FMO DATABASE

FMODB ID: 7M7ZK

Calculation Name: 1JHE-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JHE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7C2

Base Structure: X-ray

Registration Date: 2025-07-10

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1008878.699347
FMO2-HF: Nuclear repulsion	961738.222304
FMO2-HF: Total energy	-47140.477043
FMO2-MP2: Total energy	-47278.697849

3D Structure Molmil

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(A:75:GLY)

Summations of interaction energy for fragment #1(A:75:GLY)

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.
-3.763	1.021	2.938	-3.918	-3.803	-0.015

Interaction energy analysis for fragmet #1(A:75:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.017

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	A	76	LEU	0	-0.079	0.127	4.265	0.204	0.455	-0.001	-0.093	-0.158	0.000
4	A	77	PRO	0	0.026	-0.060	3.811	0.234	1.665	-0.007	-0.707	-0.716	0.003
5	A	78	LEU	0	0.167	0.020	6.329	0.441	0.441	0.000	0.000	0.000	0.000
6	A	78	LEU	0	-0.150	0.092	9.304	0.028	0.028	0.000	0.000	0.000	0.000
7	A	79	VAL	0	-0.031	-0.132	9.493	0.061	0.061	0.000	0.000	0.000	0.000
8	A	79	VAL	0	-0.092	0.107	10.283	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	80	GLY	0	0.171	-0.032	12.355	0.151	0.151	0.000	0.000	0.000	0.000
10	A	81	ARG	0	0.027	-0.011	15.365	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	81	ARG	1	0.873	1.045	18.562	0.406	0.406	0.000	0.000	0.000	0.000
12	A	82	VAL	0	0.066	-0.090	18.169	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	82	VAL	0	-0.043	0.129	18.149	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	83	ALA	0	0.119	-0.138	19.978	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	83	ALA	0	-0.067	0.117	24.754	0.004	0.004	0.000	0.000	0.000	0.000
16	A	84	ALA	0	0.057	-0.086	23.478	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	84	ALA	0	-0.105	0.116	23.057	0.000	0.000	0.000	0.000	0.000	0.000
18	A	85	GLY	0	-0.013	-0.160	24.602	0.026	0.026	0.000	0.000	0.000	0.000
19	A	86	GLU	0	0.078	-0.033	27.839	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	86	GLU	-1	-1.025	-0.826	30.215	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	87	PRO	0	-0.027	-0.113	26.146	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	88	LEU	0	0.118	0.046	25.069	0.023	0.023	0.000	0.000	0.000	0.000
23	A	88	LEU	0	-0.135	0.090	21.931	0.000	0.000	0.000	0.000	0.000	0.000
24	A	89	PRO	0	0.032	-0.097	24.397	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	90	ALA	0	0.079	-0.036	20.948	0.013	0.013	0.000	0.000	0.000	0.000
26	A	90	ALA	0	-0.058	0.114	19.951	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	91	GLN	0	0.064	-0.074	20.389	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	91	GLN	0	-0.082	0.094	20.544	0.004	0.004	0.000	0.000	0.000	0.000
29	A	92	TRP	0	0.095	-0.080	16.296	0.017	0.017	0.000	0.000	0.000	0.000
30	A	92	TRP	0	-0.123	0.056	15.210	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	93	HIS	0	0.117	-0.108	14.296	0.028	0.028	0.000	0.000	0.000	0.000
32	A	93	HIS	0	-0.067	0.107	13.948	0.021	0.021	0.000	0.000	0.000	0.000
33	A	94	ILE	0	0.001	-0.116	9.872	0.001	0.001	0.000	0.000	0.000	0.000
34	A	94	ILE	0	-0.070	0.102	7.816	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	95	GLU	0	0.108	-0.120	10.863	0.114	0.114	0.000	0.000	0.000	0.000
36	A	95	GLU	-1	-0.990	-0.840	11.992	-0.720	-0.720	0.000	0.000	0.000	0.000
37	A	96	GLY	0	-0.049	-0.119	8.404	0.289	0.289	0.000	0.000	0.000	0.000
38	A	97	HIS	0	0.063	-0.019	3.916	-0.420	-0.428	0.000	0.005	0.004	0.000
39	A	97	HIS	0	-0.122	0.080	2.840	1.603	2.468	0.168	-0.424	-0.608	-0.001
40	A	98	TYR	0	0.049	-0.104	4.181	1.024	1.204	0.000	-0.032	-0.149	0.000
41	A	98	TYR	0	-0.078	0.098	5.917	0.281	0.281	0.000	0.000	0.000	0.000
42	A	99	GLN	0	0.089	-0.090	3.352	-1.803	-1.113	0.105	-0.494	-0.301	-0.003
43	A	99	GLN	0	-0.076	0.092	2.382	-4.412	-3.076	2.676	-2.139	-1.873	-0.014
44	A	100	VAL	0	0.044	-0.122	3.788	0.127	0.155	0.000	-0.024	-0.005	0.000
45	A	100	VAL	0	-0.067	0.101	6.098	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	101	ASP	0	0.130	-0.089	4.930	-0.570	-0.587	-0.002	-0.003	0.022	0.000
47	A	101	ASP	-1	-0.912	-0.798	7.650	0.295	0.295	0.000	0.000	0.000	0.000
48	A	102	PRO	0	-0.010	-0.127	4.674	-0.203	-0.175	-0.001	-0.007	-0.019	0.000
49	A	103	SER	0	0.074	0.001	7.321	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	103	SER	0	-0.049	0.078	10.336	0.037	0.037	0.000	0.000	0.000	0.000
51	A	104	LEU	0	0.020	-0.116	9.762	0.052	0.052	0.000	0.000	0.000	0.000
52	A	104	LEU	0	-0.099	0.100	9.581	0.010	0.010	0.000	0.000	0.000	0.000
53	A	105	PHE	0	-0.006	-0.094	11.464	0.057	0.057	0.000	0.000	0.000	0.000
54	A	105	PHE	0	-0.068	0.094	8.975	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	106	LYS	0	0.157	-0.047	13.258	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	106	LYS	1	0.832	1.052	16.774	0.182	0.182	0.000	0.000	0.000	0.000
57	A	107	PRO	0	-0.076	-0.168	15.381	0.034	0.034	0.000	0.000	0.000	0.000
58	A	108	ASN	0	0.155	0.066	11.182	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	108	ASN	0	-0.084	0.063	9.971	0.062	0.062	0.000	0.000	0.000	0.000
60	A	109	ALA	0	0.097	-0.087	9.787	0.070	0.070	0.000	0.000	0.000	0.000
61	A	109	ALA	0	-0.086	0.095	8.852	0.001	0.001	0.000	0.000	0.000	0.000
62	A	110	ASP	0	0.034	-0.109	8.250	-0.283	-0.283	0.000	0.000	0.000	0.000
63	A	110	ASP	-1	-0.912	-0.817	9.813	-1.069	-1.069	0.000	0.000	0.000	0.000
64	A	111	PHE	0	0.056	-0.112	7.858	-0.711	-0.711	0.000	0.000	0.000	0.000
65	A	111	PHE	0	-0.079	0.061	9.582	0.136	0.136	0.000	0.000	0.000	0.000
66	A	112	LEU	0	0.059	-0.083	9.083	0.312	0.312	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.061	0.089	7.488	0.032	0.032	0.000	0.000	0.000	0.000
68	A	113	LEU	0	0.042	-0.102	10.644	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	113	LEU	0	-0.049	0.113	13.974	0.034	0.034	0.000	0.000	0.000	0.000
70	A	114	ARG	0	0.131	-0.089	14.118	0.015	0.015	0.000	0.000	0.000	0.000
71	A	114	ARG	1	0.763	1.027	14.437	0.506	0.506	0.000	0.000	0.000	0.000
72	A	115	VAL	0	0.086	-0.148	16.135	0.009	0.009	0.000	0.000	0.000	0.000
73	A	115	VAL	0	-0.083	0.139	17.743	0.002	0.002	0.000	0.000	0.000	0.000
74	A	116	SER	0	0.041	-0.058	19.338	0.019	0.019	0.000	0.000	0.000	0.000
75	A	116	SER	0	-0.076	0.069	21.660	0.004	0.004	0.000	0.000	0.000	0.000
76	A	117	GLY	0	-0.002	-0.101	22.570	0.004	0.004	0.000	0.000	0.000	0.000
77	A	118	MET	0	0.084	0.012	24.905	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	118	MET	0	-0.117	0.107	25.672	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	SER	0	0.101	-0.073	27.380	0.018	0.018	0.000	0.000	0.000	0.000
80	A	119	SER	0	0.004	0.078	27.164	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	120	MET	0	0.070	-0.066	24.917	0.020	0.020	0.000	0.000	0.000	0.000
82	A	120	MET	0	-0.125	0.103	24.076	0.001	0.001	0.000	0.000	0.000	0.000
83	A	121	LYS	0	0.188	-0.053	25.378	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.746	0.966	28.135	0.144	0.144	0.000	0.000	0.000	0.000
85	A	122	ASP	0	0.024	-0.087	27.305	0.001	0.001	0.000	0.000	0.000	0.000
86	A	122	ASP	-1	-0.915	-0.797	30.486	-0.140	-0.140	0.000	0.000	0.000	0.000
87	A	123	ILE	0	0.042	-0.138	25.783	0.016	0.016	0.000	0.000	0.000	0.000
88	A	123	ILE	0	-0.107	0.084	23.776	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	124	GLY	0	0.000	-0.123	23.768	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	125	ILE	0	0.090	0.026	21.289	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	125	ILE	0	-0.118	0.080	20.257	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	126	MET	0	0.086	-0.121	21.630	0.010	0.010	0.000	0.000	0.000	0.000
93	A	126	MET	0	-0.117	0.080	22.422	0.007	0.007	0.000	0.000	0.000	0.000
94	A	127	ASP	0	0.138	-0.095	21.194	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	127	ASP	-1	-0.908	-0.820	23.400	-0.267	-0.267	0.000	0.000	0.000	0.000
96	A	128	GLY	0	-0.036	-0.114	19.406	0.020	0.020	0.000	0.000	0.000	0.000
97	A	129	ASP	0	0.104	-0.020	17.379	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	129	ASP	-1	-0.805	-0.719	17.754	-0.291	-0.291	0.000	0.000	0.000	0.000
99	A	130	LEU	0	0.047	-0.082	12.897	0.004	0.004	0.000	0.000	0.000	0.000
100	A	130	LEU	0	-0.102	0.095	10.733	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.112	-0.098	14.219	0.041	0.041	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.130	0.085	15.784	0.021	0.021	0.000	0.000	0.000	0.000
103	A	132	ALA	0	0.149	-0.072	11.550	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	132	ALA	0	-0.088	0.089	11.342	0.008	0.008	0.000	0.000	0.000	0.000
105	A	133	VAL	0	0.016	-0.147	11.750	0.172	0.172	0.000	0.000	0.000	0.000
106	A	133	VAL	0	-0.062	0.121	13.323	0.020	0.020	0.000	0.000	0.000	0.000
107	A	134	HIS	0	0.117	-0.066	12.041	-0.241	-0.241	0.000	0.000	0.000	0.000
108	A	134	HIS	0	-0.114	0.077	13.232	0.128	0.128	0.000	0.000	0.000	0.000
109	A	135	LYS	0	0.076	-0.113	13.238	0.104	0.104	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.735	1.005	13.388	0.692	0.692	0.000	0.000	0.000	0.000
111	A	136	THR	0	0.010	-0.083	14.942	0.015	0.015	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.034	0.052	17.948	0.018	0.018	0.000	0.000	0.000	0.000
113	A	137	GLN	0	0.157	-0.063	18.424	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	137	GLN	0	-0.141	0.074	21.817	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	ASP	0	0.008	-0.117	21.865	0.009	0.009	0.000	0.000	0.000	0.000
116	A	138	ASP	-1	-1.013	-0.837	23.678	-0.260	-0.260	0.000	0.000	0.000	0.000
117	A	139	VAL	0	0.122	-0.133	23.154	0.004	0.004	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.059	0.149	21.335	0.001	0.001	0.000	0.000	0.000	0.000
119	A	140	ARG	0	0.049	-0.065	24.065	0.013	0.013	0.000	0.000	0.000	0.000
120	A	140	ARG	1	0.829	1.030	26.294	0.178	0.178	0.000	0.000	0.000	0.000
121	A	141	ASN	0	0.161	-0.083	27.008	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	141	ASN	0	-0.135	0.062	31.152	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.010	-0.108	28.968	0.008	0.008	0.000	0.000	0.000	0.000
124	A	143	GLN	0	0.025	0.011	24.380	0.010	0.010	0.000	0.000	0.000	0.000
125	A	143	GLN	0	-0.002	0.108	22.516	0.001	0.001	0.000	0.000	0.000	0.000
126	A	144	VAL	0	0.118	-0.090	22.700	0.016	0.016	0.000	0.000	0.000	0.000
127	A	144	VAL	0	-0.075	0.115	21.603	0.000	0.000	0.000	0.000	0.000	0.000
128	A	145	VAL	0	0.027	-0.102	21.273	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.046	0.080	22.515	0.005	0.005	0.000	0.000	0.000	0.000
130	A	146	VAL	0	0.148	-0.057	19.320	0.032	0.032	0.000	0.000	0.000	0.000
131	A	146	VAL	0	-0.077	0.111	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.064	-0.117	20.808	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	147	ALA	0	-0.084	0.097	24.816	0.008	0.008	0.000	0.000	0.000	0.000
134	A	148	ARG	0	0.140	-0.087	23.612	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.689	0.983	19.314	0.474	0.474	0.000	0.000	0.000	0.000
136	A	149	ILE	0	-0.002	-0.126	24.781	0.010	0.010	0.000	0.000	0.000	0.000
137	A	149	ILE	0	-0.086	0.099	27.896	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	ASP	0	0.131	-0.054	28.313	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.949	-0.845	31.274	-0.217	-0.217	0.000	0.000	0.000	0.000
140	A	151	ASP	0	0.002	-0.142	25.808	0.002	0.002	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-1.007	-0.847	25.836	-0.285	-0.285	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.152	-0.132	24.864	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.078	0.125	26.812	0.005	0.005	0.000	0.000	0.000	0.000
144	A	153	VAL	0	0.044	-0.134	21.748	0.019	0.019	0.000	0.000	0.000	0.000
145	A	153	VAL	0	-0.090	0.116	20.192	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.079	-0.077	23.268	0.007	0.007	0.000	0.000	0.000	0.000
147	A	154	THR	0	-0.027	0.062	25.440	0.006	0.006	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.048	-0.076	21.770	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.095	0.084	20.723	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.070	-0.120	22.962	0.019	0.019	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.053	0.101	26.679	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	ARG	0	0.138	-0.078	25.008	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.675	0.980	26.190	0.206	0.206	0.000	0.000	0.000	0.000
154	A	158	LEU	0	0.119	-0.106	27.039	0.012	0.012	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.103	0.113	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	LYS	0	0.107	-0.097	28.430	0.008	0.008	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.787	1.063	32.421	0.139	0.139	0.000	0.000	0.000	0.000
158	A	160	LYS	0	0.147	-0.078	31.943	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.817	1.058	30.770	0.175	0.175	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.061	-0.108	33.230	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.069	0.109	36.557	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.039	-0.088	36.818	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.086	0.054	35.868	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	163	ASN	0	-0.088	0.059	38.027	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	LYS	0	0.195	-0.065	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.781	1.009	37.199	0.134	0.134	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.027	-0.159	32.289	0.007	0.007	0.000	0.000	0.000	0.000
168	A	165	VAL	0	-0.034	0.126	30.153	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	166	GLU	0	0.100	-0.081	33.268	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	166	GLU	-1	-0.922	-0.826	34.008	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	167	LEU	0	0.043	-0.103	29.639	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	167	LEU	0	-0.066	0.119	27.170	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	168	LEU	0	0.024	-0.137	30.045	0.007	0.007	0.000	0.000	0.000	0.000
174	A	168	LEU	0	-0.072	0.102	30.747	0.003	0.003	0.000	0.000	0.000	0.000
175	A	169	PRO	0	0.058	-0.077	28.918	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	170	GLU	0	0.105	0.016	28.604	0.009	0.009	0.000	0.000	0.000	0.000
177	A	170	GLU	-1	-0.992	-0.833	27.309	-0.181	-0.181	0.000	0.000	0.000	0.000
178	A	171	ASN	0	0.210	-0.062	29.814	0.001	0.001	0.000	0.000	0.000	0.000
179	A	171	ASN	0	-0.150	0.051	30.418	0.012	0.012	0.000	0.000	0.000	0.000
180	A	172	SER	0	0.025	-0.080	32.205	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	172	SER	0	-0.011	0.069	36.777	0.003	0.003	0.000	0.000	0.000	0.000
182	A	173	GLU	0	0.098	-0.067	35.056	0.006	0.006	0.000	0.000	0.000	0.000
183	A	173	GLU	-1	-1.046	-0.868	34.386	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	174	PHE	0	-0.028	-0.114	32.841	0.004	0.004	0.000	0.000	0.000	0.000
185	A	174	PHE	0	-0.069	0.087	30.306	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	175	LYS	0	0.082	-0.091	34.375	0.005	0.005	0.000	0.000	0.000	0.000
187	A	175	LYS	1	0.902	1.075	36.439	0.124	0.124	0.000	0.000	0.000	0.000
188	A	176	PRO	0	-0.019	-0.105	33.372	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	177	ILE	0	0.075	0.002	32.348	0.013	0.013	0.000	0.000	0.000	0.000
190	A	177	ILE	0	-0.033	0.131	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	178	VAL	0	0.027	-0.110	33.407	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	178	VAL	0	-0.088	0.073	36.789	0.002	0.002	0.000	0.000	0.000	0.000
193	A	179	VAL	0	0.072	-0.112	33.267	0.005	0.005	0.000	0.000	0.000	0.000
194	A	179	VAL	0	-0.037	0.126	31.386	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	180	ASP	0	0.150	-0.067	34.750	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	180	ASP	-1	-0.872	-0.769	38.686	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	181	LEU	0	0.045	-0.110	34.546	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	181	LEU	0	-0.101	0.077	31.881	0.000	0.000	0.000	0.000	0.000	0.000
199	A	182	ARG	0	0.084	-0.087	35.387	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	182	ARG	1	0.746	0.951	39.173	0.122	0.122	0.000	0.000	0.000	0.000
201	A	183	GLN	0	0.030	-0.092	37.897	0.004	0.004	0.000	0.000	0.000	0.000
202	A	183	GLN	0	-0.125	0.080	37.876	0.003	0.003	0.000	0.000	0.000	0.000
203	A	184	GLN	0	0.064	-0.067	34.487	0.005	0.005	0.000	0.000	0.000	0.000
204	A	184	GLN	0	-0.111	0.053	32.547	0.007	0.007	0.000	0.000	0.000	0.000
205	A	185	SER	0	0.040	-0.075	30.571	0.005	0.005	0.000	0.000	0.000	0.000
206	A	185	SER	0	-0.001	0.071	29.672	0.004	0.004	0.000	0.000	0.000	0.000
207	A	186	PHE	0	0.102	-0.058	28.780	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	186	PHE	0	-0.102	0.068	27.735	0.001	0.001	0.000	0.000	0.000	0.000
209	A	187	THR	0	-0.017	-0.076	24.448	0.013	0.013	0.000	0.000	0.000	0.000
210	A	187	THR	0	-0.004	0.061	22.485	0.009	0.009	0.000	0.000	0.000	0.000
211	A	188	ILE	0	0.095	-0.080	23.176	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	188	ILE	0	-0.081	0.110	21.842	0.006	0.006	0.000	0.000	0.000	0.000
213	A	189	GLU	0	0.053	-0.116	19.165	0.009	0.009	0.000	0.000	0.000	0.000
214	A	189	GLU	-1	-0.892	-0.795	18.094	-0.585	-0.585	0.000	0.000	0.000	0.000
215	A	190	GLY	0	0.057	-0.086	17.241	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	191	LEU	0	0.093	0.019	17.686	0.045	0.045	0.000	0.000	0.000	0.000
217	A	191	LEU	0	-0.124	0.075	18.051	0.014	0.014	0.000	0.000	0.000	0.000
218	A	192	ALA	0	0.131	-0.075	16.569	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	192	ALA	0	-0.087	0.096	18.379	0.009	0.009	0.000	0.000	0.000	0.000
220	A	193	VAL	0	-0.076	-0.175	15.486	0.077	0.077	0.000	0.000	0.000	0.000
221	A	193	VAL	0	-0.050	0.130	13.496	0.002	0.002	0.000	0.000	0.000	0.000
222	A	194	GLY	0	0.043	-0.105	14.400	0.037	0.037	0.000	0.000	0.000	0.000
223	A	195	VAL	0	0.034	-0.015	15.132	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	195	VAL	0	-0.038	0.119	16.972	0.007	0.007	0.000	0.000	0.000	0.000
225	A	196	ILE	0	0.041	-0.093	12.468	0.080	0.080	0.000	0.000	0.000	0.000
226	A	196	ILE	0	-0.062	0.104	9.697	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	197	ARG	0	0.135	-0.097	13.980	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	197	ARG	1	0.682	0.963	18.029	0.240	0.240	0.000	0.000	0.000	0.000
229	A	198	ASN	0	-0.060	-0.102	14.533	0.057	0.057	0.000	0.000	0.000	0.000
230	A	198	ASN	0	0.043	0.004	12.272	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLY)