FMO DATABASE

FMODB ID: 161LZ

Calculation Name: 4L3R-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L3R

Chain ID: A

ChEMBL ID:

UniProt ID:

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	OptH
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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1308253.777107
FMO2-HF: Nuclear repulsion	1252490.822411
FMO2-HF: Total energy	-55762.954696
FMO2-MP2: Total energy	-55926.141063

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:30:ASP)

Summations of interaction energy for fragment #1(A:30:ASP)

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.
-15.167	-12.528	3.145	-2.45	-3.334	0.018

Interaction energy analysis for fragmet #1(A:30:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.094 / q_NPA : -0.006

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	A	31	ASP	-1	-0.968	-0.838	4.113	-6.353	-5.914	-0.001	-0.125	-0.313	0.000
5	A	32	VAL	0	0.042	-0.100	3.214	-2.024	-0.229	0.032	-0.921	-0.906	0.005
6	A	32	VAL	0	-0.076	0.108	4.114	-0.295	-0.009	0.003	-0.135	-0.155	0.001
7	A	33	MET	0	0.115	-0.092	3.777	-3.339	-2.853	0.004	-0.202	-0.287	0.001
8	A	33	MET	0	-0.076	0.115	2.594	-2.153	-2.520	3.107	-1.067	-1.673	0.011
9	A	34	GLU	0	0.123	-0.083	5.141	-0.774	-0.774	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.867	-0.809	5.970	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.002	-0.130	6.904	-0.537	-0.537	0.000	0.000	0.000	0.000
12	A	35	ILE	0	-0.065	0.098	8.314	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	36	PHE	0	0.034	-0.102	8.759	-0.362	-0.362	0.000	0.000	0.000	0.000
14	A	36	PHE	0	-0.076	0.066	8.591	0.080	0.080	0.000	0.000	0.000	0.000
15	A	37	ASN	0	0.033	-0.063	9.475	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	37	ASN	0	-0.132	0.055	8.548	0.042	0.042	0.000	0.000	0.000	0.000
17	A	38	ASP	0	0.078	-0.103	10.493	-0.131	-0.131	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.993	-0.850	14.269	0.335	0.335	0.000	0.000	0.000	0.000
19	A	39	LYS	0	0.026	-0.108	14.341	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.727	0.992	10.663	-0.375	-0.375	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.068	-0.058	15.565	0.091	0.091	0.000	0.000	0.000	0.000
22	A	40	THR	0	-0.105	0.046	18.985	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	41	TRP	0	0.079	-0.111	17.470	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	41	TRP	0	-0.135	0.113	12.050	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	42	LYS	0	0.145	-0.111	18.291	0.023	0.023	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.680	1.008	22.188	-0.169	-0.169	0.000	0.000	0.000	0.000
27	A	43	LEU	0	0.108	-0.115	21.703	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.112	0.110	23.179	0.000	0.000	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.040	-0.123	23.235	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	44	SER	0	-0.037	0.091	22.180	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	45	ARG	0	0.034	-0.092	24.421	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.913	1.068	20.988	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	46	ILE	0	0.097	-0.065	24.564	0.021	0.021	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.085	0.096	25.492	0.001	0.001	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.082	-0.065	25.827	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.054	0.083	25.635	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	THR	0	0.083	-0.064	26.444	0.022	0.022	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.065	0.060	29.099	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	49	GLU	0	0.133	-0.079	24.306	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-1.032	-0.869	23.185	0.064	0.064	0.000	0.000	0.000	0.000
41	A	50	LYS	0	-0.013	-0.106	23.998	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.883	1.051	24.287	0.042	0.042	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.022	-0.079	26.289	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	52	LYS	0	0.046	-0.003	27.218	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	LYS	1	0.884	1.057	27.015	0.070	0.070	0.000	0.000	0.000	0.000
46	A	53	GLU	0	0.020	-0.112	29.296	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.860	-0.815	31.060	0.030	0.030	0.000	0.000	0.000	0.000
48	A	54	GLN	0	0.124	-0.091	28.704	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.093	0.100	28.408	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.073	-0.118	28.654	0.013	0.013	0.000	0.000	0.000	0.000
51	A	55	PHE	0	-0.104	0.092	28.787	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	TYR	0	0.106	-0.057	30.594	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.076	0.074	29.228	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.063	-0.110	32.051	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.073	0.107	36.063	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.027	-0.097	35.650	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.077	0.011	33.921	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.111	0.106	30.787	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.004	-0.146	35.041	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.062	0.106	32.992	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.036	-0.091	38.197	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.039	0.061	42.190	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ASN	0	0.053	-0.055	41.735	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.073	0.060	43.998	0.000	0.000	0.000	0.000	0.000	0.000
65	A	63	GLU	0	0.166	-0.092	41.648	0.006	0.006	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.971	-0.833	42.619	0.036	0.036	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.091	-0.110	41.834	0.001	0.001	0.000	0.000	0.000	0.000
68	A	64	ALA	0	-0.091	0.110	44.849	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	GLU	0	0.044	-0.117	40.680	0.002	0.002	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.905	-0.828	39.663	0.085	0.085	0.000	0.000	0.000	0.000
71	A	66	GLU	0	0.149	-0.078	37.354	0.009	0.009	0.000	0.000	0.000	0.000
72	A	66	GLU	-1	-0.918	-0.806	36.356	0.055	0.055	0.000	0.000	0.000	0.000
73	A	67	LYS	0	0.060	-0.106	37.120	0.004	0.004	0.000	0.000	0.000	0.000
74	A	67	LYS	1	0.874	1.065	40.922	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	68	ALA	0	0.089	-0.100	38.344	0.000	0.000	0.000	0.000	0.000	0.000
76	A	68	ALA	0	-0.061	0.109	39.841	0.000	0.000	0.000	0.000	0.000	0.000
77	A	69	SER	0	-0.003	-0.101	35.202	0.005	0.005	0.000	0.000	0.000	0.000
78	A	69	SER	0	-0.020	0.075	34.118	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	70	ARG	0	0.116	-0.062	33.627	0.012	0.012	0.000	0.000	0.000	0.000
80	A	70	ARG	1	0.710	0.970	32.618	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	71	GLU	0	0.000	-0.136	34.074	0.001	0.001	0.000	0.000	0.000	0.000
82	A	71	GLU	-1	-0.969	-0.839	37.763	0.066	0.066	0.000	0.000	0.000	0.000
83	A	72	LEU	0	0.088	-0.093	34.227	0.000	0.000	0.000	0.000	0.000	0.000
84	A	72	LEU	0	-0.086	0.090	33.632	0.003	0.003	0.000	0.000	0.000	0.000
85	A	73	LEU	0	0.126	-0.098	30.303	0.015	0.015	0.000	0.000	0.000	0.000
86	A	73	LEU	0	-0.121	0.101	27.465	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	74	LYS	0	-0.006	-0.105	29.743	0.008	0.008	0.000	0.000	0.000	0.000
88	A	74	LYS	1	0.844	1.037	33.050	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	75	ILE	0	0.080	-0.071	31.347	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	75	ILE	0	-0.074	0.106	31.118	0.000	0.000	0.000	0.000	0.000	0.000
91	A	76	THR	0	-0.032	-0.094	28.011	0.011	0.011	0.000	0.000	0.000	0.000
92	A	76	THR	0	-0.014	0.052	26.618	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	77	GLU	0	0.088	-0.105	26.612	0.014	0.014	0.000	0.000	0.000	0.000
94	A	77	GLU	-1	-0.912	-0.818	28.175	0.161	0.161	0.000	0.000	0.000	0.000
95	A	78	ASN	0	0.023	-0.085	27.127	0.028	0.028	0.000	0.000	0.000	0.000
96	A	78	ASN	0	-0.086	0.069	29.909	0.007	0.007	0.000	0.000	0.000	0.000
97	A	79	PHE	0	0.038	-0.054	26.082	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	79	PHE	0	-0.094	0.061	26.022	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	80	THR	0	0.093	-0.084	22.548	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	80	THR	0	-0.043	0.075	22.244	0.016	0.016	0.000	0.000	0.000	0.000
101	A	81	LEU	0	0.117	-0.087	19.249	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	81	LEU	0	-0.118	0.095	16.910	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	82	ASN	0	0.029	-0.116	16.860	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	82	ASN	0	-0.031	0.098	17.709	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	83	PHE	0	0.161	-0.045	12.952	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	83	PHE	0	-0.103	0.091	12.217	0.005	0.005	0.000	0.000	0.000	0.000
107	A	84	ASN	0	0.051	-0.108	13.731	0.064	0.064	0.000	0.000	0.000	0.000
108	A	84	ASN	0	-0.042	0.089	15.906	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	85	CYS	0	0.152	-0.071	14.047	0.085	0.085	0.000	0.000	0.000	0.000
110	A	85	CYS	0	-0.121	0.098	12.069	0.072	0.072	0.000	0.000	0.000	0.000
111	A	86	ALA	0	0.097	-0.122	14.971	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	86	ALA	0	-0.035	0.142	18.944	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	87	ASP	0	0.073	-0.108	18.381	0.085	0.085	0.000	0.000	0.000	0.000
114	A	87	ASP	-1	-0.989	-0.852	21.015	0.512	0.512	0.000	0.000	0.000	0.000
115	A	88	VAL	0	0.051	-0.116	20.396	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	88	VAL	0	-0.117	0.094	19.859	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	89	ASN	0	0.059	-0.070	21.982	0.016	0.016	0.000	0.000	0.000	0.000
118	A	89	ASN	0	-0.136	0.034	24.135	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	90	GLY	0	0.032	-0.104	23.949	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	91	GLU	0	0.088	0.020	19.865	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	91	GLU	-1	-1.011	-0.863	18.848	0.676	0.676	0.000	0.000	0.000	0.000
122	A	92	VAL	0	0.075	-0.091	16.728	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	92	VAL	0	-0.104	0.088	14.914	0.010	0.010	0.000	0.000	0.000	0.000
124	A	93	THR	0	-0.070	-0.141	14.793	0.132	0.132	0.000	0.000	0.000	0.000
125	A	93	THR	0	0.004	0.103	16.069	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	94	GLY	0	0.041	-0.082	12.379	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	95	THR	0	-0.044	-0.003	13.405	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	95	THR	0	-0.043	0.056	17.124	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	96	VAL	0	0.114	-0.065	15.352	0.101	0.101	0.000	0.000	0.000	0.000
130	A	96	VAL	0	-0.094	0.080	15.398	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	97	SER	0	0.055	-0.093	17.404	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	97	SER	0	0.005	0.118	19.977	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	98	ALA	0	0.064	-0.115	19.958	0.026	0.026	0.000	0.000	0.000	0.000
134	A	98	ALA	0	-0.066	0.110	21.346	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	99	HIS	0	0.076	-0.081	22.554	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	99	HIS	1	0.738	0.981	25.805	-0.243	-0.243	0.000	0.000	0.000	0.000
137	A	100	ALA	0	0.096	-0.052	25.983	0.000	0.000	0.000	0.000	0.000	0.000
138	A	100	ALA	0	-0.098	0.077	27.939	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	101	VAL	0	0.112	-0.067	28.245	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	101	VAL	0	-0.120	0.059	31.528	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	102	LYS	0	0.057	-0.092	31.812	0.003	0.003	0.000	0.000	0.000	0.000
142	A	102	LYS	1	0.865	1.039	34.857	-0.147	-0.147	0.000	0.000	0.000	0.000
143	A	103	ALA	0	0.051	-0.101	30.959	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	103	ALA	0	-0.081	0.106	30.423	0.000	0.000	0.000	0.000	0.000	0.000
145	A	104	ASN	0	0.040	-0.113	27.163	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	104	ASN	0	-0.070	0.069	27.054	0.009	0.009	0.000	0.000	0.000	0.000
147	A	105	ILE	0	0.124	-0.066	23.892	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	105	ILE	0	-0.095	0.106	22.309	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	106	SER	0	0.010	-0.098	23.398	0.024	0.024	0.000	0.000	0.000	0.000
150	A	106	SER	0	-0.042	0.073	24.981	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	107	ASP	0	0.027	-0.092	19.980	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	107	ASP	-1	-0.942	-0.833	20.378	0.619	0.619	0.000	0.000	0.000	0.000
153	A	108	ALA	0	0.173	-0.089	20.593	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	108	ALA	0	-0.107	0.082	20.189	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	109	ILE	0	0.116	-0.079	18.657	0.094	0.094	0.000	0.000	0.000	0.000
156	A	109	ILE	0	-0.110	0.076	18.646	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	110	LEU	0	0.097	-0.109	14.842	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	110	LEU	0	-0.115	0.110	11.877	0.014	0.014	0.000	0.000	0.000	0.000
159	A	111	LYS	0	0.026	-0.092	13.745	0.113	0.113	0.000	0.000	0.000	0.000
160	A	111	LYS	1	0.873	1.048	14.778	-0.824	-0.824	0.000	0.000	0.000	0.000
161	A	112	ILE	0	0.092	-0.081	10.411	-0.268	-0.268	0.000	0.000	0.000	0.000
162	A	112	ILE	0	-0.055	0.100	8.706	0.001	0.001	0.000	0.000	0.000	0.000
163	A	113	ASP	0	0.091	-0.131	8.544	0.490	0.490	0.000	0.000	0.000	0.000
164	A	113	ASP	-1	-0.954	-0.817	9.141	1.027	1.027	0.000	0.000	0.000	0.000
165	A	114	GLY	0	0.030	-0.112	4.967	-0.155	-0.155	0.000	0.000	0.000	0.000
166	A	115	LYS	0	0.016	0.026	6.038	-0.765	-0.765	0.000	0.000	0.000	0.000
167	A	115	LYS	1	0.875	1.029	6.938	0.050	0.050	0.000	0.000	0.000	0.000
168	A	116	GLU	0	0.073	-0.097	7.977	-0.267	-0.267	0.000	0.000	0.000	0.000
169	A	116	GLU	-1	-0.935	-0.816	11.603	0.495	0.495	0.000	0.000	0.000	0.000
170	A	117	HIS	0	-0.028	-0.109	9.500	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	117	HIS	0	-0.107	0.089	8.598	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	118	THR	0	0.120	-0.093	10.644	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	118	THR	0	-0.081	0.053	12.955	0.065	0.065	0.000	0.000	0.000	0.000
174	A	119	ILE	0	0.077	-0.095	11.735	0.251	0.251	0.000	0.000	0.000	0.000
175	A	119	ILE	0	-0.101	0.087	12.828	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	120	SER	0	0.014	-0.094	14.095	-0.130	-0.130	0.000	0.000	0.000	0.000
177	A	120	SER	0	-0.081	0.077	16.854	0.011	0.011	0.000	0.000	0.000	0.000
178	A	121	ILE	0	0.165	-0.070	16.713	0.114	0.114	0.000	0.000	0.000	0.000
179	A	121	ILE	0	-0.089	0.101	17.155	0.000	0.000	0.000	0.000	0.000	0.000
180	A	122	SER	0	0.020	-0.109	19.073	-0.071	-0.071	0.000	0.000	0.000	0.000
181	A	122	SER	0	-0.026	0.094	20.601	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	123	GLY	0	0.018	-0.092	22.107	0.032	0.032	0.000	0.000	0.000	0.000
183	A	124	LYS	0	0.050	0.022	24.989	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	124	LYS	1	0.902	1.054	28.742	-0.276	-0.276	0.000	0.000	0.000	0.000
185	A	125	ALA	0	0.111	-0.094	27.442	0.022	0.022	0.000	0.000	0.000	0.000
186	A	125	ALA	0	-0.050	0.115	27.955	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	126	TYR	0	0.021	-0.138	28.540	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	126	TYR	0	-0.087	0.129	29.999	0.000	0.000	0.000	0.000	0.000	0.000
189	A	127	GLY	0	0.028	-0.090	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	128	SER	0	0.097	0.026	33.082	0.011	0.011	0.000	0.000	0.000	0.000
191	A	128	SER	0	-0.066	0.059	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	129	GLU	0	0.028	-0.137	33.851	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	129	GLU	-1	-0.782	-0.742	31.501	0.196	0.196	0.000	0.000	0.000	0.000
194	A	130	SER	0	0.003	-0.113	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	130	SER	0	-0.035	0.074	39.076	0.000	0.000	0.000	0.000	0.000	0.000
196	A	131	ASP	0	0.035	-0.106	35.609	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	131	ASP	-1	-0.848	-0.789	34.477	0.128	0.128	0.000	0.000	0.000	0.000
198	A	132	LYS	0	0.079	-0.120	34.622	0.014	0.014	0.000	0.000	0.000	0.000
199	A	132	LYS	1	0.838	1.070	35.620	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	133	LEU	0	0.097	-0.091	31.825	0.007	0.007	0.000	0.000	0.000	0.000
201	A	133	LEU	0	-0.052	0.127	29.473	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	134	ALA	0	0.093	-0.105	30.139	0.015	0.015	0.000	0.000	0.000	0.000
203	A	134	ALA	0	-0.090	0.110	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	135	LYS	0	0.032	-0.102	29.999	0.022	0.022	0.000	0.000	0.000	0.000
205	A	135	LYS	1	0.865	1.044	33.322	-0.139	-0.139	0.000	0.000	0.000	0.000
206	A	136	VAL	0	0.061	-0.086	29.879	0.017	0.017	0.000	0.000	0.000	0.000
207	A	136	VAL	0	-0.081	0.099	28.295	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	137	PHE	0	0.119	-0.064	26.162	0.011	0.011	0.000	0.000	0.000	0.000
209	A	137	PHE	0	-0.093	0.073	23.107	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	138	ILE	0	0.044	-0.091	25.279	0.029	0.029	0.000	0.000	0.000	0.000
211	A	138	ILE	0	-0.069	0.094	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	139	SER	0	0.029	-0.109	26.017	0.030	0.030	0.000	0.000	0.000	0.000
213	A	139	SER	0	-0.037	0.075	28.930	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	140	GLY	0	-0.025	-0.095	25.104	0.008	0.008	0.000	0.000	0.000	0.000
215	A	141	LEU	0	0.062	-0.010	21.440	0.008	0.008	0.000	0.000	0.000	0.000
216	A	141	LEU	0	-0.045	0.114	20.001	0.008	0.008	0.000	0.000	0.000	0.000
217	A	142	PHE	0	0.060	-0.098	21.029	0.058	0.058	0.000	0.000	0.000	0.000
218	A	142	PHE	0	-0.108	0.082	23.178	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	143	ASN	0	0.093	-0.047	23.149	0.014	0.014	0.000	0.000	0.000	0.000
220	A	143	ASN	0	-0.131	0.048	24.696	0.001	0.001	0.000	0.000	0.000	0.000
221	A	144	VAL	0	0.087	-0.103	18.795	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	144	VAL	0	-0.083	0.095	17.497	0.006	0.006	0.000	0.000	0.000	0.000
223	A	145	PHE	0	0.082	-0.053	18.348	0.033	0.033	0.000	0.000	0.000	0.000
224	A	145	PHE	0	-0.133	0.043	19.181	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	146	LYS	0	0.056	-0.070	14.893	0.061	0.061	0.000	0.000	0.000	0.000
226	A	146	LYS	1	0.883	1.050	15.248	-0.142	-0.142	0.000	0.000	0.000	0.000
227	A	147	TYR	0	0.006	-0.118	13.489	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	147	TYR	0	-0.048	0.088	7.385	0.129	0.129	0.000	0.000	0.000	0.000
229	A	148	GLU	0	0.131	-0.070	12.066	0.008	0.008	0.000	0.000	0.000	0.000
230	A	148	GLU	-1	-0.959	-0.831	13.649	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	149	GLY	0	-0.035	-0.137	11.756	0.110	0.110	0.000	0.000	0.000	0.000
232	A	150	ASP	0	0.151	0.091	10.522	-0.157	-0.157	0.000	0.000	0.000	0.000
233	A	150	ASP	-1	-0.918	-0.863	12.178	-0.303	-0.303	0.000	0.000	0.000	0.000
234	A	151	VAL	0	0.108	-0.088	11.002	0.185	0.185	0.000	0.000	0.000	0.000
235	A	151	VAL	0	-0.084	0.096	10.096	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	152	HIS	0	0.014	-0.090	11.833	0.149	0.149	0.000	0.000	0.000	0.000
237	A	152	HIS	1	0.783	1.004	16.032	0.132	0.132	0.000	0.000	0.000	0.000
238	A	153	ASN	0	0.144	-0.059	14.602	0.067	0.067	0.000	0.000	0.000	0.000
239	A	153	ASN	0	-0.135	0.035	16.032	0.032	0.032	0.000	0.000	0.000	0.000
240	A	154	LEU	0	0.145	-0.081	13.924	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	154	LEU	0	-0.086	0.118	12.479	0.009	0.009	0.000	0.000	0.000	0.000
242	A	155	THR	0	-0.007	-0.112	15.227	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	155	THR	0	-0.062	0.078	16.766	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	156	LEU	0	0.090	-0.097	15.848	0.028	0.028	0.000	0.000	0.000	0.000
245	A	156	LEU	0	-0.051	0.117	15.057	0.007	0.007	0.000	0.000	0.000	0.000
246	A	157	TYR	0	0.112	-0.082	17.709	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	157	TYR	0	-0.143	0.048	17.333	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	158	PHE	0	0.067	-0.091	19.586	0.053	0.053	0.000	0.000	0.000	0.000
249	A	158	PHE	0	-0.058	0.110	21.797	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	159	LYS	0	0.093	-0.108	22.346	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	159	LYS	1	0.887	1.086	23.741	-0.182	-0.182	0.000	0.000	0.000	0.000
252	A	160	ASP	0	0.075	-0.099	25.468	0.020	0.020	0.000	0.000	0.000	0.000
253	A	160	ASP	-1	-0.975	-0.829	28.227	0.145	0.145	0.000	0.000	0.000	0.000
254	A	161	GLY	0	0.041	-0.085	28.847	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	162	ASN	0	0.093	0.015	29.868	0.011	0.011	0.000	0.000	0.000	0.000
256	A	162	ASN	0	-0.110	0.057	32.727	0.006	0.006	0.000	0.000	0.000	0.000
257	A	163	THR	0	-0.071	-0.080	29.625	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	163	THR	0	-0.046	0.034	30.016	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	164	THR	0	0.081	-0.060	25.225	0.017	0.017	0.000	0.000	0.000	0.000
260	A	164	THR	0	-0.052	0.080	23.269	0.008	0.008	0.000	0.000	0.000	0.000
261	A	165	LYS	0	0.115	-0.073	25.114	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	165	LYS	1	0.779	1.007	26.142	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	166	VAL	0	0.044	-0.122	22.024	0.027	0.027	0.000	0.000	0.000	0.000
264	A	166	VAL	0	-0.060	0.126	21.081	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	167	MET	0	0.083	-0.136	21.327	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	167	MET	0	-0.087	0.122	20.963	0.001	0.001	0.000	0.000	0.000	0.000
267	A	168	GLY	0	-0.016	-0.098	20.041	0.015	0.015	0.000	0.000	0.000	0.000
268	A	169	PHE	0	0.022	-0.038	18.840	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	169	PHE	0	-0.006	0.120	17.824	0.019	0.019	0.000	0.000	0.000	0.000
270	A	170	THR	0	0.052	-0.058	18.504	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	170	THR	0	-0.042	0.068	20.221	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	171	ALA	0	0.082	-0.140	16.326	0.034	0.034	0.000	0.000	0.000	0.000
273	A	171	ALA	0	-0.001	0.178	15.681	0.010	0.010	0.000	0.000	0.000	0.000
274	A	172	ARG	0	-0.069	-0.136	17.784	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	172	ARG	1	0.893	0.980	20.080	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASP)