FMO DATABASE

FMODB ID: YN3K2

Calculation Name: 1PKP-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1PKP

Chain ID: A

ChEMBL ID:

UniProt ID: P02357

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	OptAll
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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1204753.921039
FMO2-HF: Nuclear repulsion	1152622.277924
FMO2-HF: Total energy	-52131.643116
FMO2-MP2: Total energy	-52287.172476

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-3.043	-1.761	0.04	-0.1	-1.222	0.007

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.008

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	5	ASN	0	-0.188	0.053	4.336	0.228	0.691	0.002	-0.237	-0.228	0.001
5	A	6	PRO	0	0.062	-0.066	3.881	-1.864	-0.570	-0.004	-0.696	-0.594	0.004
6	A	7	ASN	0	0.078	0.057	6.140	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.097	0.041	9.238	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	LYS	0	0.034	-0.108	7.422	0.342	0.342	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.824	1.012	6.341	-1.110	-1.110	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.052	-0.085	7.538	0.237	0.237	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.042	0.089	4.593	-0.296	-0.257	-0.001	-0.012	-0.026	0.000
12	A	10	GLU	0	0.166	-0.069	8.776	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	10	GLU	-1	-1.036	-0.844	13.232	-0.538	-0.538	0.000	0.000	0.000	0.000
14	A	11	LEU	0	0.011	-0.139	10.409	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.119	0.080	7.193	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	12	GLU	0	0.154	-0.071	11.250	0.176	0.176	0.000	0.000	0.000	0.000
17	A	12	GLU	-1	-0.846	-0.772	14.472	-0.736	-0.736	0.000	0.000	0.000	0.000
18	A	13	GLU	0	0.013	-0.146	13.334	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	13	GLU	-1	-0.871	-0.794	13.834	-0.695	-0.695	0.000	0.000	0.000	0.000
20	A	14	ARG	0	0.014	-0.129	15.609	0.097	0.097	0.000	0.000	0.000	0.000
21	A	14	ARG	1	0.746	1.000	17.202	0.656	0.656	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.115	-0.098	17.771	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	15	VAL	0	-0.092	0.101	20.739	0.009	0.009	0.000	0.000	0.000	0.000
24	A	16	VAL	0	0.057	-0.107	20.327	0.028	0.028	0.000	0.000	0.000	0.000
25	A	16	VAL	0	-0.063	0.136	18.595	0.004	0.004	0.000	0.000	0.000	0.000
26	A	17	ALA	0	0.080	-0.123	21.404	0.037	0.037	0.000	0.000	0.000	0.000
27	A	17	ALA	0	-0.060	0.098	23.398	0.003	0.003	0.000	0.000	0.000	0.000
28	A	18	VAL	0	0.065	-0.119	23.191	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	18	VAL	0	-0.046	0.137	24.146	0.003	0.003	0.000	0.000	0.000	0.000
30	A	19	ASN	0	0.035	-0.080	25.903	0.012	0.012	0.000	0.000	0.000	0.000
31	A	19	ASN	0	-0.092	0.065	25.981	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	20	ARG	0	0.126	-0.075	28.338	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	20	ARG	1	0.794	1.024	28.676	0.151	0.151	0.000	0.000	0.000	0.000
34	A	21	VAL	0	0.099	-0.064	31.519	0.003	0.003	0.000	0.000	0.000	0.000
35	A	21	VAL	0	-0.118	0.067	33.367	0.000	0.000	0.000	0.000	0.000	0.000
36	A	22	ALA	0	0.146	-0.079	34.763	0.007	0.007	0.000	0.000	0.000	0.000
37	A	22	ALA	0	-0.038	0.135	36.473	0.000	0.000	0.000	0.000	0.000	0.000
38	A	23	LYS	0	-0.016	-0.125	33.008	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	23	LYS	1	0.902	1.073	32.680	0.144	0.144	0.000	0.000	0.000	0.000
40	A	24	VAL	0	0.126	-0.087	30.403	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	24	VAL	0	-0.062	0.108	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	25	VAL	0	0.036	-0.113	30.007	0.007	0.007	0.000	0.000	0.000	0.000
43	A	25	VAL	0	-0.074	0.094	29.784	0.002	0.002	0.000	0.000	0.000	0.000
44	A	26	LYS	0	0.025	-0.123	27.004	0.006	0.006	0.000	0.000	0.000	0.000
45	A	26	LYS	1	0.847	1.072	24.993	0.341	0.341	0.000	0.000	0.000	0.000
46	A	27	GLY	0	0.058	-0.098	26.938	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	28	GLY	0	-0.038	-0.028	29.294	0.013	0.013	0.000	0.000	0.000	0.000
48	A	29	ARG	0	0.118	-0.008	31.634	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	29	ARG	1	0.908	1.111	34.174	0.149	0.149	0.000	0.000	0.000	0.000
50	A	30	ARG	0	0.052	-0.101	33.737	0.002	0.002	0.000	0.000	0.000	0.000
51	A	30	ARG	1	0.903	1.070	36.822	0.113	0.113	0.000	0.000	0.000	0.000
52	A	31	LEU	0	0.158	-0.046	34.156	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	31	LEU	0	-0.088	0.115	34.025	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	32	ARG	0	0.177	-0.092	30.343	0.007	0.007	0.000	0.000	0.000	0.000
55	A	32	ARG	1	0.848	1.062	26.209	0.114	0.114	0.000	0.000	0.000	0.000
56	A	33	PHE	0	0.050	-0.079	27.616	0.002	0.002	0.000	0.000	0.000	0.000
57	A	33	PHE	0	-0.066	0.122	26.897	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	34	SER	0	0.032	-0.080	24.017	0.010	0.010	0.000	0.000	0.000	0.000
59	A	34	SER	0	-0.061	0.036	23.562	0.006	0.006	0.000	0.000	0.000	0.000
60	A	35	ALA	0	0.030	-0.111	22.236	0.020	0.020	0.000	0.000	0.000	0.000
61	A	35	ALA	0	-0.019	0.127	21.514	0.001	0.001	0.000	0.000	0.000	0.000
62	A	36	LEU	0	0.134	-0.076	19.019	0.004	0.004	0.000	0.000	0.000	0.000
63	A	36	LEU	0	-0.175	0.066	17.800	0.014	0.014	0.000	0.000	0.000	0.000
64	A	37	VAL	0	0.054	-0.119	16.768	0.059	0.059	0.000	0.000	0.000	0.000
65	A	37	VAL	0	-0.047	0.125	14.806	0.015	0.015	0.000	0.000	0.000	0.000
66	A	38	VAL	0	0.112	-0.085	13.622	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	38	VAL	0	-0.104	0.080	13.180	0.021	0.021	0.000	0.000	0.000	0.000
68	A	39	VAL	0	0.033	-0.117	11.465	0.217	0.217	0.000	0.000	0.000	0.000
69	A	39	VAL	0	-0.051	0.113	9.328	0.020	0.020	0.000	0.000	0.000	0.000
70	A	40	GLY	0	0.059	-0.096	9.407	-0.294	-0.294	0.000	0.000	0.000	0.000
71	A	41	ASP	0	0.055	0.014	9.776	0.334	0.334	0.000	0.000	0.000	0.000
72	A	41	ASP	-1	-0.782	-0.751	8.904	-2.107	-2.107	0.000	0.000	0.000	0.000
73	A	42	LYS	0	0.012	-0.096	10.922	0.136	0.136	0.000	0.000	0.000	0.000
74	A	42	LYS	1	0.777	1.010	13.862	0.994	0.994	0.000	0.000	0.000	0.000
75	A	43	ASN	0	0.157	-0.070	11.220	0.189	0.189	0.000	0.000	0.000	0.000
76	A	43	ASN	0	-0.166	0.049	9.850	0.175	0.175	0.000	0.000	0.000	0.000
77	A	44	GLY	0	0.047	-0.084	9.817	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	45	HIS	0	0.060	0.002	6.223	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	45	HIS	1	0.682	0.928	4.578	2.845	2.892	-0.001	-0.017	-0.029	0.000
80	A	46	VAL	0	0.109	-0.096	7.134	0.363	0.363	0.000	0.000	0.000	0.000
81	A	46	VAL	0	-0.100	0.118	9.475	0.071	0.071	0.000	0.000	0.000	0.000
82	A	47	GLY	0	0.059	-0.065	7.453	-0.615	-0.615	0.000	0.000	0.000	0.000
83	A	48	PHE	0	0.013	0.001	9.111	0.238	0.238	0.000	0.000	0.000	0.000
84	A	48	PHE	0	-0.100	0.054	12.277	0.100	0.100	0.000	0.000	0.000	0.000
85	A	49	GLY	0	0.104	-0.053	12.116	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	50	THR	0	-0.003	-0.013	14.316	0.024	0.024	0.000	0.000	0.000	0.000
87	A	50	THR	0	-0.090	0.040	17.257	0.027	0.027	0.000	0.000	0.000	0.000
88	A	51	GLY	0	0.026	-0.051	17.332	0.021	0.021	0.000	0.000	0.000	0.000
89	A	52	LYS	0	0.092	-0.014	19.646	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	52	LYS	1	0.868	1.060	21.769	0.211	0.211	0.000	0.000	0.000	0.000
91	A	53	ALA	0	0.010	-0.145	23.232	0.017	0.017	0.000	0.000	0.000	0.000
92	A	53	ALA	0	-0.032	0.139	24.370	0.000	0.000	0.000	0.000	0.000	0.000
93	A	54	GLN	0	0.116	-0.098	25.965	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	54	GLN	0	-0.070	0.122	29.836	0.009	0.009	0.000	0.000	0.000	0.000
95	A	55	GLU	0	-0.003	-0.173	27.836	0.003	0.003	0.000	0.000	0.000	0.000
96	A	55	GLU	-1	-0.938	-0.799	27.998	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.056	-0.091	26.427	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.064	0.110	26.126	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	57	PRO	0	0.085	-0.091	24.688	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	58	GLU	0	0.139	0.028	23.079	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	58	GLU	-1	-0.880	-0.768	22.957	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	59	ALA	0	0.124	-0.091	21.837	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	59	ALA	0	-0.145	0.079	23.388	0.002	0.002	0.000	0.000	0.000	0.000
104	A	60	ILE	0	0.071	-0.081	20.488	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	60	ILE	0	-0.076	0.087	20.162	0.003	0.003	0.000	0.000	0.000	0.000
106	A	61	ARG	0	0.105	-0.070	18.706	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	61	ARG	1	0.838	1.028	19.109	0.194	0.194	0.000	0.000	0.000	0.000
108	A	62	LYS	0	0.091	-0.099	17.262	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	62	LYS	1	0.718	0.985	18.256	0.166	0.166	0.000	0.000	0.000	0.000
110	A	63	ALA	0	0.188	-0.051	15.853	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	63	ALA	0	-0.141	0.070	17.620	0.006	0.006	0.000	0.000	0.000	0.000
112	A	64	ILE	0	0.085	-0.090	14.502	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	64	ILE	0	-0.095	0.083	14.169	0.006	0.006	0.000	0.000	0.000	0.000
114	A	65	GLU	0	0.090	-0.081	12.605	-0.192	-0.192	0.000	0.000	0.000	0.000
115	A	65	GLU	-1	-0.977	-0.846	12.946	-0.194	-0.194	0.000	0.000	0.000	0.000
116	A	66	ASP	0	0.104	-0.070	11.470	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	66	ASP	-1	-0.916	-0.816	12.764	-0.547	-0.547	0.000	0.000	0.000	0.000
118	A	67	ALA	0	0.100	-0.090	10.316	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	67	ALA	0	-0.081	0.091	11.878	0.016	0.016	0.000	0.000	0.000	0.000
120	A	68	LYS	0	0.051	-0.097	8.366	-0.492	-0.492	0.000	0.000	0.000	0.000
121	A	68	LYS	1	0.801	1.021	8.878	0.909	0.909	0.000	0.000	0.000	0.000
122	A	69	LYS	0	0.072	-0.108	6.548	-0.612	-0.612	0.000	0.000	0.000	0.000
123	A	69	LYS	1	0.702	0.977	8.241	0.333	0.333	0.000	0.000	0.000	0.000
124	A	70	ASN	0	0.048	-0.055	5.864	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	70	ASN	0	-0.208	0.017	9.315	0.154	0.154	0.000	0.000	0.000	0.000
126	A	71	LEU	0	0.133	-0.103	4.647	1.104	1.135	-0.002	-0.003	-0.025	0.000
127	A	71	LEU	0	-0.094	0.093	3.096	0.455	-0.294	0.050	0.884	-0.186	0.002
128	A	72	ILE	0	-0.003	-0.096	4.698	-1.059	-0.989	-0.001	-0.013	-0.056	0.000
129	A	72	ILE	0	-0.100	0.057	7.278	0.255	0.255	0.000	0.000	0.000	0.000
130	A	73	GLU	0	0.147	-0.116	5.485	-0.948	-0.925	-0.002	-0.003	-0.018	0.000
131	A	73	GLU	-1	-0.936	-0.796	5.060	-2.212	-2.148	-0.001	-0.003	-0.060	0.000
132	A	74	VAL	0	-0.054	-0.144	6.592	0.411	0.411	0.000	0.000	0.000	0.000
133	A	74	VAL	0	-0.069	0.096	9.265	0.036	0.036	0.000	0.000	0.000	0.000
134	A	75	PRO	0	0.025	-0.080	10.393	0.017	0.017	0.000	0.000	0.000	0.000
135	A	76	ILE	0	0.079	-0.014	13.118	0.028	0.028	0.000	0.000	0.000	0.000
136	A	76	ILE	0	-0.064	0.109	13.325	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	77	VAL	0	0.046	-0.118	15.699	0.010	0.010	0.000	0.000	0.000	0.000
138	A	77	VAL	0	-0.093	0.116	18.570	0.007	0.007	0.000	0.000	0.000	0.000
139	A	78	GLY	0	0.042	-0.099	19.161	0.028	0.028	0.000	0.000	0.000	0.000
140	A	79	THR	0	-0.013	-0.002	19.620	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	79	THR	0	-0.009	0.053	21.391	0.006	0.006	0.000	0.000	0.000	0.000
142	A	80	THR	0	0.018	-0.051	20.049	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	80	THR	0	-0.045	0.061	21.835	0.011	0.011	0.000	0.000	0.000	0.000
144	A	81	ILE	0	0.084	-0.098	17.788	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	81	ILE	0	-0.067	0.102	16.701	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	82	PRO	0	0.029	-0.102	16.815	0.053	0.053	0.000	0.000	0.000	0.000
147	A	83	HIS	0	0.062	0.013	19.845	0.045	0.045	0.000	0.000	0.000	0.000
148	A	83	HIS	0	-0.077	0.070	19.056	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	84	GLU	0	0.093	-0.115	21.174	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	84	GLU	-1	-0.875	-0.774	24.963	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	85	VAL	0	0.032	-0.094	20.360	0.023	0.023	0.000	0.000	0.000	0.000
152	A	85	VAL	0	-0.062	0.142	18.647	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	86	ILE	0	0.057	-0.114	21.894	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	86	ILE	0	-0.081	0.107	24.285	0.005	0.005	0.000	0.000	0.000	0.000
155	A	87	GLY	0	0.061	-0.061	19.794	0.003	0.003	0.000	0.000	0.000	0.000
156	A	88	HIS	0	0.069	-0.024	20.436	0.018	0.018	0.000	0.000	0.000	0.000
157	A	88	HIS	1	0.768	0.996	21.724	0.298	0.298	0.000	0.000	0.000	0.000
158	A	89	PHE	0	0.135	-0.083	20.308	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	89	PHE	0	-0.097	0.101	16.563	0.000	0.000	0.000	0.000	0.000	0.000
160	A	90	GLY	0	0.008	-0.095	21.542	0.000	0.000	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.142	0.028	24.685	0.006	0.006	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.098	0.089	27.204	0.002	0.002	0.000	0.000	0.000	0.000
163	A	92	GLY	0	-0.062	-0.121	24.104	0.008	0.008	0.000	0.000	0.000	0.000
164	A	93	GLU	0	0.128	0.001	23.958	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	93	GLU	-1	-0.908	-0.781	24.916	-0.239	-0.239	0.000	0.000	0.000	0.000
166	A	94	ILE	0	0.019	-0.114	23.113	0.028	0.028	0.000	0.000	0.000	0.000
167	A	94	ILE	0	-0.097	0.098	21.105	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	95	ILE	0	0.136	-0.089	22.817	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	95	ILE	0	-0.091	0.091	25.850	0.006	0.006	0.000	0.000	0.000	0.000
170	A	96	LEU	0	0.042	-0.116	21.126	0.010	0.010	0.000	0.000	0.000	0.000
171	A	96	LEU	0	-0.050	0.107	18.598	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	97	LYS	0	0.065	-0.109	22.664	0.005	0.005	0.000	0.000	0.000	0.000
173	A	97	LYS	1	0.765	0.999	25.783	0.253	0.253	0.000	0.000	0.000	0.000
174	A	98	PRO	0	0.060	-0.070	22.528	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	99	ALA	0	0.079	-0.019	23.804	0.029	0.029	0.000	0.000	0.000	0.000
176	A	99	ALA	0	-0.102	0.101	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	100	SER	0	-0.014	-0.080	25.417	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	100	SER	0	0.004	0.087	29.528	0.009	0.009	0.000	0.000	0.000	0.000
179	A	101	GLU	0	0.132	-0.091	26.252	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	101	GLU	-1	-1.017	-0.848	25.979	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	102	GLY	0	0.026	-0.078	27.092	0.023	0.023	0.000	0.000	0.000	0.000
182	A	103	THR	0	-0.025	-0.011	27.644	0.017	0.017	0.000	0.000	0.000	0.000
183	A	103	THR	0	-0.073	0.030	26.995	0.006	0.006	0.000	0.000	0.000	0.000
184	A	104	GLY	0	-0.021	-0.090	25.472	0.007	0.007	0.000	0.000	0.000	0.000
185	A	105	VAL	0	0.100	0.013	22.649	0.004	0.004	0.000	0.000	0.000	0.000
186	A	105	VAL	0	-0.109	0.096	20.979	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	106	ILE	0	0.074	-0.118	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	106	ILE	0	-0.079	0.136	26.939	0.004	0.004	0.000	0.000	0.000	0.000
189	A	107	ALA	0	0.111	-0.111	23.271	0.012	0.012	0.000	0.000	0.000	0.000
190	A	107	ALA	0	-0.026	0.129	22.791	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	108	GLY	0	-0.037	-0.100	24.793	0.011	0.011	0.000	0.000	0.000	0.000
192	A	109	GLY	0	0.011	-0.011	23.530	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	110	PRO	0	-0.038	-0.042	21.369	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	111	ALA	0	0.146	0.045	19.447	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	111	ALA	0	-0.048	0.107	20.814	0.011	0.011	0.000	0.000	0.000	0.000
196	A	112	ARG	0	0.142	-0.063	18.903	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	112	ARG	1	0.756	0.996	21.870	0.423	0.423	0.000	0.000	0.000	0.000
198	A	113	ALA	0	0.099	-0.087	18.764	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	113	ALA	0	-0.107	0.073	18.548	0.007	0.007	0.000	0.000	0.000	0.000
200	A	114	VAL	0	0.051	-0.076	14.880	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	114	VAL	0	-0.078	0.060	13.617	0.005	0.005	0.000	0.000	0.000	0.000
202	A	115	LEU	0	0.068	-0.078	14.446	-0.162	-0.162	0.000	0.000	0.000	0.000
203	A	115	LEU	0	-0.132	0.079	16.466	0.013	0.013	0.000	0.000	0.000	0.000
204	A	116	GLU	0	0.215	-0.076	15.960	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	116	GLU	-1	-0.874	-0.776	18.361	-0.503	-0.503	0.000	0.000	0.000	0.000
206	A	117	LEU	0	0.039	-0.092	13.857	0.028	0.028	0.000	0.000	0.000	0.000
207	A	117	LEU	0	-0.134	0.078	12.852	0.004	0.004	0.000	0.000	0.000	0.000
208	A	118	ALA	0	0.087	-0.083	11.329	-0.194	-0.194	0.000	0.000	0.000	0.000
209	A	118	ALA	0	-0.049	0.093	12.174	0.006	0.006	0.000	0.000	0.000	0.000
210	A	119	GLY	0	-0.010	-0.093	12.386	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	120	ILE	0	0.068	0.011	15.200	0.088	0.088	0.000	0.000	0.000	0.000
212	A	120	ILE	0	-0.127	0.080	14.892	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	121	SER	0	0.010	-0.105	17.397	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	121	SER	0	-0.041	0.070	19.137	0.013	0.013	0.000	0.000	0.000	0.000
215	A	122	ASP	0	0.080	-0.115	20.863	0.028	0.028	0.000	0.000	0.000	0.000
216	A	122	ASP	-1	-0.841	-0.732	23.338	-0.348	-0.348	0.000	0.000	0.000	0.000
217	A	123	ILE	0	0.053	-0.077	21.721	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	123	ILE	0	-0.072	0.085	19.607	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	124	LEU	0	0.099	-0.098	23.131	0.005	0.005	0.000	0.000	0.000	0.000
220	A	124	LEU	0	-0.065	0.126	26.535	0.005	0.005	0.000	0.000	0.000	0.000
221	A	125	SER	0	-0.026	-0.100	24.183	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	125	SER	0	-0.049	0.036	23.340	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	126	LYS	0	0.058	-0.115	25.319	0.016	0.016	0.000	0.000	0.000	0.000
224	A	126	LYS	1	0.827	1.068	28.529	0.226	0.226	0.000	0.000	0.000	0.000
225	A	127	SER	0	0.075	-0.065	26.485	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	127	SER	0	-0.038	0.056	26.952	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	128	ILE	0	-0.052	-0.143	27.420	0.019	0.019	0.000	0.000	0.000	0.000
228	A	128	ILE	0	-0.039	0.131	28.005	0.002	0.002	0.000	0.000	0.000	0.000
229	A	129	GLY	0	0.067	-0.072	27.962	0.018	0.018	0.000	0.000	0.000	0.000
230	A	130	SER	0	0.064	0.018	28.287	0.002	0.002	0.000	0.000	0.000	0.000
231	A	130	SER	0	-0.038	0.076	27.323	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	131	ASN	0	0.039	-0.085	26.504	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	131	ASN	0	-0.049	0.110	28.466	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	132	THR	0	0.085	-0.086	27.080	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	132	THR	0	-0.069	0.063	27.125	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	133	PRO	0	0.043	-0.099	23.296	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	134	ILE	0	0.092	0.014	21.295	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	134	ILE	0	-0.099	0.078	21.022	0.007	0.007	0.000	0.000	0.000	0.000
239	A	135	ASN	0	0.086	-0.049	20.831	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	135	ASN	0	-0.068	0.062	24.320	0.002	0.002	0.000	0.000	0.000	0.000
241	A	136	MET	0	0.137	-0.061	21.637	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	136	MET	0	-0.089	0.098	22.409	0.004	0.004	0.000	0.000	0.000	0.000
243	A	137	VAL	0	0.111	-0.041	18.201	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	137	VAL	0	-0.067	0.099	16.161	0.003	0.003	0.000	0.000	0.000	0.000
245	A	138	ARG	0	0.129	-0.076	16.925	-0.096	-0.096	0.000	0.000	0.000	0.000
246	A	138	ARG	1	0.726	0.999	17.095	0.401	0.401	0.000	0.000	0.000	0.000
247	A	139	ALA	0	0.135	-0.099	17.415	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	139	ALA	0	-0.105	0.113	21.327	0.011	0.011	0.000	0.000	0.000	0.000
249	A	140	THR	0	0.033	-0.080	18.033	0.014	0.014	0.000	0.000	0.000	0.000
250	A	140	THR	0	-0.067	0.038	16.634	0.014	0.014	0.000	0.000	0.000	0.000
251	A	141	PHE	0	0.123	-0.055	13.905	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	141	PHE	0	-0.114	0.085	9.691	0.092	0.092	0.000	0.000	0.000	0.000
253	A	142	ASP	0	-0.026	-0.127	13.983	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	142	ASP	-1	-0.832	-0.778	17.339	-0.449	-0.449	0.000	0.000	0.000	0.000
255	A	143	GLY	0	0.075	-0.089	16.397	0.025	0.025	0.000	0.000	0.000	0.000
256	A	144	LEU	0	0.068	-0.001	13.485	0.091	0.091	0.000	0.000	0.000	0.000
257	A	144	LEU	0	-0.077	0.093	12.661	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	145	LYS	0	0.148	-0.080	11.971	-0.089	-0.089	0.000	0.000	0.000	0.000
259	A	145	LYS	1	0.738	0.989	11.356	0.650	0.650	0.000	0.000	0.000	0.000
260	A	146	GLN	0	0.040	-0.104	12.982	0.039	0.039	0.000	0.000	0.000	0.000
261	A	146	GLN	0	-0.155	0.059	17.377	0.040	0.040	0.000	0.000	0.000	0.000
262	A	147	LEU	0	0.015	-0.107	15.409	0.112	0.112	0.000	0.000	0.000	0.000
263	A	147	LEU	0	-0.035	0.123	14.511	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	148	LYS	0	-0.068	-0.134	14.397	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	148	LYS	1	0.907	0.960	13.900	0.538	0.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)