FMO DATABASE

FMODB ID: 722GK

Calculation Name: 4DHI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHI

Chain ID: B

ChEMBL ID:

UniProt ID: Q9XVR6

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3127426.506438
FMO2-HF: Nuclear repulsion	3031190.950645
FMO2-HF: Total energy	-96235.555794
FMO2-MP2: Total energy	-96514.631413

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:38:GLN)

Summations of interaction energy for fragment #1(B:38:GLN)

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.
-17.556	-12.955	9.562	-4.724	-9.438	0.033

Interaction energy analysis for fragmet #1(B:38:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : 0.025

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	40	SER	0	0.004	-0.002	3.847	-1.942	-0.385	0.004	-0.661	-0.900	0.001
4	B	41	VAL	0	-0.012	0.023	2.252	-1.569	-0.300	4.159	-1.738	-3.690	0.005
5	B	42	PRO	0	0.048	0.031	4.738	0.826	0.886	-0.001	-0.009	-0.050	0.000
6	B	43	LEU	0	-0.004	0.003	6.405	0.861	0.861	0.000	0.000	0.000	0.000
7	B	44	VAL	0	0.012	0.003	7.652	0.615	0.615	0.000	0.000	0.000	0.000
8	B	45	ALA	0	-0.014	0.012	6.875	-0.318	-0.318	0.000	0.000	0.000	0.000
9	B	46	THR	0	0.030	0.002	8.933	0.121	0.121	0.000	0.000	0.000	0.000
10	B	47	LEU	0	-0.028	0.000	11.022	-0.071	-0.071	0.000	0.000	0.000	0.000
11	B	48	ALA	0	-0.002	0.008	11.073	-0.069	-0.069	0.000	0.000	0.000	0.000
12	B	49	PRO	0	0.039	0.016	13.001	0.079	0.079	0.000	0.000	0.000	0.000
13	B	50	PHE	0	0.036	0.001	13.699	-0.125	-0.125	0.000	0.000	0.000	0.000
14	B	51	SER	0	-0.006	-0.011	13.941	-0.081	-0.081	0.000	0.000	0.000	0.000
15	B	52	ILE	0	-0.035	-0.016	10.467	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	53	LEU	0	0.070	0.054	9.049	-0.232	-0.232	0.000	0.000	0.000	0.000
17	B	54	CYS	0	-0.056	-0.049	10.377	-0.192	-0.192	0.000	0.000	0.000	0.000
18	B	55	ALA	0	-0.043	-0.011	11.101	0.052	0.052	0.000	0.000	0.000	0.000
19	B	56	GLU	-1	-0.909	-0.921	5.248	-4.919	-4.919	0.000	0.000	0.000	0.000
20	B	57	TYR	0	-0.024	-0.038	7.535	0.413	0.413	0.000	0.000	0.000	0.000
21	B	58	ASP	-1	-0.867	-0.916	5.090	-3.591	-3.500	-0.001	-0.004	-0.086	0.000
22	B	59	ASN	0	-0.010	0.017	8.027	0.486	0.486	0.000	0.000	0.000	0.000
23	B	60	GLU	-1	-0.841	-0.887	10.760	-0.291	-0.291	0.000	0.000	0.000	0.000
24	B	61	THR	0	-0.042	-0.017	14.123	0.004	0.004	0.000	0.000	0.000	0.000
25	B	62	SER	0	-0.033	-0.061	16.534	0.074	0.074	0.000	0.000	0.000	0.000
26	B	63	ALA	0	0.018	0.004	18.934	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	64	ALA	0	0.007	0.007	20.724	0.010	0.010	0.000	0.000	0.000	0.000
28	B	65	PHE	0	0.062	0.034	11.944	0.018	0.018	0.000	0.000	0.000	0.000
29	B	66	LEU	0	0.022	0.001	17.672	0.000	0.000	0.000	0.000	0.000	0.000
30	B	67	SER	0	0.018	0.013	18.822	0.013	0.013	0.000	0.000	0.000	0.000
31	B	68	LYS	1	0.867	0.949	18.470	0.125	0.125	0.000	0.000	0.000	0.000
32	B	69	ALA	0	0.037	0.011	15.744	0.023	0.023	0.000	0.000	0.000	0.000
33	B	70	THR	0	-0.042	-0.038	17.426	0.007	0.007	0.000	0.000	0.000	0.000
34	B	71	GLU	-1	-0.841	-0.904	20.641	-0.112	-0.112	0.000	0.000	0.000	0.000
35	B	72	LEU	0	-0.018	-0.006	16.325	0.021	0.021	0.000	0.000	0.000	0.000
36	B	73	SER	0	-0.043	-0.016	18.533	0.017	0.017	0.000	0.000	0.000	0.000
37	B	74	GLU	-1	-0.954	-0.986	19.603	-0.147	-0.147	0.000	0.000	0.000	0.000
38	B	75	VAL	0	-0.054	-0.022	21.459	0.021	0.021	0.000	0.000	0.000	0.000
39	B	76	TYR	0	-0.080	-0.077	17.303	0.031	0.031	0.000	0.000	0.000	0.000
40	B	77	GLY	0	0.003	0.001	18.713	-0.041	-0.041	0.000	0.000	0.000	0.000
41	B	78	GLU	-1	-0.942	-0.970	15.307	-0.227	-0.227	0.000	0.000	0.000	0.000
42	B	79	ILE	0	-0.034	-0.023	9.433	0.068	0.068	0.000	0.000	0.000	0.000
43	B	80	ARG	1	0.852	0.927	10.148	-0.301	-0.301	0.000	0.000	0.000	0.000
44	B	81	TYR	0	-0.075	-0.059	4.510	0.154	0.236	-0.001	0.000	-0.080	0.000
45	B	82	ILE	0	0.002	0.007	6.210	-0.225	-0.225	0.000	0.000	0.000	0.000
46	B	83	ARG	1	0.813	0.913	3.118	-1.006	0.254	0.136	-0.471	-0.925	0.003
47	B	84	GLY	0	0.034	0.014	2.027	-6.574	-7.441	4.176	-1.411	-1.899	0.017
48	B	85	ASP	-1	-0.852	-0.935	3.799	-0.463	-0.348	0.007	0.080	-0.202	0.001
49	B	86	GLY	0	0.078	0.035	6.522	-0.109	-0.109	0.000	0.000	0.000	0.000
50	B	87	ASN	0	-0.036	-0.020	9.231	-0.456	-0.456	0.000	0.000	0.000	0.000
51	B	88	CYS	0	-0.045	0.014	6.313	-0.426	-0.426	0.000	0.000	0.000	0.000
52	B	89	PHE	0	0.058	0.022	8.600	-0.263	-0.263	0.000	0.000	0.000	0.000
53	B	90	TYR	0	0.069	0.015	11.839	-0.152	-0.152	0.000	0.000	0.000	0.000
54	B	91	ARG	1	0.892	0.946	8.904	-1.825	-1.825	0.000	0.000	0.000	0.000
55	B	92	ALA	0	0.024	0.015	10.364	-0.164	-0.164	0.000	0.000	0.000	0.000
56	B	93	ILE	0	0.010	0.014	11.953	-0.195	-0.195	0.000	0.000	0.000	0.000
57	B	94	LEU	0	-0.017	0.005	14.469	-0.104	-0.104	0.000	0.000	0.000	0.000
58	B	95	VAL	0	-0.009	-0.011	12.168	-0.091	-0.091	0.000	0.000	0.000	0.000
59	B	96	GLY	0	0.019	0.011	15.275	-0.099	-0.099	0.000	0.000	0.000	0.000
60	B	97	LEU	0	0.016	-0.005	17.254	-0.068	-0.068	0.000	0.000	0.000	0.000
61	B	98	ILE	0	-0.002	-0.003	17.761	-0.054	-0.054	0.000	0.000	0.000	0.000
62	B	99	GLU	-1	-0.762	-0.844	16.279	0.169	0.169	0.000	0.000	0.000	0.000
63	B	100	ILE	0	-0.024	-0.002	20.293	-0.042	-0.042	0.000	0.000	0.000	0.000
64	B	101	MET	0	-0.047	-0.011	23.213	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	102	LEU	0	-0.027	-0.015	20.669	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	103	LYS	1	0.899	0.955	21.248	-0.089	-0.089	0.000	0.000	0.000	0.000
67	B	104	ASP	-1	-0.843	-0.912	26.667	0.087	0.087	0.000	0.000	0.000	0.000
68	B	105	ARG	1	0.894	0.922	29.229	-0.076	-0.076	0.000	0.000	0.000	0.000
69	B	106	ALA	0	0.021	0.032	31.140	0.005	0.005	0.000	0.000	0.000	0.000
70	B	107	ARG	1	0.763	0.840	25.903	-0.172	-0.172	0.000	0.000	0.000	0.000
71	B	108	LEU	0	0.028	0.008	26.124	0.011	0.011	0.000	0.000	0.000	0.000
72	B	109	GLU	-1	-0.860	-0.926	28.791	0.103	0.103	0.000	0.000	0.000	0.000
73	B	110	LYS	1	0.869	0.931	31.456	-0.102	-0.102	0.000	0.000	0.000	0.000
74	B	111	PHE	0	0.023	0.023	23.231	0.005	0.005	0.000	0.000	0.000	0.000
75	B	112	ILE	0	0.028	0.030	28.406	0.015	0.015	0.000	0.000	0.000	0.000
76	B	113	ALA	0	-0.031	-0.014	29.710	0.003	0.003	0.000	0.000	0.000	0.000
77	B	114	SER	0	0.029	0.004	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	115	SER	0	-0.011	-0.009	26.696	0.016	0.016	0.000	0.000	0.000	0.000
79	B	116	ARG	1	0.932	0.966	28.564	-0.154	-0.154	0.000	0.000	0.000	0.000
80	B	117	ASP	-1	-0.864	-0.928	31.786	0.145	0.145	0.000	0.000	0.000	0.000
81	B	118	TRP	0	0.053	0.021	27.347	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	119	THR	0	-0.030	-0.025	30.047	0.002	0.002	0.000	0.000	0.000	0.000
83	B	120	ARG	1	0.797	0.885	31.113	-0.140	-0.140	0.000	0.000	0.000	0.000
84	B	121	THR	0	0.053	0.034	31.779	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	122	LEU	0	-0.039	-0.021	27.238	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	123	VAL	0	-0.001	0.004	31.503	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	124	GLU	-1	-0.962	-0.982	34.711	0.135	0.135	0.000	0.000	0.000	0.000
88	B	125	LEU	0	-0.081	-0.032	31.422	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	126	GLY	0	-0.032	-0.005	34.046	0.003	0.003	0.000	0.000	0.000	0.000
90	B	127	PHE	0	-0.023	-0.020	26.720	0.006	0.006	0.000	0.000	0.000	0.000
91	B	128	PRO	0	-0.021	-0.020	29.664	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	129	ASP	-1	-0.861	-0.925	31.202	0.169	0.169	0.000	0.000	0.000	0.000
93	B	130	TRP	0	0.025	0.002	30.319	0.010	0.010	0.000	0.000	0.000	0.000
94	B	131	THR	0	0.010	0.009	27.916	0.001	0.001	0.000	0.000	0.000	0.000
95	B	132	CYS	0	-0.047	-0.016	27.068	0.025	0.025	0.000	0.000	0.000	0.000
96	B	133	THR	0	0.022	0.005	27.546	0.014	0.014	0.000	0.000	0.000	0.000
97	B	134	ASP	-1	-0.867	-0.923	27.580	0.208	0.208	0.000	0.000	0.000	0.000
98	B	135	PHE	0	-0.055	-0.030	21.554	0.012	0.012	0.000	0.000	0.000	0.000
99	B	136	CYS	0	-0.081	-0.033	24.747	0.015	0.015	0.000	0.000	0.000	0.000
100	B	137	ASP	-1	-0.881	-0.951	26.909	0.179	0.179	0.000	0.000	0.000	0.000
101	B	138	PHE	0	-0.048	-0.012	21.153	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	139	PHE	0	0.016	-0.006	21.031	0.005	0.005	0.000	0.000	0.000	0.000
103	B	140	ILE	0	0.030	0.008	24.140	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	141	GLU	-1	-0.885	-0.943	27.495	0.142	0.142	0.000	0.000	0.000	0.000
105	B	142	PHE	0	-0.039	-0.022	20.044	-0.014	-0.014	0.000	0.000	0.000	0.000
106	B	143	LEU	0	-0.005	-0.005	23.392	-0.017	-0.017	0.000	0.000	0.000	0.000
107	B	144	GLU	-1	-0.875	-0.947	26.209	0.117	0.117	0.000	0.000	0.000	0.000
108	B	145	LYS	1	0.843	0.930	27.352	-0.166	-0.166	0.000	0.000	0.000	0.000
109	B	146	ILE	0	0.024	0.019	22.742	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	147	HIS	0	-0.071	-0.036	27.320	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	148	SER	0	-0.039	-0.024	30.385	-0.014	-0.014	0.000	0.000	0.000	0.000
112	B	149	GLY	0	-0.028	-0.017	30.521	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	150	VAL	0	-0.081	-0.029	29.589	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	151	HIS	0	-0.025	-0.004	24.491	-0.020	-0.020	0.000	0.000	0.000	0.000
115	B	152	THR	0	-0.005	-0.024	24.428	0.004	0.004	0.000	0.000	0.000	0.000
116	B	153	GLU	-1	-0.864	-0.942	20.375	0.068	0.068	0.000	0.000	0.000	0.000
117	B	154	GLU	-1	-0.855	-0.921	20.073	0.026	0.026	0.000	0.000	0.000	0.000
118	B	155	ALA	0	-0.025	-0.006	19.995	0.015	0.015	0.000	0.000	0.000	0.000
119	B	156	VAL	0	0.033	0.010	19.053	0.029	0.029	0.000	0.000	0.000	0.000
120	B	157	TYR	0	-0.050	-0.040	14.949	0.039	0.039	0.000	0.000	0.000	0.000
121	B	158	THR	0	-0.059	-0.034	15.795	0.029	0.029	0.000	0.000	0.000	0.000
122	B	159	ILE	0	-0.003	0.001	17.021	0.036	0.036	0.000	0.000	0.000	0.000
123	B	160	LEU	0	-0.021	-0.012	14.324	0.055	0.055	0.000	0.000	0.000	0.000
124	B	161	ASN	0	-0.058	-0.044	11.141	0.282	0.282	0.000	0.000	0.000	0.000
125	B	162	ASP	-1	-0.836	-0.874	13.292	0.290	0.290	0.000	0.000	0.000	0.000
126	B	163	ASP	-1	-0.839	-0.938	11.052	0.878	0.878	0.000	0.000	0.000	0.000
127	B	164	GLY	0	-0.031	-0.005	14.126	0.047	0.047	0.000	0.000	0.000	0.000
128	B	165	SER	0	-0.002	-0.037	17.776	0.006	0.006	0.000	0.000	0.000	0.000
129	B	166	ALA	0	-0.007	-0.003	13.733	0.016	0.016	0.000	0.000	0.000	0.000
130	B	167	ASN	0	-0.028	-0.031	12.511	0.202	0.202	0.000	0.000	0.000	0.000
131	B	168	TYR	0	0.016	0.021	15.970	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	169	ILE	0	-0.009	-0.001	17.699	-0.015	-0.015	0.000	0.000	0.000	0.000
133	B	170	LEU	0	-0.028	-0.016	12.547	0.004	0.004	0.000	0.000	0.000	0.000
134	B	171	MET	0	0.001	0.008	16.631	0.012	0.012	0.000	0.000	0.000	0.000
135	B	172	PHE	0	0.011	0.013	19.306	-0.035	-0.035	0.000	0.000	0.000	0.000
136	B	173	PHE	0	0.019	-0.004	17.975	-0.023	-0.023	0.000	0.000	0.000	0.000
137	B	174	ARG	1	0.798	0.905	13.759	-0.817	-0.817	0.000	0.000	0.000	0.000
138	B	175	LEU	0	-0.002	0.003	19.947	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	176	ILE	0	0.021	0.011	22.707	-0.025	-0.025	0.000	0.000	0.000	0.000
140	B	177	THR	0	-0.024	-0.021	20.470	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	178	SER	0	-0.041	-0.060	23.150	-0.032	-0.032	0.000	0.000	0.000	0.000
142	B	179	ALA	0	0.011	-0.001	25.119	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	180	PHE	0	0.026	0.006	26.187	-0.020	-0.020	0.000	0.000	0.000	0.000
144	B	181	LEU	0	0.002	0.002	24.041	-0.020	-0.020	0.000	0.000	0.000	0.000
145	B	182	LYS	1	0.823	0.900	27.949	-0.270	-0.270	0.000	0.000	0.000	0.000
146	B	183	GLN	0	-0.025	-0.005	30.948	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	184	ASN	0	-0.054	-0.017	30.506	-0.025	-0.025	0.000	0.000	0.000	0.000
148	B	185	SER	0	0.017	-0.003	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	186	GLU	-1	-0.987	-0.998	33.156	0.115	0.115	0.000	0.000	0.000	0.000
150	B	187	GLU	-1	-0.878	-0.913	32.450	0.156	0.156	0.000	0.000	0.000	0.000
151	B	188	TYR	0	-0.050	-0.068	28.722	0.008	0.008	0.000	0.000	0.000	0.000
152	B	189	ALA	0	0.017	0.010	30.500	0.007	0.007	0.000	0.000	0.000	0.000
153	B	190	PRO	0	-0.051	-0.027	32.322	0.000	0.000	0.000	0.000	0.000	0.000
154	B	191	PHE	0	-0.064	-0.025	27.835	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	192	ILE	0	-0.056	-0.009	27.310	0.016	0.016	0.000	0.000	0.000	0.000
156	B	193	ASP	-1	-0.904	-0.945	25.511	0.203	0.203	0.000	0.000	0.000	0.000
157	B	194	GLU	-1	-0.982	-1.010	28.861	0.125	0.125	0.000	0.000	0.000	0.000
158	B	195	GLY	0	-0.052	-0.014	30.926	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	196	MET	0	-0.068	-0.015	25.704	0.004	0.004	0.000	0.000	0.000	0.000
160	B	197	THR	0	0.012	-0.008	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	198	VAL	0	0.041	0.010	28.921	0.012	0.012	0.000	0.000	0.000	0.000
162	B	199	ALA	0	0.005	0.003	28.515	0.018	0.018	0.000	0.000	0.000	0.000
163	B	200	GLN	0	0.088	0.062	28.520	0.010	0.010	0.000	0.000	0.000	0.000
164	B	201	TYR	0	0.040	-0.022	21.838	0.012	0.012	0.000	0.000	0.000	0.000
165	B	202	CYS	0	-0.070	-0.021	24.058	0.031	0.031	0.000	0.000	0.000	0.000
166	B	203	GLU	-1	-0.897	-0.957	23.727	0.258	0.258	0.000	0.000	0.000	0.000
167	B	204	GLN	0	-0.079	-0.039	23.249	0.002	0.002	0.000	0.000	0.000	0.000
168	B	205	GLU	-1	-0.846	-0.920	19.440	0.432	0.432	0.000	0.000	0.000	0.000
169	B	206	ILE	0	-0.076	-0.012	19.109	0.054	0.054	0.000	0.000	0.000	0.000
170	B	207	GLU	-1	-0.768	-0.861	19.458	0.349	0.349	0.000	0.000	0.000	0.000
171	B	208	PRO	0	-0.044	-0.003	18.629	0.021	0.021	0.000	0.000	0.000	0.000
172	B	209	MET	0	0.033	0.006	14.259	0.050	0.050	0.000	0.000	0.000	0.000
173	B	210	TRP	0	-0.148	-0.090	9.317	-0.155	-0.155	0.000	0.000	0.000	0.000
174	B	211	LYS	1	0.837	0.929	12.808	-0.416	-0.416	0.000	0.000	0.000	0.000
175	B	212	ASP	-1	-0.861	-0.936	10.612	1.304	1.304	0.000	0.000	0.000	0.000
176	B	213	ALA	0	-0.045	-0.014	13.416	-0.120	-0.120	0.000	0.000	0.000	0.000
177	B	214	ASP	-1	-0.727	-0.841	15.595	0.389	0.389	0.000	0.000	0.000	0.000
178	B	215	HIS	0	0.025	0.020	18.176	0.007	0.007	0.000	0.000	0.000	0.000
179	B	216	LEU	0	0.029	0.018	20.403	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	217	ALA	0	0.047	0.037	18.617	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	218	ILE	0	-0.032	-0.015	15.617	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	219	ASN	0	-0.019	-0.025	19.035	-0.032	-0.032	0.000	0.000	0.000	0.000
183	B	220	SER	0	0.010	-0.002	22.654	-0.028	-0.028	0.000	0.000	0.000	0.000
184	B	221	LEU	0	-0.011	0.011	16.997	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	222	ILE	0	-0.041	-0.021	18.810	-0.015	-0.015	0.000	0.000	0.000	0.000
186	B	223	LYS	1	0.890	0.945	22.104	-0.234	-0.234	0.000	0.000	0.000	0.000
187	B	224	ALA	0	-0.010	0.004	23.865	-0.020	-0.020	0.000	0.000	0.000	0.000
188	B	225	ALA	0	-0.041	-0.025	22.058	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	226	GLY	0	-0.013	0.007	24.129	-0.014	-0.014	0.000	0.000	0.000	0.000
190	B	227	THR	0	-0.071	-0.064	21.102	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	228	ARG	1	0.813	0.876	23.545	-0.148	-0.148	0.000	0.000	0.000	0.000
192	B	229	VAL	0	-0.013	-0.005	17.665	0.002	0.002	0.000	0.000	0.000	0.000
193	B	230	ARG	1	0.824	0.901	20.203	-0.102	-0.102	0.000	0.000	0.000	0.000
194	B	231	ILE	0	-0.020	-0.010	15.223	0.032	0.032	0.000	0.000	0.000	0.000
195	B	232	GLU	-1	-0.809	-0.892	16.493	-0.020	-0.020	0.000	0.000	0.000	0.000
196	B	233	TYR	0	0.003	-0.010	15.753	0.039	0.039	0.000	0.000	0.000	0.000
197	B	234	MET	0	-0.016	-0.016	13.144	-0.033	-0.033	0.000	0.000	0.000	0.000
198	B	235	ASP	-1	-0.829	-0.901	16.049	-0.104	-0.104	0.000	0.000	0.000	0.000
199	B	236	ARG	1	0.868	0.923	18.274	0.047	0.047	0.000	0.000	0.000	0.000
200	B	237	THR	0	-0.080	-0.055	19.791	0.028	0.028	0.000	0.000	0.000	0.000
201	B	238	ALA	0	-0.015	-0.009	16.177	0.020	0.020	0.000	0.000	0.000	0.000
202	B	239	ALA	0	-0.025	0.009	18.238	0.053	0.053	0.000	0.000	0.000	0.000
203	B	240	PRO	0	0.008	0.005	19.145	-0.020	-0.020	0.000	0.000	0.000	0.000
204	B	241	ASN	0	-0.024	-0.014	22.215	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	242	GLY	0	0.006	0.017	23.913	-0.017	-0.017	0.000	0.000	0.000	0.000
206	B	243	GLY	0	-0.004	0.004	24.015	-0.025	-0.025	0.000	0.000	0.000	0.000
207	B	244	TRP	0	-0.020	-0.042	19.831	0.007	0.007	0.000	0.000	0.000	0.000
208	B	245	HIS	0	-0.022	-0.004	20.496	-0.017	-0.017	0.000	0.000	0.000	0.000
209	B	246	TYR	0	-0.056	-0.049	20.316	-0.019	-0.019	0.000	0.000	0.000	0.000
210	B	247	ASP	-1	-0.767	-0.844	21.280	0.141	0.141	0.000	0.000	0.000	0.000
211	B	248	ILE	0	-0.025	0.018	19.922	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	249	PRO	0	0.063	0.011	23.713	0.013	0.013	0.000	0.000	0.000	0.000
213	B	250	SER	0	-0.012	-0.027	26.232	-0.011	-0.011	0.000	0.000	0.000	0.000
214	B	251	ASP	-1	-0.829	-0.878	28.402	0.129	0.129	0.000	0.000	0.000	0.000
215	B	252	ASP	-1	-0.946	-0.961	31.166	0.069	0.069	0.000	0.000	0.000	0.000
216	B	253	GLN	0	0.023	-0.002	32.756	-0.013	-0.013	0.000	0.000	0.000	0.000
217	B	254	GLN	0	-0.075	-0.029	31.683	0.009	0.009	0.000	0.000	0.000	0.000
218	B	255	ILE	0	-0.018	-0.017	29.353	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	256	ALA	0	-0.016	-0.002	26.831	0.006	0.006	0.000	0.000	0.000	0.000
220	B	257	PRO	0	-0.008	0.003	22.361	0.007	0.007	0.000	0.000	0.000	0.000
221	B	258	GLU	-1	-0.746	-0.821	22.895	0.177	0.177	0.000	0.000	0.000	0.000
222	B	259	ILE	0	-0.006	0.013	17.008	0.006	0.006	0.000	0.000	0.000	0.000
223	B	260	THR	0	-0.019	-0.015	17.516	-0.017	-0.017	0.000	0.000	0.000	0.000
224	B	261	LEU	0	-0.003	0.001	12.793	0.030	0.030	0.000	0.000	0.000	0.000
225	B	262	LEU	0	-0.015	-0.004	11.302	-0.106	-0.106	0.000	0.000	0.000	0.000
226	B	263	TYR	0	0.026	0.008	10.768	0.068	0.068	0.000	0.000	0.000	0.000
227	B	264	ARG	1	0.818	0.905	5.436	1.293	1.293	0.000	0.000	0.000	0.000
228	B	265	PRO	0	0.050	0.011	9.821	0.264	0.264	0.000	0.000	0.000	0.000
229	B	266	GLY	0	-0.001	0.009	6.239	-0.380	-0.380	0.000	0.000	0.000	0.000
230	B	267	HIS	1	0.803	0.885	2.633	-0.482	0.552	1.083	-0.510	-1.606	0.006
231	B	268	TYR	0	0.063	0.028	6.857	-0.699	-0.699	0.000	0.000	0.000	0.000
232	B	269	ASP	-1	-0.823	-0.924	6.347	1.295	1.295	0.000	0.000	0.000	0.000
233	B	270	VAL	0	0.035	0.015	9.337	-0.136	-0.136	0.000	0.000	0.000	0.000
234	B	271	ILE	0	-0.036	-0.014	12.230	-0.163	-0.163	0.000	0.000	0.000	0.000
235	B	272	TYR	0	-0.017	-0.046	13.609	0.041	0.041	0.000	0.000	0.000	0.000
236	B	273	LYS	1	0.948	0.964	17.902	-0.028	-0.028	0.000	0.000	0.000	0.000
237	B	274	LYS	1	0.825	0.924	21.184	0.175	0.175	0.000	0.000	0.000	0.000
238	B	275	ASP	-1	-0.976	-0.975	23.049	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:38:GLN)