.000
179	B	212	ASP	-1	-0.953	-0.978	35.078	8.776	8.776	0.000	0.000	0.000	0.000
180	B	213	GLN	0	-0.034	-0.023	35.473	0.169	0.169	0.000	0.000	0.000	0.000
181	B	214	TRP	0	-0.034	-0.008	34.081	0.167	0.167	0.000	0.000	0.000	0.000
182	B	215	VAL	0	-0.043	-0.016	31.181	0.349	0.349	0.000	0.000	0.000	0.000
183	B	216	LEU	0	-0.057	-0.032	28.688	-0.273	-0.273	0.000	0.000	0.000	0.000
184	B	217	GLY	0	0.083	0.056	28.242	0.281	0.281	0.000	0.000	0.000	0.000
185	B	218	TYR	0	-0.031	-0.029	24.740	-0.060	-0.060	0.000	0.000	0.000	0.000
186	B	219	GLY	0	0.024	0.000	22.028	0.013	0.013	0.000	0.000	0.000	0.000
187	B	220	ILE	0	-0.046	-0.013	15.298	0.317	0.317	0.000	0.000	0.000	0.000
188	B	221	GLY	0	0.005	0.001	18.077	-0.335	-0.335	0.000	0.000	0.000	0.000
189	B	222	VAL	0	0.003	-0.024	13.353	1.635	1.635	0.000	0.000	0.000	0.000
190	B	223	ALA	0	0.039	0.026	14.014	-1.328	-1.328	0.000	0.000	0.000	0.000
191	B	224	SER	0	0.050	-0.003	15.784	0.256	0.256	0.000	0.000	0.000	0.000
192	B	225	ASP	-1	-0.881	-0.918	15.215	19.785	19.785	0.000	0.000	0.000	0.000
193	B	226	ARG	1	0.821	0.901	7.549	-31.961	-31.961	0.000	0.000	0.000	0.000
194	B	227	PRO	0	0.062	0.025	14.350	0.583	0.583	0.000	0.000	0.000	0.000
195	B	228	ALA	0	0.012	0.001	13.244	-0.122	-0.122	0.000	0.000	0.000	0.000
196	B	229	LEU	0	-0.044	-0.025	8.764	0.509	0.509	0.000	0.000	0.000	0.000
197	B	230	ALA	0	0.069	0.030	11.992	-0.023	-0.023	0.000	0.000	0.000	0.000
198	B	231	LEU	0	0.009	0.015	15.305	-0.580	-0.580	0.000	0.000	0.000	0.000
199	B	232	LYS	1	0.934	0.966	8.370	-29.390	-29.390	0.000	0.000	0.000	0.000
200	B	233	ILE	0	0.014	0.007	11.616	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	234	GLU	-1	-0.828	-0.904	14.436	13.539	13.539	0.000	0.000	0.000	0.000
202	B	235	ALA	0	-0.034	-0.019	16.015	-0.660	-0.660	0.000	0.000	0.000	0.000
203	B	236	ALA	0	-0.001	0.001	14.026	-0.533	-0.533	0.000	0.000	0.000	0.000
204	B	237	VAL	0	0.019	0.002	16.186	-0.650	-0.650	0.000	0.000	0.000	0.000
205	B	238	GLN	0	-0.079	-0.048	19.008	-0.959	-0.959	0.000	0.000	0.000	0.000
206	B	239	GLU	-1	-0.850	-0.891	17.840	14.863	14.863	0.000	0.000	0.000	0.000
207	B	240	ILE	0	0.044	0.006	16.274	-0.446	-0.446	0.000	0.000	0.000	0.000
208	B	241	ARG	1	0.912	0.960	20.566	-13.333	-13.333	0.000	0.000	0.000	0.000
209	B	242	LYS	1	0.792	0.900	21.416	-13.939	-13.939	0.000	0.000	0.000	0.000
210	B	243	GLU	-1	-0.844	-0.918	20.085	14.014	14.014	0.000	0.000	0.000	0.000
211	B	244	GLY	0	0.001	0.012	24.205	-0.218	-0.218	0.000	0.000	0.000	0.000
212	B	245	VAL	0	0.047	0.025	20.106	-0.192	-0.192	0.000	0.000	0.000	0.000
213	B	246	LEU	0	-0.047	-0.023	21.938	0.066	0.066	0.000	0.000	0.000	0.000
214	B	247	ALA	0	0.063	0.029	24.167	-0.150	-0.150	0.000	0.000	0.000	0.000
215	B	248	GLU	-1	-0.943	-0.966	24.962	11.384	11.384	0.000	0.000	0.000	0.000
216	B	249	LEU	0	-0.059	-0.033	20.348	-0.170	-0.170	0.000	0.000	0.000	0.000
217	B	250	GLU	-1	-0.894	-0.965	25.069	11.038	11.038	0.000	0.000	0.000	0.000
218	B	251	GLN	0	-0.023	0.001	28.001	-0.406	-0.406	0.000	0.000	0.000	0.000
219	B	252	LYS	1	0.810	0.900	22.386	-13.255	-13.255	0.000	0.000	0.000	0.000
220	B	253	TRP	0	-0.078	-0.051	22.849	-0.270	-0.270	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.023	0.017	28.268	-0.079	-0.079	0.000	0.000	0.000	0.000
222	B	255	LEU	0	-0.004	-0.004	26.403	-0.216	-0.216	0.000	0.000	0.000	0.000
223	B	256	ASN	0	-0.031	-0.022	30.856	-0.014	-0.014	0.000	0.000	0.000	0.000
224	B	257	ASN	0	-0.050	-0.024	34.147	-0.412	-0.412	0.000	0.000	0.000	0.000
225	B	258	LEU	0	-0.024	0.006	30.692	-0.037	-0.037	0.000	0.000	0.000	0.000
226	B	259	GLU	-1	-0.871	-0.930	33.879	8.487	8.487	0.000	0.000	0.000	0.000
227	B	260	HIS	0	-0.039	-0.015	33.181	-0.123	-0.123	0.000	0.000	0.000	0.000
228	B	261	HIS	0	0.017	0.008	32.425	0.614	0.614	0.000	0.000	0.000	0.000
229	B	262	HIS	1	0.843	0.907	29.713	-10.576	-10.576	0.000	0.000	0.000	0.000
230	B	263	HIS	0	0.085	0.058	29.354	-0.277	-0.277	0.000	0.000	0.000	0.000
231	B	264	HIS	1	0.877	0.959	25.915	-12.186	-12.186	0.000	0.000	0.000	0.000
232	B	265	HIS	0	0.037	0.026	28.094	0.418	0.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:GLU)