FMO DATABASE

FMODB ID: LZ2V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2803392.914777
FMO2-HF: Nuclear repulsion	2713174.099692
FMO2-HF: Total energy	-90218.815085
FMO2-MP2: Total energy	-90486.729874

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.
9.963	6.138	17.491	-7.118	-6.548	0.045

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 : -0.862 / q_NPA : -0.913

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	0.027	0.009	3.340	-4.962	-1.851	0.053	-1.827	-1.338	0.005
4	B	37	ILE	0	-0.035	-0.013	5.162	-4.286	-4.152	-0.001	-0.002	-0.130	0.000
5	B	38	VAL	0	0.005	0.002	8.383	-2.302	-2.302	0.000	0.000	0.000	0.000
6	B	39	GLY	0	0.016	0.013	12.181	-0.579	-0.579	0.000	0.000	0.000	0.000
7	B	40	THR	0	-0.001	-0.038	14.915	-1.089	-1.089	0.000	0.000	0.000	0.000
8	B	41	ASN	0	0.023	-0.001	18.342	-0.506	-0.506	0.000	0.000	0.000	0.000
9	B	42	ALA	0	0.009	0.029	21.772	-0.443	-0.443	0.000	0.000	0.000	0.000
10	B	43	THR	0	-0.069	-0.066	23.631	-0.592	-0.592	0.000	0.000	0.000	0.000
11	B	44	TYR	0	-0.077	-0.044	26.177	-0.477	-0.477	0.000	0.000	0.000	0.000
12	B	45	PRO	0	0.037	0.034	27.085	0.366	0.366	0.000	0.000	0.000	0.000
13	B	46	PRO	0	0.024	0.017	27.997	-0.252	-0.252	0.000	0.000	0.000	0.000
14	B	47	PHE	0	-0.022	-0.007	24.009	0.444	0.444	0.000	0.000	0.000	0.000
15	B	48	GLH	0	-0.059	-0.069	21.626	0.572	0.572	0.000	0.000	0.000	0.000
16	B	49	PHE	0	-0.030	-0.007	23.938	-0.544	-0.544	0.000	0.000	0.000	0.000
17	B	50	VAL	0	0.054	0.028	23.407	0.596	0.596	0.000	0.000	0.000	0.000
18	B	51	ASP	-1	-0.777	-0.875	24.619	12.193	12.193	0.000	0.000	0.000	0.000
19	B	52	LYS	1	0.889	0.927	26.613	-10.418	-10.418	0.000	0.000	0.000	0.000
20	B	53	ARG	1	0.838	0.923	22.884	-13.454	-13.454	0.000	0.000	0.000	0.000
21	B	54	GLY	0	-0.031	-0.017	24.227	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	55	GLU	-1	-0.885	-0.937	19.457	16.334	16.334	0.000	0.000	0.000	0.000
23	B	56	VAL	0	-0.008	-0.011	18.687	-0.635	-0.635	0.000	0.000	0.000	0.000
24	B	57	VAL	0	-0.047	-0.029	19.835	0.660	0.660	0.000	0.000	0.000	0.000
25	B	58	GLY	0	0.056	0.016	22.276	-0.404	-0.404	0.000	0.000	0.000	0.000
26	B	59	PHE	0	0.011	0.005	21.794	0.709	0.709	0.000	0.000	0.000	0.000
27	B	60	ASP	-1	-0.699	-0.813	19.437	15.207	15.207	0.000	0.000	0.000	0.000
28	B	61	ILE	0	-0.048	-0.012	17.098	1.246	1.246	0.000	0.000	0.000	0.000
29	B	62	ASP	-1	-0.758	-0.872	16.684	16.446	16.446	0.000	0.000	0.000	0.000
30	B	63	LEU	0	0.012	0.017	17.229	0.603	0.603	0.000	0.000	0.000	0.000
31	B	64	ALA	0	0.002	-0.007	13.815	0.845	0.845	0.000	0.000	0.000	0.000
32	B	65	ARG	1	0.868	0.945	12.804	-16.677	-16.677	0.000	0.000	0.000	0.000
33	B	66	GLU	-1	-0.800	-0.879	12.541	19.060	19.060	0.000	0.000	0.000	0.000
34	B	67	ILE	0	-0.014	-0.009	11.567	0.619	0.619	0.000	0.000	0.000	0.000
35	B	68	SER	0	-0.100	-0.063	8.757	1.526	1.526	0.000	0.000	0.000	0.000
36	B	69	ASN	0	-0.014	-0.023	8.778	3.394	3.394	0.000	0.000	0.000	0.000
37	B	70	LYS	1	0.774	0.866	10.392	-15.822	-15.822	0.000	0.000	0.000	0.000
38	B	71	LEU	0	-0.060	-0.019	8.162	-0.054	-0.054	0.000	0.000	0.000	0.000
39	B	72	GLY	0	-0.006	0.016	7.294	2.445	2.445	0.000	0.000	0.000	0.000
40	B	73	LYS	1	0.722	0.828	1.848	-69.096	-76.792	17.440	-5.072	-4.672	0.040
41	B	74	THR	0	-0.003	0.001	3.769	-6.560	-5.934	-0.001	-0.217	-0.408	0.000
42	B	75	LEU	0	0.031	0.006	5.917	4.525	4.525	0.000	0.000	0.000	0.000
43	B	76	ASP	-1	-0.827	-0.881	7.413	38.280	38.280	0.000	0.000	0.000	0.000
44	B	77	VAL	0	0.043	0.028	9.481	-0.053	-0.053	0.000	0.000	0.000	0.000
45	B	78	ARG	1	0.844	0.898	7.491	-35.542	-35.542	0.000	0.000	0.000	0.000
46	B	79	GLU	-1	-0.823	-0.918	14.398	14.930	14.930	0.000	0.000	0.000	0.000
47	B	80	PHE	0	-0.055	-0.025	14.019	0.389	0.389	0.000	0.000	0.000	0.000
48	B	81	SER	0	0.035	0.024	19.777	-0.335	-0.335	0.000	0.000	0.000	0.000
49	B	82	PHE	0	0.016	-0.002	21.966	0.504	0.504	0.000	0.000	0.000	0.000
50	B	83	ASP	-1	-0.873	-0.944	22.618	13.176	13.176	0.000	0.000	0.000	0.000
51	B	84	ALA	0	0.015	0.008	20.448	0.218	0.218	0.000	0.000	0.000	0.000
52	B	85	LEU	0	-0.032	0.008	17.502	1.064	1.064	0.000	0.000	0.000	0.000
53	B	86	ILE	0	0.036	0.012	17.552	1.006	1.006	0.000	0.000	0.000	0.000
54	B	87	LEU	0	0.012	0.015	18.670	0.498	0.498	0.000	0.000	0.000	0.000
55	B	88	ASN	0	-0.006	-0.025	14.717	1.201	1.201	0.000	0.000	0.000	0.000
56	B	89	LEU	0	-0.017	0.019	13.404	1.456	1.456	0.000	0.000	0.000	0.000
57	B	90	LYS	1	0.809	0.883	14.302	-13.047	-13.047	0.000	0.000	0.000	0.000
58	B	91	GLN	0	-0.037	-0.011	15.346	0.238	0.238	0.000	0.000	0.000	0.000
59	B	92	HIS	0	-0.062	-0.045	10.257	2.333	2.333	0.000	0.000	0.000	0.000
60	B	93	ARG	1	0.843	0.926	9.588	-17.026	-17.026	0.000	0.000	0.000	0.000
61	B	94	ILE	0	-0.045	-0.022	10.035	1.415	1.415	0.000	0.000	0.000	0.000
62	B	95	ASP	-1	-0.797	-0.885	6.689	41.993	41.993	0.000	0.000	0.000	0.000
63	B	96	ALA	0	-0.010	-0.014	10.075	-1.929	-1.929	0.000	0.000	0.000	0.000
64	B	97	VAL	0	-0.030	-0.011	13.295	0.546	0.546	0.000	0.000	0.000	0.000
65	B	98	ILE	0	-0.016	0.002	14.672	-0.757	-0.757	0.000	0.000	0.000	0.000
66	B	99	THR	0	-0.009	-0.008	18.342	0.232	0.232	0.000	0.000	0.000	0.000
67	B	100	GLY	0	0.103	0.056	21.513	-0.639	-0.639	0.000	0.000	0.000	0.000
68	B	101	MET	0	-0.060	-0.025	21.302	-0.534	-0.534	0.000	0.000	0.000	0.000
69	B	102	SER	0	0.011	0.020	24.294	-0.154	-0.154	0.000	0.000	0.000	0.000
70	B	103	ILE	0	0.036	0.021	23.829	0.159	0.159	0.000	0.000	0.000	0.000
71	B	104	THR	0	0.044	0.022	26.730	-0.334	-0.334	0.000	0.000	0.000	0.000
72	B	105	PRO	0	0.063	0.026	28.516	0.438	0.438	0.000	0.000	0.000	0.000
73	B	106	SER	0	-0.010	0.014	30.215	0.169	0.169	0.000	0.000	0.000	0.000
74	B	107	ARG	1	0.891	0.912	24.498	-11.862	-11.862	0.000	0.000	0.000	0.000
75	B	108	LEU	0	0.011	0.007	24.753	0.479	0.479	0.000	0.000	0.000	0.000
76	B	109	LYS	1	0.787	0.899	26.319	-10.122	-10.122	0.000	0.000	0.000	0.000
77	B	110	GLU	-1	-0.848	-0.903	23.868	12.895	12.895	0.000	0.000	0.000	0.000
78	B	111	ILE	0	-0.077	-0.046	19.662	0.726	0.726	0.000	0.000	0.000	0.000
79	B	112	LEU	0	0.021	0.025	17.737	-0.645	-0.645	0.000	0.000	0.000	0.000
80	B	113	MET	0	-0.046	-0.023	19.611	0.436	0.436	0.000	0.000	0.000	0.000
81	B	114	ILE	0	-0.004	0.017	17.376	-0.502	-0.502	0.000	0.000	0.000	0.000
82	B	115	PRO	0	0.037	0.013	20.386	0.266	0.266	0.000	0.000	0.000	0.000
83	B	116	TYR	0	-0.084	-0.071	20.700	0.122	0.122	0.000	0.000	0.000	0.000
84	B	117	TYR	0	0.004	-0.001	23.101	-0.203	-0.203	0.000	0.000	0.000	0.000
85	B	118	GLY	0	0.001	0.002	26.584	0.056	0.056	0.000	0.000	0.000	0.000
86	B	119	GLU	-1	-0.866	-0.937	29.941	9.521	9.521	0.000	0.000	0.000	0.000
87	B	120	GLU	-1	-0.838	-0.918	31.200	10.007	10.007	0.000	0.000	0.000	0.000
88	B	121	ILE	0	-0.012	0.007	33.260	-0.308	-0.308	0.000	0.000	0.000	0.000
89	B	122	LYS	1	0.803	0.883	32.886	-9.359	-9.359	0.000	0.000	0.000	0.000
90	B	123	HIS	0	-0.010	-0.004	37.486	-0.250	-0.250	0.000	0.000	0.000	0.000
91	B	124	LEU	0	-0.008	-0.002	40.037	0.171	0.171	0.000	0.000	0.000	0.000
92	B	125	VAL	0	0.009	0.004	42.933	-0.136	-0.136	0.000	0.000	0.000	0.000
93	B	126	LEU	0	0.015	0.017	46.164	0.004	0.004	0.000	0.000	0.000	0.000
94	B	127	VAL	0	-0.005	-0.011	48.891	-0.058	-0.058	0.000	0.000	0.000	0.000
95	B	128	PHE	0	0.036	0.010	51.636	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	129	LYS	1	0.891	0.936	55.447	-5.362	-5.362	0.000	0.000	0.000	0.000
97	B	130	GLY	0	0.002	0.011	58.862	-0.071	-0.071	0.000	0.000	0.000	0.000
98	B	131	GLU	-1	-0.928	-0.974	59.466	5.247	5.247	0.000	0.000	0.000	0.000
99	B	132	ASN	0	-0.031	-0.021	55.757	-0.040	-0.040	0.000	0.000	0.000	0.000
100	B	133	LYS	1	0.937	0.965	57.784	-4.980	-4.980	0.000	0.000	0.000	0.000
101	B	134	HIS	0	0.008	0.011	57.350	0.053	0.053	0.000	0.000	0.000	0.000
102	B	135	PRO	0	0.076	0.044	52.741	0.030	0.030	0.000	0.000	0.000	0.000
103	B	136	LEU	0	0.006	0.029	49.139	0.103	0.103	0.000	0.000	0.000	0.000
104	B	137	PRO	0	0.031	0.008	52.048	-0.088	-0.088	0.000	0.000	0.000	0.000
105	B	138	LEU	0	0.044	0.000	47.488	-0.106	-0.106	0.000	0.000	0.000	0.000
106	B	139	THR	0	0.023	0.012	51.792	-0.027	-0.027	0.000	0.000	0.000	0.000
107	B	140	GLN	0	-0.107	-0.041	53.834	-0.199	-0.199	0.000	0.000	0.000	0.000
108	B	141	TYR	0	-0.014	-0.010	53.206	-0.163	-0.163	0.000	0.000	0.000	0.000
109	B	142	ARG	1	0.860	0.920	56.114	-5.400	-5.400	0.000	0.000	0.000	0.000
110	B	143	SER	0	-0.022	-0.040	54.232	-0.048	-0.048	0.000	0.000	0.000	0.000
111	B	144	VAL	0	0.005	0.012	49.190	-0.069	-0.069	0.000	0.000	0.000	0.000
112	B	145	ALA	0	-0.008	0.000	50.280	0.091	0.091	0.000	0.000	0.000	0.000
113	B	146	VAL	0	-0.011	-0.008	44.013	0.059	0.059	0.000	0.000	0.000	0.000
114	B	147	GLN	0	0.044	0.019	42.231	-0.112	-0.112	0.000	0.000	0.000	0.000
115	B	148	THR	0	0.006	-0.015	41.872	0.100	0.100	0.000	0.000	0.000	0.000
116	B	149	GLY	0	-0.001	0.019	38.619	0.084	0.084	0.000	0.000	0.000	0.000
117	B	150	THR	0	-0.056	-0.045	37.131	0.301	0.301	0.000	0.000	0.000	0.000
118	B	151	TYR	0	-0.003	-0.035	35.116	0.018	0.018	0.000	0.000	0.000	0.000
119	B	152	GLN	0	0.081	0.028	37.527	0.108	0.108	0.000	0.000	0.000	0.000
120	B	153	GLU	-1	-0.793	-0.883	41.066	7.465	7.465	0.000	0.000	0.000	0.000
121	B	154	ALA	0	0.010	0.004	37.854	-0.109	-0.109	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.023	0.005	39.845	-0.134	-0.134	0.000	0.000	0.000	0.000
123	B	156	LEU	0	0.009	0.007	41.011	-0.147	-0.147	0.000	0.000	0.000	0.000
124	B	157	GLN	0	-0.020	-0.018	41.529	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	158	SER	0	-0.097	-0.043	40.668	-0.027	-0.027	0.000	0.000	0.000	0.000
126	B	159	LEU	0	-0.055	-0.018	42.617	-0.089	-0.089	0.000	0.000	0.000	0.000
127	B	160	SER	0	0.000	-0.038	46.177	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	161	GLU	-1	-0.937	-0.954	49.041	6.105	6.105	0.000	0.000	0.000	0.000
129	B	162	VAL	0	-0.008	0.006	48.814	-0.127	-0.127	0.000	0.000	0.000	0.000
130	B	163	HIS	0	-0.008	0.005	50.279	0.135	0.135	0.000	0.000	0.000	0.000
131	B	164	ILE	0	0.013	0.005	46.118	0.008	0.008	0.000	0.000	0.000	0.000
132	B	165	ARG	1	0.773	0.858	50.300	-6.142	-6.142	0.000	0.000	0.000	0.000
133	B	166	SER	0	-0.017	-0.008	46.060	-0.024	-0.024	0.000	0.000	0.000	0.000
134	B	167	PHE	0	-0.023	-0.006	46.884	-0.183	-0.183	0.000	0.000	0.000	0.000
135	B	168	ASP	-1	-0.836	-0.899	44.501	7.382	7.382	0.000	0.000	0.000	0.000
136	B	169	SER	0	-0.069	-0.074	43.875	0.159	0.159	0.000	0.000	0.000	0.000
137	B	170	THR	0	0.024	-0.023	43.827	-0.109	-0.109	0.000	0.000	0.000	0.000
138	B	171	LEU	0	-0.007	0.005	46.405	-0.130	-0.130	0.000	0.000	0.000	0.000
139	B	172	GLU	-1	-0.825	-0.881	48.750	6.537	6.537	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.013	0.009	46.760	-0.141	-0.141	0.000	0.000	0.000	0.000
141	B	174	LEU	0	0.027	0.022	49.031	-0.113	-0.113	0.000	0.000	0.000	0.000
142	B	175	MET	0	-0.008	-0.008	52.097	-0.163	-0.163	0.000	0.000	0.000	0.000
143	B	176	GLU	-1	-0.746	-0.839	53.442	5.737	5.737	0.000	0.000	0.000	0.000
144	B	177	VAL	0	0.011	0.012	53.526	-0.121	-0.121	0.000	0.000	0.000	0.000
145	B	178	MET	0	-0.036	-0.015	56.054	-0.145	-0.145	0.000	0.000	0.000	0.000
146	B	179	HIS	0	-0.016	-0.009	58.112	-0.184	-0.184	0.000	0.000	0.000	0.000
147	B	180	GLY	0	-0.025	-0.005	59.471	-0.087	-0.087	0.000	0.000	0.000	0.000
148	B	181	LYS	1	0.840	0.938	57.765	-5.628	-5.628	0.000	0.000	0.000	0.000
149	B	182	SER	0	0.032	0.015	54.819	0.016	0.016	0.000	0.000	0.000	0.000
150	B	183	PRO	0	-0.062	-0.017	56.566	-0.027	-0.027	0.000	0.000	0.000	0.000
151	B	184	VAL	0	0.004	0.006	52.534	-0.023	-0.023	0.000	0.000	0.000	0.000
152	B	185	ALA	0	0.002	0.003	49.612	0.014	0.014	0.000	0.000	0.000	0.000
153	B	186	VAL	0	-0.001	0.000	44.539	-0.027	-0.027	0.000	0.000	0.000	0.000
154	B	187	LEU	0	-0.040	-0.016	43.996	0.084	0.084	0.000	0.000	0.000	0.000
155	B	188	GLU	-1	-0.731	-0.834	37.595	8.345	8.345	0.000	0.000	0.000	0.000
156	B	189	PRO	0	-0.001	-0.003	39.521	-0.153	-0.153	0.000	0.000	0.000	0.000
157	B	190	SER	0	-0.036	-0.044	38.063	-0.155	-0.155	0.000	0.000	0.000	0.000
158	B	191	ILE	0	0.027	0.000	38.972	-0.171	-0.171	0.000	0.000	0.000	0.000
159	B	192	ALA	0	-0.015	-0.016	41.897	-0.195	-0.195	0.000	0.000	0.000	0.000
160	B	193	GLN	0	-0.044	-0.025	42.864	-0.193	-0.193	0.000	0.000	0.000	0.000
161	B	194	VAL	0	-0.020	0.006	41.379	-0.134	-0.134	0.000	0.000	0.000	0.000
162	B	195	VAL	0	0.009	-0.008	44.683	-0.145	-0.145	0.000	0.000	0.000	0.000
163	B	196	LEU	0	0.006	-0.001	47.400	-0.169	-0.169	0.000	0.000	0.000	0.000
164	B	197	LYS	1	0.805	0.905	47.432	-6.775	-6.775	0.000	0.000	0.000	0.000
165	B	198	ASP	-1	-0.860	-0.910	49.809	6.331	6.331	0.000	0.000	0.000	0.000
166	B	199	PHE	0	-0.037	-0.031	50.986	-0.121	-0.121	0.000	0.000	0.000	0.000
167	B	200	PRO	0	0.038	0.011	54.726	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	201	ALA	0	-0.047	-0.015	57.027	-0.081	-0.081	0.000	0.000	0.000	0.000
169	B	202	LEU	0	-0.026	-0.012	53.041	-0.051	-0.051	0.000	0.000	0.000	0.000
170	B	203	SER	0	-0.061	-0.030	54.854	-0.066	-0.066	0.000	0.000	0.000	0.000
171	B	204	THR	0	-0.009	-0.012	49.909	0.087	0.087	0.000	0.000	0.000	0.000
172	B	205	ALA	0	0.004	0.002	50.725	-0.109	-0.109	0.000	0.000	0.000	0.000
173	B	206	THR	0	0.006	0.007	45.279	0.045	0.045	0.000	0.000	0.000	0.000
174	B	207	ILE	0	-0.026	-0.003	45.160	-0.144	-0.144	0.000	0.000	0.000	0.000
175	B	208	ASP	-1	-0.894	-0.956	43.161	7.362	7.362	0.000	0.000	0.000	0.000
176	B	209	LEU	0	-0.050	-0.005	38.457	-0.068	-0.068	0.000	0.000	0.000	0.000
177	B	210	PRO	0	0.021	0.008	40.427	0.058	0.058	0.000	0.000	0.000	0.000
178	B	211	GLU	-1	-0.843	-0.923	34.328	9.424	9.424	0.000	0.000	0.000	0.000
179	B	212	ASP	-1	-0.912	-0.968	34.988	8.728	8.728	0.000	0.000	0.000	0.000
180	B	213	GLN	0	-0.020	-0.008	35.167	0.195	0.195	0.000	0.000	0.000	0.000
181	B	214	TRP	0	-0.032	-0.012	33.887	0.212	0.212	0.000	0.000	0.000	0.000
182	B	215	VAL	0	-0.052	-0.025	31.401	0.336	0.336	0.000	0.000	0.000	0.000
183	B	216	LEU	0	-0.053	-0.032	28.929	-0.242	-0.242	0.000	0.000	0.000	0.000
184	B	217	GLY	0	0.086	0.060	28.100	0.380	0.380	0.000	0.000	0.000	0.000
185	B	218	TYR	0	-0.053	-0.037	25.099	-0.114	-0.114	0.000	0.000	0.000	0.000
186	B	219	GLY	0	0.034	0.002	22.045	0.012	0.012	0.000	0.000	0.000	0.000
187	B	220	ILE	0	-0.038	-0.006	15.314	0.267	0.267	0.000	0.000	0.000	0.000
188	B	221	GLY	0	0.027	0.016	18.392	-0.245	-0.245	0.000	0.000	0.000	0.000
189	B	222	VAL	0	-0.017	-0.030	13.580	1.501	1.501	0.000	0.000	0.000	0.000
190	B	223	ALA	0	0.048	0.028	14.106	-1.246	-1.246	0.000	0.000	0.000	0.000
191	B	224	SER	0	0.031	-0.005	15.969	0.457	0.457	0.000	0.000	0.000	0.000
192	B	225	ASP	-1	-0.856	-0.906	15.763	19.217	19.217	0.000	0.000	0.000	0.000
193	B	226	ARG	1	0.828	0.913	8.043	-30.249	-30.249	0.000	0.000	0.000	0.000
194	B	227	PRO	0	0.053	0.020	14.053	0.803	0.803	0.000	0.000	0.000	0.000
195	B	228	ALA	0	-0.004	-0.008	13.245	-0.160	-0.160	0.000	0.000	0.000	0.000
196	B	229	LEU	0	-0.043	-0.017	8.870	0.783	0.783	0.000	0.000	0.000	0.000
197	B	230	ALA	0	0.057	0.024	12.020	-0.197	-0.197	0.000	0.000	0.000	0.000
198	B	231	LEU	0	0.022	0.012	15.377	-0.479	-0.479	0.000	0.000	0.000	0.000
199	B	232	LYS	1	0.936	0.968	8.742	-28.134	-28.134	0.000	0.000	0.000	0.000
200	B	233	ILE	0	0.017	0.014	11.798	0.086	0.086	0.000	0.000	0.000	0.000
201	B	234	GLU	-1	-0.800	-0.895	14.560	13.409	13.409	0.000	0.000	0.000	0.000
202	B	235	ALA	0	-0.035	-0.012	16.039	-0.575	-0.575	0.000	0.000	0.000	0.000
203	B	236	ALA	0	0.005	0.003	13.974	-0.477	-0.477	0.000	0.000	0.000	0.000
204	B	237	VAL	0	0.005	-0.004	16.136	-0.602	-0.602	0.000	0.000	0.000	0.000
205	B	238	GLN	0	-0.079	-0.061	18.925	-0.865	-0.865	0.000	0.000	0.000	0.000
206	B	239	GLU	-1	-0.825	-0.876	17.683	14.969	14.969	0.000	0.000	0.000	0.000
207	B	240	ILE	0	0.008	-0.011	16.202	-0.487	-0.487	0.000	0.000	0.000	0.000
208	B	241	ARG	1	0.879	0.952	20.511	-13.404	-13.404	0.000	0.000	0.000	0.000
209	B	242	LYS	1	0.747	0.855	21.153	-14.033	-14.033	0.000	0.000	0.000	0.000
210	B	243	GLU	-1	-0.802	-0.885	20.071	13.955	13.955	0.000	0.000	0.000	0.000
211	B	244	GLY	0	-0.004	0.014	24.103	-0.158	-0.158	0.000	0.000	0.000	0.000
212	B	245	VAL	0	0.050	0.018	20.060	-0.124	-0.124	0.000	0.000	0.000	0.000
213	B	246	LEU	0	-0.047	-0.017	21.822	0.162	0.162	0.000	0.000	0.000	0.000
214	B	247	ALA	0	0.087	0.043	23.977	-0.107	-0.107	0.000	0.000	0.000	0.000
215	B	248	GLU	-1	-0.948	-0.972	24.802	11.499	11.499	0.000	0.000	0.000	0.000
216	B	249	LEU	0	-0.055	-0.032	20.178	-0.123	-0.123	0.000	0.000	0.000	0.000
217	B	250	GLU	-1	-0.885	-0.967	24.900	11.114	11.114	0.000	0.000	0.000	0.000
218	B	251	GLN	0	-0.012	0.000	27.799	-0.434	-0.434	0.000	0.000	0.000	0.000
219	B	252	LYS	1	0.805	0.904	22.368	-13.489	-13.489	0.000	0.000	0.000	0.000
220	B	253	TRP	0	-0.066	-0.038	22.747	-0.217	-0.217	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.030	0.020	28.179	-0.085	-0.085	0.000	0.000	0.000	0.000
222	B	255	LEU	0	0.002	-0.007	26.198	-0.246	-0.246	0.000	0.000	0.000	0.000
223	B	256	ASN	0	-0.038	-0.015	30.660	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	257	ASN	0	-0.041	-0.016	33.959	-0.456	-0.456	0.000	0.000	0.000	0.000
225	B	258	LEU	0	-0.032	0.000	30.740	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	259	GLU	-1	-0.866	-0.921	33.945	8.585	8.585	0.000	0.000	0.000	0.000
227	B	260	HIS	0	-0.020	-0.015	33.168	-0.117	-0.117	0.000	0.000	0.000	0.000
228	B	261	HIS	0	0.019	0.005	32.561	0.605	0.605	0.000	0.000	0.000	0.000
229	B	262	HIS	1	0.859	0.918	29.801	-10.509	-10.509	0.000	0.000	0.000	0.000
230	B	263	HIS	0	0.070	0.049	29.538	-0.241	-0.241	0.000	0.000	0.000	0.000
231	B	264	HIS	1	0.836	0.932	25.158	-11.876	-11.876	0.000	0.000	0.000	0.000
232	B	265	HIS	0	0.062	0.052	28.067	0.504	0.504	0.000	0.000	0.000	0.000

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