FMO DATABASE

FMODB ID: 247GR

Calculation Name: 4U3Q-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3Q

Chain ID: A

ChEMBL ID:

UniProt ID: P29722

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-746517.459513
FMO2-HF: Nuclear repulsion	706383.231221
FMO2-HF: Total energy	-40134.228293
FMO2-MP2: Total energy	-40248.862085

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(A:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-15.544	-13.729	9.099	-5.38	-5.534	-0.046

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.200 / q_NPA : 0.034

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	11	ALA	0	-0.115	0.068	4.632	-0.001	0.180	-0.001	-0.078	-0.103	0.000
5	A	12	LYS	0	0.066	-0.129	3.595	-2.371	-1.144	-0.001	-0.613	-0.612	0.002
6	A	12	LYS	1	0.896	1.105	4.199	-0.500	-0.438	-0.001	-0.007	-0.053	0.000
7	A	13	ALA	0	0.116	-0.114	3.570	-0.360	-0.163	0.017	0.027	-0.242	0.000
8	A	13	ALA	0	-0.058	0.131	2.919	-0.120	0.087	0.209	-0.231	-0.185	0.001
9	A	14	GLU	0	0.116	-0.079	4.181	0.270	0.408	-0.001	-0.062	-0.075	0.000
10	A	14	GLU	-1	-0.886	-0.785	4.619	-2.851	-2.814	-0.001	-0.032	-0.004	0.000
11	A	15	LYS	0	0.068	-0.091	6.073	0.100	0.100	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.850	1.050	7.521	-0.723	-0.723	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.044	-0.104	7.922	0.033	0.033	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.075	0.100	8.425	0.017	0.017	0.000	0.000	0.000	0.000
15	A	17	GLU	0	0.139	-0.109	8.404	0.083	0.083	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.956	-0.797	8.220	-0.725	-0.725	0.000	0.000	0.000	0.000
17	A	18	CYS	0	0.070	-0.136	10.012	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.159	0.076	9.786	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.084	-0.087	12.070	0.009	0.009	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.070	0.105	13.294	0.013	0.013	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.001	-0.130	13.407	0.032	0.032	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.054	0.124	12.600	0.002	0.002	0.000	0.000	0.000	0.000
23	A	21	LYS	0	0.144	-0.058	14.406	0.026	0.026	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.735	0.995	12.263	0.388	0.388	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.082	-0.138	16.155	0.002	0.002	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.040	-0.021	18.800	0.016	0.016	0.000	0.000	0.000	0.000
27	A	24	ILE	0	0.118	0.015	20.361	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	24	ILE	0	-0.109	0.089	24.177	0.000	0.000	0.000	0.000	0.000	0.000
29	A	25	PHE	0	0.065	-0.096	21.799	0.006	0.006	0.000	0.000	0.000	0.000
30	A	25	PHE	0	-0.115	0.085	17.936	0.002	0.002	0.000	0.000	0.000	0.000
31	A	26	ARG	0	0.150	-0.072	23.134	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	26	ARG	1	0.738	0.966	27.434	0.002	0.002	0.000	0.000	0.000	0.000
33	A	27	GLY	0	-0.013	-0.121	26.358	0.008	0.008	0.000	0.000	0.000	0.000
34	A	28	THR	0	0.034	0.015	28.009	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	28	THR	0	-0.047	0.074	32.147	0.001	0.001	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.050	-0.088	28.605	0.006	0.006	0.000	0.000	0.000	0.000
37	A	29	LEU	0	-0.066	0.105	25.493	0.000	0.000	0.000	0.000	0.000	0.000
38	A	30	PRO	0	-0.005	-0.102	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	31	ALA	0	0.127	0.009	31.740	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	31	ALA	0	-0.084	0.112	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	32	ALA	0	0.081	-0.099	34.423	0.003	0.003	0.000	0.000	0.000	0.000
42	A	32	ALA	0	-0.093	0.087	35.199	0.000	0.000	0.000	0.000	0.000	0.000
43	A	33	ASP	0	0.076	-0.103	36.303	0.002	0.002	0.000	0.000	0.000	0.000
44	A	33	ASP	-1	-1.010	-0.862	39.203	0.009	0.009	0.000	0.000	0.000	0.000
45	A	34	CYS	0	0.041	-0.117	37.887	0.000	0.000	0.000	0.000	0.000	0.000
46	A	34	CYS	0	-0.120	0.089	38.980	0.001	0.001	0.000	0.000	0.000	0.000
47	A	35	PRO	0	-0.031	-0.108	37.684	0.003	0.003	0.000	0.000	0.000	0.000
48	A	36	GLY	0	0.031	0.004	34.336	0.003	0.003	0.000	0.000	0.000	0.000
49	A	37	ILE	0	0.085	-0.008	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	37	ILE	0	-0.081	0.116	31.657	0.000	0.000	0.000	0.000	0.000	0.000
51	A	38	ASP	0	0.129	-0.094	31.233	0.003	0.003	0.000	0.000	0.000	0.000
52	A	38	ASP	-1	-0.911	-0.770	31.678	0.000	0.000	0.000	0.000	0.000	0.000
53	A	39	THR	0	-0.016	-0.101	28.050	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	39	THR	0	-0.043	0.066	26.222	0.000	0.000	0.000	0.000	0.000	0.000
55	A	40	THR	0	0.059	-0.082	26.400	0.006	0.006	0.000	0.000	0.000	0.000
56	A	40	THR	0	-0.072	0.062	26.159	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	41	VAL	0	0.027	-0.120	22.222	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	41	VAL	0	-0.049	0.126	20.486	0.000	0.000	0.000	0.000	0.000	0.000
59	A	42	THR	0	0.045	-0.097	21.970	0.006	0.006	0.000	0.000	0.000	0.000
60	A	42	THR	0	-0.046	0.066	22.357	0.003	0.003	0.000	0.000	0.000	0.000
61	A	43	PHE	0	0.104	-0.041	17.444	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	43	PHE	0	-0.087	0.090	16.559	0.004	0.004	0.000	0.000	0.000	0.000
63	A	44	ASN	0	0.169	-0.068	18.466	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	44	ASN	0	-0.125	0.069	20.466	0.011	0.011	0.000	0.000	0.000	0.000
65	A	45	ALA	0	0.141	-0.082	16.805	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	45	ALA	0	-0.064	0.096	17.515	0.001	0.001	0.000	0.000	0.000	0.000
67	A	46	ASP	0	-0.041	-0.145	16.797	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	46	ASP	-1	-0.846	-0.771	20.291	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	47	GLY	0	-0.010	-0.093	15.808	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	48	THR	0	0.014	0.005	16.701	0.003	0.003	0.000	0.000	0.000	0.000
71	A	48	THR	0	-0.060	0.042	20.862	0.009	0.009	0.000	0.000	0.000	0.000
72	A	49	ALA	0	0.097	-0.106	19.391	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	49	ALA	0	-0.081	0.097	19.045	0.000	0.000	0.000	0.000	0.000	0.000
74	A	50	GLN	0	0.099	-0.084	20.994	0.000	0.000	0.000	0.000	0.000	0.000
75	A	50	GLN	0	-0.119	0.082	24.838	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	51	LYS	0	0.109	-0.084	24.001	0.001	0.001	0.000	0.000	0.000	0.000
77	A	51	LYS	1	0.729	1.001	24.199	0.017	0.017	0.000	0.000	0.000	0.000
78	A	52	VAL	0	0.066	-0.099	25.759	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	52	VAL	0	-0.103	0.083	28.299	0.000	0.000	0.000	0.000	0.000	0.000
80	A	53	GLU	0	0.093	-0.102	29.150	0.004	0.004	0.000	0.000	0.000	0.000
81	A	53	GLU	-1	-0.871	-0.771	28.631	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	54	LEU	0	-0.058	-0.121	31.518	0.000	0.000	0.000	0.000	0.000	0.000
83	A	54	LEU	0	0.062	0.033	33.777	0.000	0.000	0.000	0.000	0.000	0.000
84	A	63	SER	0	0.068	0.030	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	63	SER	0	-0.074	0.060	38.580	0.001	0.001	0.000	0.000	0.000	0.000
86	A	64	PRO	0	-0.025	-0.124	34.774	0.001	0.001	0.000	0.000	0.000	0.000
87	A	65	LEU	0	0.080	-0.002	33.405	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	65	LEU	0	-0.040	0.130	32.762	0.000	0.000	0.000	0.000	0.000	0.000
89	A	66	THR	0	0.026	-0.082	30.268	0.002	0.002	0.000	0.000	0.000	0.000
90	A	66	THR	0	-0.072	0.040	29.624	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	67	TYR	0	0.062	-0.097	27.270	0.000	0.000	0.000	0.000	0.000	0.000
92	A	67	TYR	0	-0.138	0.076	26.423	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	68	ARG	0	0.122	-0.077	25.216	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	68	ARG	1	0.818	1.027	26.082	0.068	0.068	0.000	0.000	0.000	0.000
95	A	69	GLY	0	0.044	-0.087	22.507	0.005	0.005	0.000	0.000	0.000	0.000
96	A	70	THR	0	-0.007	0.041	18.569	0.001	0.001	0.000	0.000	0.000	0.000
97	A	70	THR	0	-0.013	0.062	17.545	0.004	0.004	0.000	0.000	0.000	0.000
98	A	71	TRP	0	0.097	-0.083	15.855	0.019	0.019	0.000	0.000	0.000	0.000
99	A	71	TRP	0	-0.121	0.076	11.840	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	72	MET	0	0.069	-0.100	12.071	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	72	MET	0	-0.095	0.091	11.723	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	73	VAL	0	0.053	-0.118	8.563	0.070	0.070	0.000	0.000	0.000	0.000
103	A	73	VAL	0	-0.064	0.122	7.381	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	74	ARG	0	0.073	-0.079	7.694	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	74	ARG	1	0.708	0.967	8.599	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	75	GLU	0	0.144	-0.106	4.106	0.037	0.124	-0.001	-0.022	-0.064	0.000
107	A	75	GLU	-1	-0.940	-0.800	1.994	-9.117	-9.579	8.880	-4.288	-4.130	-0.049
108	A	76	ASP	0	-0.036	-0.151	4.006	0.162	0.303	-0.001	-0.074	-0.066	0.000
109	A	76	ASP	-1	-0.820	-0.796	8.032	0.150	0.150	0.000	0.000	0.000	0.000
110	A	77	GLY	0	-0.064	-0.146	6.735	0.136	0.136	0.000	0.000	0.000	0.000
111	A	78	ILE	0	0.065	0.020	7.893	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	78	ILE	0	-0.092	0.090	11.024	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	79	VAL	0	0.063	-0.132	10.491	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	79	VAL	0	-0.093	0.115	11.283	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	80	GLU	0	0.151	-0.103	12.754	0.033	0.033	0.000	0.000	0.000	0.000
116	A	80	GLU	-1	-0.911	-0.780	13.796	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	81	LEU	0	0.073	-0.087	14.983	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	81	LEU	0	-0.133	0.097	17.839	0.001	0.001	0.000	0.000	0.000	0.000
119	A	82	SER	0	0.021	-0.088	18.101	0.018	0.018	0.000	0.000	0.000	0.000
120	A	82	SER	0	-0.038	0.067	18.340	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	83	LEU	0	0.067	-0.082	20.593	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	83	LEU	0	-0.074	0.087	22.300	0.002	0.002	0.000	0.000	0.000	0.000
123	A	84	VAL	0	-0.031	-0.116	23.861	0.004	0.004	0.000	0.000	0.000	0.000
124	A	84	VAL	0	0.062	0.040	26.259	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	94	GLU	0	0.150	-0.010	24.866	0.004	0.004	0.000	0.000	0.000	0.000
126	A	94	GLU	-1	-1.043	-0.869	24.449	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	95	LYS	0	0.031	-0.086	20.242	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	95	LYS	1	0.779	0.995	16.462	0.113	0.113	0.000	0.000	0.000	0.000
129	A	96	GLU	0	0.015	-0.141	20.099	0.013	0.013	0.000	0.000	0.000	0.000
130	A	96	GLU	-1	-0.816	-0.753	20.685	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	97	LEU	0	0.133	-0.099	16.668	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	97	LEU	0	-0.107	0.087	15.472	0.004	0.004	0.000	0.000	0.000	0.000
133	A	98	TYR	0	0.020	-0.104	15.613	0.011	0.011	0.000	0.000	0.000	0.000
134	A	98	TYR	0	-0.115	0.072	16.043	0.000	0.000	0.000	0.000	0.000	0.000
135	A	99	GLU	0	0.207	-0.086	13.862	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	99	GLU	-1	-0.906	-0.778	13.732	0.211	0.211	0.000	0.000	0.000	0.000
137	A	100	LEU	0	0.086	-0.100	13.208	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	100	LEU	0	-0.109	0.111	12.341	0.002	0.002	0.000	0.000	0.000	0.000
139	A	101	ILE	0	0.042	-0.077	14.061	0.057	0.057	0.000	0.000	0.000	0.000
140	A	101	ILE	0	-0.108	0.058	18.215	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	102	ASP	0	0.040	-0.082	16.113	0.044	0.044	0.000	0.000	0.000	0.000
142	A	102	ASP	-1	-0.882	-0.834	18.461	0.106	0.106	0.000	0.000	0.000	0.000
143	A	103	SER	0	0.063	-0.075	16.191	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	103	SER	0	-0.034	0.060	16.971	0.009	0.009	0.000	0.000	0.000	0.000
145	A	104	ASN	0	0.063	-0.054	17.225	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	104	ASN	0	-0.130	0.040	20.850	0.006	0.006	0.000	0.000	0.000	0.000
147	A	105	SER	0	0.055	-0.047	19.007	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	105	SER	0	-0.037	0.032	19.894	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	106	VAL	0	0.065	-0.103	17.837	0.021	0.021	0.000	0.000	0.000	0.000
150	A	106	VAL	0	-0.031	0.134	16.584	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	107	ARG	0	0.161	-0.068	18.072	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	107	ARG	1	0.684	0.966	17.765	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	108	TYR	0	0.123	-0.094	18.774	0.003	0.003	0.000	0.000	0.000	0.000
154	A	108	TYR	0	-0.118	0.098	22.156	0.002	0.002	0.000	0.000	0.000	0.000
155	A	109	MET	0	-0.022	-0.137	18.961	0.004	0.004	0.000	0.000	0.000	0.000
156	A	109	MET	0	-0.101	0.111	15.534	0.001	0.001	0.000	0.000	0.000	0.000
157	A	110	GLY	0	0.019	-0.077	20.367	0.004	0.004	0.000	0.000	0.000	0.000
158	A	111	ALA	0	0.122	0.008	20.895	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	111	ALA	0	-0.046	0.123	23.660	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	112	PRO	0	-0.071	-0.131	18.374	0.014	0.014	0.000	0.000	0.000	0.000
161	A	113	GLY	0	0.009	0.004	19.694	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	114	ALA	0	0.138	-0.009	21.127	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	114	ALA	0	-0.023	0.164	22.325	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	115	GLY	0	-0.069	-0.145	20.266	0.004	0.004	0.000	0.000	0.000	0.000
165	A	116	LYS	0	0.122	0.004	20.996	0.017	0.017	0.000	0.000	0.000	0.000
166	A	116	LYS	1	0.731	1.045	25.506	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	117	PRO	0	0.047	-0.070	22.574	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	118	SER	0	0.037	0.037	24.257	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	118	SER	0	-0.047	0.065	27.986	0.003	0.003	0.000	0.000	0.000	0.000
170	A	119	LYS	0	0.242	-0.048	27.211	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	119	LYS	1	0.768	1.013	23.400	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	120	GLU	0	0.006	-0.142	26.860	0.004	0.004	0.000	0.000	0.000	0.000
173	A	120	GLU	-1	-0.915	-0.792	29.213	0.079	0.079	0.000	0.000	0.000	0.000
174	A	121	MET	0	0.079	-0.114	28.171	0.002	0.002	0.000	0.000	0.000	0.000
175	A	121	MET	0	-0.075	0.116	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	122	ALA	0	0.146	-0.095	24.058	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	122	ALA	0	-0.077	0.096	23.086	0.003	0.003	0.000	0.000	0.000	0.000
178	A	123	PRO	0	-0.030	-0.136	24.767	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	124	PHE	0	0.066	0.005	26.260	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	124	PHE	0	-0.075	0.111	29.025	0.000	0.000	0.000	0.000	0.000	0.000
181	A	125	TYR	0	0.131	-0.063	24.545	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	125	TYR	0	-0.123	0.075	23.802	0.002	0.002	0.000	0.000	0.000	0.000
183	A	126	VAL	0	0.122	-0.092	22.673	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	126	VAL	0	-0.129	0.070	22.213	0.003	0.003	0.000	0.000	0.000	0.000
185	A	127	LEU	0	0.019	-0.118	22.346	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	127	LEU	0	-0.076	0.116	21.555	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	128	LYS	0	0.182	-0.066	22.001	0.004	0.004	0.000	0.000	0.000	0.000
188	A	128	LYS	1	0.801	1.039	23.531	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	129	LYS	0	0.129	-0.089	22.220	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	129	LYS	1	0.744	1.029	17.984	0.040	0.040	0.000	0.000	0.000	0.000
191	A	130	THR	0	-0.176	-0.185	23.190	0.003	0.003	0.000	0.000	0.000	0.000
192	A	130	THR	0	0.078	0.058	26.566	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)