FMO DATABASE

FMODB ID: 3KQGL

Calculation Name: 4NEE-E-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NEE

Chain ID: E

ChEMBL ID:

UniProt ID: P18484

Base Structure: X-ray

Registration Date: 2025-07-11

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1291056.677656
FMO2-HF: Nuclear repulsion	1235535.047022
FMO2-HF: Total energy	-55521.630633
FMO2-MP2: Total energy	-55685.288154

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(E:55:ALA)

Summations of interaction energy for fragment #1(E:55:ALA)

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.
-8.957	-13.154	12.884	-1.326	-7.361	0.003

Interaction energy analysis for fragmet #1(E:55:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.197 / q_NPA : 0.051

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].
4	E	56	ALA	0	-0.095	0.106	4.630	-0.396	-0.220	-0.001	-0.093	-0.082	0.000
5	E	57	ALA	0	0.184	-0.056	3.884	1.988	2.948	-0.003	-0.465	-0.492	0.002
6	E	57	ALA	0	-0.027	0.106	6.516	-0.210	-0.210	0.000	0.000	0.000	0.000
7	E	58	ALA	0	0.061	-0.079	2.871	2.493	1.049	-0.021	1.735	-0.270	0.000
8	E	58	ALA	0	-0.121	0.073	1.845	-0.033	-1.474	3.752	-1.557	-0.753	0.002
9	E	59	ALA	0	0.097	-0.101	2.186	-4.260	-7.682	3.292	1.937	-1.806	0.006
10	E	59	ALA	0	-0.080	0.104	2.797	1.762	1.529	2.946	-1.779	-0.935	0.011
11	E	60	ALA	0	0.019	-0.147	3.912	-1.471	-1.261	0.040	-0.041	-0.209	0.002
12	E	60	ALA	0	-0.056	0.107	6.819	-0.169	-0.169	0.000	0.000	0.000	0.000
13	E	61	ALA	0	-0.083	-0.129	6.836	-0.568	-0.568	0.000	0.000	0.000	0.000
14	E	61	ALA	0	0.048	0.047	7.693	-0.108	-0.108	0.000	0.000	0.000	0.000
15	E	72	PRO	0	-0.035	-0.045	19.617	0.021	0.021	0.000	0.000	0.000	0.000
16	E	73	GLN	0	0.060	0.023	19.463	-0.057	-0.057	0.000	0.000	0.000	0.000
17	E	73	GLN	0	-0.073	0.080	18.894	-0.007	-0.007	0.000	0.000	0.000	0.000
18	E	74	VAL	0	0.055	-0.093	20.057	-0.050	-0.050	0.000	0.000	0.000	0.000
19	E	74	VAL	0	-0.106	0.107	19.278	-0.001	-0.001	0.000	0.000	0.000	0.000
20	E	75	PRO	0	-0.001	-0.117	21.524	-0.015	-0.015	0.000	0.000	0.000	0.000
21	E	76	LEU	0	0.174	0.031	23.187	0.029	0.029	0.000	0.000	0.000	0.000
22	E	76	LEU	0	-0.129	0.089	23.149	-0.005	-0.005	0.000	0.000	0.000	0.000
23	E	77	ARG	0	0.045	-0.128	22.578	-0.023	-0.023	0.000	0.000	0.000	0.000
24	E	77	ARG	1	0.797	1.059	18.292	-0.459	-0.459	0.000	0.000	0.000	0.000
25	E	78	PRO	0	-0.010	-0.105	23.235	-0.002	-0.002	0.000	0.000	0.000	0.000
26	E	79	MET	0	0.140	-0.010	21.780	0.024	0.024	0.000	0.000	0.000	0.000
27	E	79	MET	0	-0.084	0.149	17.752	-0.004	-0.004	0.000	0.000	0.000	0.000
28	E	80	THR	0	-0.029	-0.093	21.980	-0.026	-0.026	0.000	0.000	0.000	0.000
29	E	80	THR	0	-0.030	0.043	23.523	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	81	TYR	0	0.207	-0.033	21.571	0.014	0.014	0.000	0.000	0.000	0.000
31	E	81	TYR	0	-0.165	0.037	23.032	0.010	0.010	0.000	0.000	0.000	0.000
32	E	82	LYS	0	0.090	-0.084	20.988	-0.015	-0.015	0.000	0.000	0.000	0.000
33	E	82	LYS	1	0.780	0.982	20.408	-0.190	-0.190	0.000	0.000	0.000	0.000
34	E	83	ALA	0	0.096	-0.086	19.076	0.007	0.007	0.000	0.000	0.000	0.000
35	E	83	ALA	0	-0.077	0.097	19.149	0.003	0.003	0.000	0.000	0.000	0.000
36	E	84	ALA	0	0.134	-0.082	16.928	0.063	0.063	0.000	0.000	0.000	0.000
37	E	84	ALA	0	-0.014	0.132	18.040	-0.007	-0.007	0.000	0.000	0.000	0.000
38	E	85	VAL	0	0.139	-0.049	15.979	-0.021	-0.021	0.000	0.000	0.000	0.000
39	E	85	VAL	0	-0.105	0.102	18.164	-0.006	-0.006	0.000	0.000	0.000	0.000
40	E	86	ASP	0	0.058	-0.122	15.700	-0.041	-0.041	0.000	0.000	0.000	0.000
41	E	86	ASP	-1	-0.956	-0.808	16.470	0.221	0.221	0.000	0.000	0.000	0.000
42	E	87	LEU	0	0.094	-0.098	13.262	0.070	0.070	0.000	0.000	0.000	0.000
43	E	87	LEU	0	-0.110	0.101	12.100	0.017	0.017	0.000	0.000	0.000	0.000
44	E	88	SER	0	-0.006	-0.127	11.580	0.081	0.081	0.000	0.000	0.000	0.000
45	E	88	SER	0	-0.036	0.045	13.650	-0.046	-0.046	0.000	0.000	0.000	0.000
46	E	89	HIS	0	0.041	-0.093	10.923	-0.110	-0.110	0.000	0.000	0.000	0.000
47	E	89	HIS	0	-0.067	0.113	13.283	-0.050	-0.050	0.000	0.000	0.000	0.000
48	E	90	PHE	0	0.186	-0.042	10.361	-0.079	-0.079	0.000	0.000	0.000	0.000
49	E	90	PHE	0	-0.132	0.073	8.611	0.114	0.114	0.000	0.000	0.000	0.000
50	E	91	LEU	0	0.101	-0.082	6.887	0.377	0.377	0.000	0.000	0.000	0.000
51	E	91	LEU	0	-0.092	0.093	7.210	0.013	0.013	0.000	0.000	0.000	0.000
52	E	92	LYS	0	0.105	-0.093	5.975	-0.297	-0.297	0.000	0.000	0.000	0.000
53	E	92	LYS	1	0.786	1.046	9.755	0.461	0.461	0.000	0.000	0.000	0.000
54	E	93	GLU	0	0.025	-0.162	7.559	-0.369	-0.369	0.000	0.000	0.000	0.000
55	E	93	GLU	-1	-1.016	-0.844	9.578	0.300	0.300	0.000	0.000	0.000	0.000
56	E	94	LYS	0	0.058	-0.092	5.175	-0.201	-0.160	-0.002	-0.003	-0.037	0.000
57	E	94	LYS	1	0.654	0.978	3.389	-6.394	-5.961	0.024	-0.198	-0.258	0.001
58	E	95	GLY	0	-0.029	-0.093	3.242	-0.576	0.728	0.068	-0.706	-0.666	-0.005
59	E	96	GLY	0	-0.008	-0.038	2.407	-2.549	-3.399	2.790	-0.142	-1.799	-0.016
60	E	97	LEU	0	0.056	-0.011	4.464	1.181	1.250	-0.001	-0.014	-0.054	0.000
61	E	97	LEU	0	-0.036	0.112	6.703	0.053	0.053	0.000	0.000	0.000	0.000
62	E	98	GLU	0	0.151	-0.084	7.205	0.295	0.295	0.000	0.000	0.000	0.000
63	E	98	GLU	-1	-0.913	-0.776	8.443	-1.103	-1.103	0.000	0.000	0.000	0.000
64	E	99	GLY	0	-0.064	-0.122	8.306	-0.453	-0.453	0.000	0.000	0.000	0.000
65	E	100	LEU	0	0.133	-0.005	7.893	0.130	0.130	0.000	0.000	0.000	0.000
66	E	100	LEU	0	-0.199	0.069	6.012	-0.064	-0.064	0.000	0.000	0.000	0.000
67	E	101	ILE	0	0.093	-0.090	9.008	0.204	0.204	0.000	0.000	0.000	0.000
68	E	101	ILE	0	-0.079	0.117	12.333	-0.008	-0.008	0.000	0.000	0.000	0.000
69	E	102	HIS	0	0.083	-0.144	11.587	-0.102	-0.102	0.000	0.000	0.000	0.000
70	E	102	HIS	0	-0.090	0.104	14.162	-0.018	-0.018	0.000	0.000	0.000	0.000
71	E	103	SER	0	0.042	-0.047	13.737	0.017	0.017	0.000	0.000	0.000	0.000
72	E	103	SER	0	-0.050	0.047	13.329	0.033	0.033	0.000	0.000	0.000	0.000
73	E	104	GLN	0	0.133	-0.123	14.719	-0.006	-0.006	0.000	0.000	0.000	0.000
74	E	104	GLN	0	-0.089	0.113	18.331	-0.042	-0.042	0.000	0.000	0.000	0.000
75	E	105	ARG	0	0.138	-0.052	15.033	0.058	0.058	0.000	0.000	0.000	0.000
76	E	105	ARG	1	0.827	1.042	12.094	0.143	0.143	0.000	0.000	0.000	0.000
77	E	106	ARG	0	0.000	-0.130	11.065	0.179	0.179	0.000	0.000	0.000	0.000
78	E	106	ARG	1	0.815	1.040	8.607	1.088	1.088	0.000	0.000	0.000	0.000
79	E	107	GLN	0	0.130	-0.085	11.284	0.153	0.153	0.000	0.000	0.000	0.000
80	E	107	GLN	0	-0.046	0.122	13.881	-0.094	-0.094	0.000	0.000	0.000	0.000
81	E	108	ASP	0	0.094	-0.099	13.339	0.100	0.100	0.000	0.000	0.000	0.000
82	E	108	ASP	-1	-0.936	-0.805	15.360	0.110	0.110	0.000	0.000	0.000	0.000
83	E	109	ILE	0	0.089	-0.080	11.099	0.057	0.057	0.000	0.000	0.000	0.000
84	E	109	ILE	0	-0.110	0.085	9.383	0.011	0.011	0.000	0.000	0.000	0.000
85	E	110	LEU	0	0.120	-0.072	10.112	0.335	0.335	0.000	0.000	0.000	0.000
86	E	110	LEU	0	-0.127	0.075	8.149	-0.027	-0.027	0.000	0.000	0.000	0.000
87	E	111	ASP	0	0.092	-0.115	10.914	0.174	0.174	0.000	0.000	0.000	0.000
88	E	111	ASP	-1	-0.887	-0.786	15.434	0.164	0.164	0.000	0.000	0.000	0.000
89	E	112	LEU	0	0.087	-0.118	14.364	0.014	0.014	0.000	0.000	0.000	0.000
90	E	112	LEU	0	-0.078	0.103	14.158	0.002	0.002	0.000	0.000	0.000	0.000
91	E	113	TRP	0	0.090	-0.084	10.821	-0.055	-0.055	0.000	0.000	0.000	0.000
92	E	113	TRP	0	-0.076	0.109	9.470	0.307	0.307	0.000	0.000	0.000	0.000
93	E	114	ILE	0	0.093	-0.081	12.345	0.095	0.095	0.000	0.000	0.000	0.000
94	E	114	ILE	0	-0.099	0.089	11.223	-0.006	-0.006	0.000	0.000	0.000	0.000
95	E	115	TYR	0	0.037	-0.112	13.802	-0.021	-0.021	0.000	0.000	0.000	0.000
96	E	115	TYR	0	-0.069	0.112	17.156	-0.025	-0.025	0.000	0.000	0.000	0.000
97	E	116	HIS	0	0.091	-0.075	16.066	-0.063	-0.063	0.000	0.000	0.000	0.000
98	E	116	HIS	0	-0.087	0.077	15.517	-0.016	-0.016	0.000	0.000	0.000	0.000
99	E	117	THR	0	0.028	-0.107	13.919	-0.093	-0.093	0.000	0.000	0.000	0.000
100	E	117	THR	0	-0.095	0.047	12.667	0.072	0.072	0.000	0.000	0.000	0.000
101	E	118	GLN	0	-0.010	-0.107	15.409	-0.031	-0.031	0.000	0.000	0.000	0.000
102	E	118	GLN	0	-0.064	0.083	13.717	-0.104	-0.104	0.000	0.000	0.000	0.000
103	E	119	GLY	0	0.055	-0.070	17.007	-0.074	-0.074	0.000	0.000	0.000	0.000
104	E	120	TYR	0	0.051	-0.003	18.594	-0.058	-0.058	0.000	0.000	0.000	0.000
105	E	120	TYR	0	-0.064	0.100	16.717	-0.008	-0.008	0.000	0.000	0.000	0.000
106	E	121	PHE	0	0.158	-0.081	19.206	0.044	0.044	0.000	0.000	0.000	0.000
107	E	121	PHE	0	-0.066	0.107	23.197	0.003	0.003	0.000	0.000	0.000	0.000
108	E	122	PRO	0	-0.052	-0.112	18.092	-0.019	-0.019	0.000	0.000	0.000	0.000
109	E	123	ASP	0	0.089	-0.018	19.695	-0.015	-0.015	0.000	0.000	0.000	0.000
110	E	123	ASP	-1	-0.918	-0.814	23.361	0.142	0.142	0.000	0.000	0.000	0.000
111	E	124	TRP	0	0.043	-0.085	20.357	-0.039	-0.039	0.000	0.000	0.000	0.000
112	E	124	TRP	0	-0.108	0.069	14.214	-0.015	-0.015	0.000	0.000	0.000	0.000
113	E	125	GLN	0	0.093	-0.078	17.003	-0.038	-0.038	0.000	0.000	0.000	0.000
114	E	125	GLN	0	-0.094	0.108	13.246	-0.120	-0.120	0.000	0.000	0.000	0.000
115	E	126	ASN	0	0.140	-0.074	18.428	-0.013	-0.013	0.000	0.000	0.000	0.000
116	E	126	ASN	0	-0.143	0.071	22.482	-0.018	-0.018	0.000	0.000	0.000	0.000
117	E	127	TYR	0	0.039	-0.125	20.735	0.005	0.005	0.000	0.000	0.000	0.000
118	E	127	TYR	0	-0.049	0.079	14.930	-0.031	-0.031	0.000	0.000	0.000	0.000
119	E	128	THR	0	0.029	-0.077	21.774	0.019	0.019	0.000	0.000	0.000	0.000
120	E	128	THR	0	-0.027	0.055	24.888	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	129	PRO	0	-0.023	-0.086	24.349	-0.018	-0.018	0.000	0.000	0.000	0.000
122	E	130	GLY	0	-0.003	0.038	25.962	-0.012	-0.012	0.000	0.000	0.000	0.000
123	E	131	PRO	0	-0.034	-0.039	26.411	0.019	0.019	0.000	0.000	0.000	0.000
124	E	132	GLY	0	0.001	-0.010	25.222	0.013	0.013	0.000	0.000	0.000	0.000
125	E	133	VAL	0	0.151	0.009	21.814	-0.012	-0.012	0.000	0.000	0.000	0.000
126	E	133	VAL	0	-0.155	0.069	20.717	0.000	0.000	0.000	0.000	0.000	0.000
127	E	134	ARG	0	-0.002	-0.125	20.815	0.034	0.034	0.000	0.000	0.000	0.000
128	E	134	ARG	1	0.666	0.960	20.263	0.248	0.248	0.000	0.000	0.000	0.000
129	E	135	TYR	0	0.087	-0.128	20.209	-0.042	-0.042	0.000	0.000	0.000	0.000
130	E	135	TYR	0	-0.097	0.090	22.139	-0.011	-0.011	0.000	0.000	0.000	0.000
131	E	136	PRO	0	0.012	-0.086	18.588	0.025	0.025	0.000	0.000	0.000	0.000
132	E	137	LEU	0	0.105	-0.026	20.672	-0.003	-0.003	0.000	0.000	0.000	0.000
133	E	137	LEU	0	-0.094	0.116	23.533	0.003	0.003	0.000	0.000	0.000	0.000
134	E	138	THR	0	-0.004	-0.110	21.076	0.006	0.006	0.000	0.000	0.000	0.000
135	E	138	THR	0	-0.078	0.064	20.139	0.011	0.011	0.000	0.000	0.000	0.000
136	E	139	PHE	0	0.124	-0.094	20.943	-0.022	-0.022	0.000	0.000	0.000	0.000
137	E	139	PHE	0	-0.089	0.111	23.779	0.008	0.008	0.000	0.000	0.000	0.000
138	E	140	GLY	0	0.024	-0.109	20.376	0.029	0.029	0.000	0.000	0.000	0.000
139	E	141	TRP	0	0.149	0.026	16.796	0.024	0.024	0.000	0.000	0.000	0.000
140	E	141	TRP	0	-0.130	0.076	11.294	0.023	0.023	0.000	0.000	0.000	0.000
141	E	142	CYS	0	0.010	-0.136	15.611	-0.016	-0.016	0.000	0.000	0.000	0.000
142	E	142	CYS	0	-0.145	0.096	14.875	0.011	0.011	0.000	0.000	0.000	0.000
143	E	143	TYR	0	0.110	-0.097	13.651	-0.060	-0.060	0.000	0.000	0.000	0.000
144	E	143	TYR	0	-0.132	0.079	8.347	0.101	0.101	0.000	0.000	0.000	0.000
145	E	144	LYS	0	0.151	-0.060	14.918	0.080	0.080	0.000	0.000	0.000	0.000
146	E	144	LYS	1	0.769	1.002	17.558	0.377	0.377	0.000	0.000	0.000	0.000
147	E	145	LEU	0	0.097	-0.108	15.815	-0.107	-0.107	0.000	0.000	0.000	0.000
148	E	145	LEU	0	-0.081	0.107	14.957	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	146	VAL	0	0.014	-0.094	16.904	0.082	0.082	0.000	0.000	0.000	0.000
150	E	146	VAL	0	-0.056	0.072	17.029	0.006	0.006	0.000	0.000	0.000	0.000
151	E	147	PRO	0	0.066	-0.067	18.072	-0.059	-0.059	0.000	0.000	0.000	0.000
152	E	148	VAL	0	0.090	-0.009	18.725	0.001	0.001	0.000	0.000	0.000	0.000
153	E	148	VAL	0	-0.108	0.095	16.667	-0.009	-0.009	0.000	0.000	0.000	0.000
154	E	149	GLU	0	0.056	-0.123	19.696	0.044	0.044	0.000	0.000	0.000	0.000
155	E	149	GLU	-1	-0.924	-0.792	22.025	-0.450	-0.450	0.000	0.000	0.000	0.000
156	E	150	PRO	0	0.056	-0.084	22.053	-0.029	-0.029	0.000	0.000	0.000	0.000
157	E	151	ASP	0	0.117	0.044	23.982	-0.011	-0.011	0.000	0.000	0.000	0.000
158	E	151	ASP	-1	-0.868	-0.802	24.952	-0.374	-0.374	0.000	0.000	0.000	0.000
159	E	152	LYS	0	0.049	-0.128	20.154	0.014	0.014	0.000	0.000	0.000	0.000
160	E	152	LYS	1	0.737	0.979	19.199	0.458	0.458	0.000	0.000	0.000	0.000
161	E	153	VAL	0	0.093	-0.099	20.043	-0.050	-0.050	0.000	0.000	0.000	0.000
162	E	153	VAL	0	-0.098	0.094	19.917	0.000	0.000	0.000	0.000	0.000	0.000
163	E	154	GLU	0	0.105	-0.116	21.099	-0.014	-0.014	0.000	0.000	0.000	0.000
164	E	154	GLU	-1	-1.055	-0.875	25.057	-0.290	-0.290	0.000	0.000	0.000	0.000
165	E	155	GLU	0	0.006	-0.133	22.353	0.020	0.020	0.000	0.000	0.000	0.000
166	E	155	GLU	-1	-0.913	-0.807	21.729	-0.373	-0.373	0.000	0.000	0.000	0.000
167	E	156	ALA	0	0.087	-0.076	18.233	0.006	0.006	0.000	0.000	0.000	0.000
168	E	156	ALA	0	-0.102	0.081	17.306	-0.017	-0.017	0.000	0.000	0.000	0.000
169	E	157	ASN	0	0.026	-0.090	19.199	-0.033	-0.033	0.000	0.000	0.000	0.000
170	E	157	ASN	0	-0.119	0.045	20.267	0.010	0.010	0.000	0.000	0.000	0.000
171	E	158	LYS	0	0.099	-0.085	21.327	0.039	0.039	0.000	0.000	0.000	0.000
172	E	158	LYS	1	0.730	1.002	23.402	0.336	0.336	0.000	0.000	0.000	0.000
173	E	159	GLY	0	-0.041	-0.121	22.128	-0.031	-0.031	0.000	0.000	0.000	0.000
174	E	160	GLU	0	0.071	-0.037	24.180	-0.012	-0.012	0.000	0.000	0.000	0.000
175	E	160	GLU	-1	-0.999	-0.825	27.000	-0.194	-0.194	0.000	0.000	0.000	0.000
176	E	161	ASN	0	0.019	-0.106	22.520	0.027	0.027	0.000	0.000	0.000	0.000
177	E	161	ASN	0	-0.133	0.045	21.755	0.008	0.008	0.000	0.000	0.000	0.000
178	E	162	THR	0	0.045	-0.099	19.031	-0.006	-0.006	0.000	0.000	0.000	0.000
179	E	162	THR	0	0.003	0.124	18.341	0.008	0.008	0.000	0.000	0.000	0.000
180	E	163	SER	0	0.052	-0.060	18.083	0.041	0.041	0.000	0.000	0.000	0.000
181	E	163	SER	0	-0.055	0.053	17.343	-0.018	-0.018	0.000	0.000	0.000	0.000
182	E	164	LEU	0	0.158	-0.066	19.323	-0.050	-0.050	0.000	0.000	0.000	0.000
183	E	164	LEU	0	-0.076	0.120	22.402	0.008	0.008	0.000	0.000	0.000	0.000
184	E	165	LEU	0	0.085	-0.080	18.955	-0.018	-0.018	0.000	0.000	0.000	0.000
185	E	165	LEU	0	-0.084	0.100	18.577	0.008	0.008	0.000	0.000	0.000	0.000
186	E	166	HIS	0	0.068	-0.125	15.129	0.027	0.027	0.000	0.000	0.000	0.000
187	E	166	HIS	0	-0.059	0.107	11.940	0.069	0.069	0.000	0.000	0.000	0.000
188	E	167	PRO	0	-0.048	-0.131	12.360	0.021	0.021	0.000	0.000	0.000	0.000
189	E	168	VAL	0	0.115	0.005	15.166	0.042	0.042	0.000	0.000	0.000	0.000
190	E	168	VAL	0	-0.059	0.111	14.164	-0.028	-0.028	0.000	0.000	0.000	0.000
191	E	169	SER	0	0.081	-0.043	16.621	0.024	0.024	0.000	0.000	0.000	0.000
192	E	169	SER	0	-0.077	0.048	19.029	-0.018	-0.018	0.000	0.000	0.000	0.000
193	E	170	LEU	0	0.009	-0.112	18.816	0.043	0.043	0.000	0.000	0.000	0.000
194	E	170	LEU	0	-0.099	0.086	17.676	0.001	0.001	0.000	0.000	0.000	0.000
195	E	171	HIS	0	-0.034	-0.103	20.418	0.025	0.025	0.000	0.000	0.000	0.000
196	E	171	HIS	0	-0.118	0.073	22.763	-0.004	-0.004	0.000	0.000	0.000	0.000
197	E	172	GLY	0	0.137	-0.077	20.563	0.021	0.021	0.000	0.000	0.000	0.000
198	E	173	MET	0	0.133	0.007	21.903	0.023	0.023	0.000	0.000	0.000	0.000
199	E	173	MET	0	-0.150	0.077	21.197	0.005	0.005	0.000	0.000	0.000	0.000
200	E	174	ASP	0	0.043	-0.092	20.176	0.030	0.030	0.000	0.000	0.000	0.000
201	E	174	ASP	-1	-0.920	-0.846	18.429	-0.214	-0.214	0.000	0.000	0.000	0.000
202	E	175	ASP	0	0.084	-0.105	21.670	0.029	0.029	0.000	0.000	0.000	0.000
203	E	175	ASP	-1	-0.842	-0.739	21.363	-0.245	-0.245	0.000	0.000	0.000	0.000
204	E	176	PRO	0	-0.006	-0.091	22.970	0.005	0.005	0.000	0.000	0.000	0.000
205	E	177	GLU	0	0.001	-0.017	25.871	0.014	0.014	0.000	0.000	0.000	0.000
206	E	177	GLU	-1	-0.916	-0.830	25.822	-0.167	-0.167	0.000	0.000	0.000	0.000
207	E	178	ARG	0	0.130	-0.069	24.839	-0.012	-0.012	0.000	0.000	0.000	0.000
208	E	178	ARG	1	0.759	1.025	26.496	0.184	0.184	0.000	0.000	0.000	0.000
209	E	179	GLU	0	0.081	-0.133	23.291	-0.009	-0.009	0.000	0.000	0.000	0.000
210	E	179	GLU	-1	-0.894	-0.789	22.632	-0.281	-0.281	0.000	0.000	0.000	0.000
211	E	180	VAL	0	0.081	-0.107	19.541	0.008	0.008	0.000	0.000	0.000	0.000
212	E	180	VAL	0	-0.071	0.115	17.756	-0.007	-0.007	0.000	0.000	0.000	0.000
213	E	181	LEU	0	0.059	-0.112	17.413	-0.006	-0.006	0.000	0.000	0.000	0.000
214	E	181	LEU	0	-0.063	0.115	17.214	-0.002	-0.002	0.000	0.000	0.000	0.000
215	E	182	GLU	0	0.061	-0.173	13.558	-0.054	-0.054	0.000	0.000	0.000	0.000
216	E	182	GLU	-1	-0.851	-0.757	13.118	-1.023	-1.023	0.000	0.000	0.000	0.000
217	E	183	TRP	0	0.081	-0.051	11.403	0.173	0.173	0.000	0.000	0.000	0.000
218	E	183	TRP	0	-0.132	0.074	10.428	-0.060	-0.060	0.000	0.000	0.000	0.000
219	E	184	ARG	0	0.088	-0.103	12.126	-0.217	-0.217	0.000	0.000	0.000	0.000
220	E	184	ARG	1	0.699	0.964	12.755	1.088	1.088	0.000	0.000	0.000	0.000
221	E	185	PHE	0	0.169	-0.071	13.199	0.119	0.119	0.000	0.000	0.000	0.000
222	E	185	PHE	0	-0.113	0.087	11.987	0.020	0.020	0.000	0.000	0.000	0.000
223	E	186	ASP	0	0.086	-0.118	14.169	-0.013	-0.013	0.000	0.000	0.000	0.000
224	E	186	ASP	-1	-0.924	-0.790	18.473	-0.303	-0.303	0.000	0.000	0.000	0.000
225	E	187	SER	0	0.051	-0.086	17.704	0.034	0.034	0.000	0.000	0.000	0.000
226	E	187	SER	0	-0.035	0.060	18.405	-0.012	-0.012	0.000	0.000	0.000	0.000
227	E	188	ARG	0	0.092	-0.076	19.043	0.045	0.045	0.000	0.000	0.000	0.000
228	E	188	ARG	1	0.884	1.090	22.692	0.143	0.143	0.000	0.000	0.000	0.000
229	E	189	LEU	0	0.018	-0.154	20.231	0.032	0.032	0.000	0.000	0.000	0.000
230	E	189	LEU	0	-0.039	0.147	18.085	-0.003	-0.003	0.000	0.000	0.000	0.000
231	E	190	ALA	0	0.136	-0.081	20.733	0.025	0.025	0.000	0.000	0.000	0.000
232	E	190	ALA	0	-0.065	0.112	19.687	0.001	0.001	0.000	0.000	0.000	0.000
233	E	191	PHE	0	0.008	-0.086	21.501	0.030	0.030	0.000	0.000	0.000	0.000
234	E	191	PHE	0	-0.132	0.056	22.244	-0.002	-0.002	0.000	0.000	0.000	0.000
235	E	192	HIS	0	0.166	-0.058	24.879	0.019	0.019	0.000	0.000	0.000	0.000
236	E	192	HIS	0	-0.170	0.036	26.412	0.005	0.005	0.000	0.000	0.000	0.000
237	E	193	HIS	0	0.128	-0.049	25.117	-0.021	-0.021	0.000	0.000	0.000	0.000
238	E	193	HIS	0	-0.123	0.073	25.572	-0.009	-0.009	0.000	0.000	0.000	0.000
239	E	194	VAL	0	0.090	-0.105	25.258	0.015	0.015	0.000	0.000	0.000	0.000
240	E	194	VAL	0	-0.088	0.090	24.629	-0.003	-0.003	0.000	0.000	0.000	0.000
241	E	195	ALA	0	0.153	-0.066	25.519	-0.004	-0.004	0.000	0.000	0.000	0.000
242	E	195	ALA	0	-0.053	0.114	24.705	0.003	0.003	0.000	0.000	0.000	0.000
243	E	196	ARG	0	0.057	-0.081	26.670	0.001	0.001	0.000	0.000	0.000	0.000
244	E	196	ARG	1	0.831	1.042	28.914	0.023	0.023	0.000	0.000	0.000	0.000
245	E	197	GLU	0	0.125	-0.117	29.761	0.010	0.010	0.000	0.000	0.000	0.000
246	E	197	GLU	-1	-0.992	-0.832	30.360	-0.109	-0.109	0.000	0.000	0.000	0.000
247	E	198	LEU	0	0.036	-0.106	29.937	0.007	0.007	0.000	0.000	0.000	0.000
248	E	198	LEU	0	-0.100	0.092	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
249	E	199	HIS	0	-0.009	-0.087	30.482	0.001	0.001	0.000	0.000	0.000	0.000
250	E	199	HIS	1	0.719	0.959	28.853	0.095	0.095	0.000	0.000	0.000	0.000
251	E	200	PRO	0	0.100	-0.101	31.432	0.009	0.009	0.000	0.000	0.000	0.000
252	E	201	GLU	0	0.027	-0.033	33.870	0.010	0.010	0.000	0.000	0.000	0.000
253	E	201	GLU	-1	-0.801	-0.761	33.872	-0.067	-0.067	0.000	0.000	0.000	0.000
254	E	202	TYR	0	-0.019	-0.093	30.164	0.009	0.009	0.000	0.000	0.000	0.000
255	E	202	TYR	0	-0.040	0.107	28.349	-0.006	-0.006	0.000	0.000	0.000	0.000
256	E	203	PHE	0	-0.023	-0.081	31.160	0.013	0.013	0.000	0.000	0.000	0.000
257	E	203	PHE	0	-0.052	-0.033	26.696	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(E:55:ALA)