FMO DATABASE

FMODB ID: 8NKYY

Calculation Name: 1GPQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GPQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0AD59

Base Structure: X-ray

Registration Date: 2025-07-08

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1047174.803743
FMO2-HF: Nuclear repulsion	997515.313923
FMO2-HF: Total energy	-49659.48982
FMO2-MP2: Total energy	-49800.16282

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
3.292	4.959	-0.012	-0.875	-0.779	0.005

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.113 / q_NPA : 0.013

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	3	ASP	-1	-0.897	-0.778	4.545	4.802	5.153	0.000	-0.133	-0.217	0.000
5	A	4	LEU	0	0.111	-0.094	3.787	-2.532	-1.216	-0.012	-0.742	-0.562	0.005
6	A	4	LEU	0	-0.096	0.109	7.160	0.049	0.049	0.000	0.000	0.000	0.000
7	A	5	THR	0	-0.034	-0.101	6.494	0.662	0.662	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.034	0.076	6.145	0.039	0.039	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.206	-0.058	8.511	-0.281	-0.281	0.000	0.000	0.000	0.000
10	A	6	ILE	0	-0.084	0.105	12.769	0.012	0.012	0.000	0.000	0.000	0.000
11	A	7	SER	0	0.041	-0.079	10.059	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	7	SER	0	-0.053	0.055	9.052	0.033	0.033	0.000	0.000	0.000	0.000
13	A	8	SER	0	0.007	-0.094	6.591	0.215	0.215	0.000	0.000	0.000	0.000
14	A	8	SER	0	0.010	0.103	5.646	0.173	0.173	0.000	0.000	0.000	0.000
15	A	9	LEU	0	0.038	-0.123	8.013	-0.292	-0.292	0.000	0.000	0.000	0.000
16	A	9	LEU	0	-0.072	0.117	10.270	0.042	0.042	0.000	0.000	0.000	0.000
17	A	10	ALA	0	0.132	-0.072	10.833	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	10	ALA	0	-0.092	0.092	12.970	0.032	0.032	0.000	0.000	0.000	0.000
19	A	11	LYS	0	-0.012	-0.136	10.921	0.131	0.131	0.000	0.000	0.000	0.000
20	A	11	LYS	1	0.823	1.046	9.655	0.401	0.401	0.000	0.000	0.000	0.000
21	A	12	GLY	0	0.036	-0.067	9.785	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	13	GLU	0	0.081	-0.011	10.517	0.226	0.226	0.000	0.000	0.000	0.000
23	A	13	GLU	-1	-0.908	-0.790	12.673	-0.873	-0.873	0.000	0.000	0.000	0.000
24	A	14	THR	0	-0.042	-0.130	12.331	0.172	0.172	0.000	0.000	0.000	0.000
25	A	14	THR	0	-0.028	0.072	12.295	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	15	THR	0	0.030	-0.086	12.805	0.143	0.143	0.000	0.000	0.000	0.000
27	A	15	THR	0	-0.027	0.077	11.720	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	16	LYS	0	0.171	-0.039	13.990	0.109	0.109	0.000	0.000	0.000	0.000
29	A	16	LYS	1	0.701	0.997	13.923	0.880	0.880	0.000	0.000	0.000	0.000
30	A	17	ALA	0	0.089	-0.114	15.374	0.079	0.079	0.000	0.000	0.000	0.000
31	A	17	ALA	0	-0.053	0.108	19.010	0.002	0.002	0.000	0.000	0.000	0.000
32	A	18	ALA	0	0.142	-0.116	17.627	0.079	0.079	0.000	0.000	0.000	0.000
33	A	18	ALA	0	-0.068	0.145	16.872	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	19	PHE	0	0.130	-0.079	16.341	0.071	0.071	0.000	0.000	0.000	0.000
35	A	19	PHE	0	-0.113	0.081	15.454	0.009	0.009	0.000	0.000	0.000	0.000
36	A	20	ASN	0	0.053	-0.096	17.585	0.062	0.062	0.000	0.000	0.000	0.000
37	A	20	ASN	0	-0.108	0.054	19.062	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	21	GLN	0	0.067	-0.118	20.486	0.045	0.045	0.000	0.000	0.000	0.000
39	A	21	GLN	0	-0.078	0.108	21.912	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	22	MET	0	0.162	-0.071	20.632	0.040	0.040	0.000	0.000	0.000	0.000
41	A	22	MET	0	-0.164	0.094	17.359	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	23	VAL	0	-0.043	-0.123	21.368	0.037	0.037	0.000	0.000	0.000	0.000
43	A	23	VAL	0	-0.100	0.088	19.716	0.004	0.004	0.000	0.000	0.000	0.000
44	A	24	GLN	0	0.171	-0.089	22.610	0.025	0.025	0.000	0.000	0.000	0.000
45	A	24	GLN	0	-0.086	0.127	25.232	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	25	GLY	0	-0.067	-0.137	25.653	0.011	0.011	0.000	0.000	0.000	0.000
47	A	26	HIS	0	0.026	-0.006	25.764	0.019	0.019	0.000	0.000	0.000	0.000
48	A	26	HIS	0	-0.040	0.116	24.801	0.015	0.015	0.000	0.000	0.000	0.000
49	A	27	LYS	0	0.145	-0.092	25.235	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	27	LYS	1	0.804	1.064	23.856	0.082	0.082	0.000	0.000	0.000	0.000
51	A	28	LEU	0	0.010	-0.149	21.708	0.024	0.024	0.000	0.000	0.000	0.000
52	A	28	LEU	0	-0.009	0.144	20.042	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	29	PRO	0	0.000	-0.101	21.304	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	30	ALA	0	0.152	0.015	19.868	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	30	ALA	0	-0.073	0.108	19.944	0.002	0.002	0.000	0.000	0.000	0.000
56	A	31	TRP	0	-0.033	-0.138	17.252	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	31	TRP	0	-0.068	0.097	16.309	0.005	0.005	0.000	0.000	0.000	0.000
58	A	32	VAL	0	0.082	-0.088	15.508	0.050	0.050	0.000	0.000	0.000	0.000
59	A	32	VAL	0	-0.062	0.108	16.007	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	33	MET	0	0.143	-0.096	14.042	0.001	0.001	0.000	0.000	0.000	0.000
61	A	33	MET	0	-0.076	0.122	15.213	0.017	0.017	0.000	0.000	0.000	0.000
62	A	34	LYS	0	0.072	-0.072	12.817	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	34	LYS	1	0.867	1.057	14.061	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	35	GLY	0	-0.011	-0.099	10.854	0.027	0.027	0.000	0.000	0.000	0.000
65	A	36	GLY	0	-0.054	-0.025	11.801	0.083	0.083	0.000	0.000	0.000	0.000
66	A	37	THR	0	0.077	0.026	12.136	0.107	0.107	0.000	0.000	0.000	0.000
67	A	37	THR	0	-0.036	0.069	14.786	0.003	0.003	0.000	0.000	0.000	0.000
68	A	38	TYR	0	0.004	-0.078	11.199	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	38	TYR	0	-0.160	0.001	6.216	-0.294	-0.294	0.000	0.000	0.000	0.000
70	A	39	THR	0	-0.001	-0.098	12.290	0.194	0.194	0.000	0.000	0.000	0.000
71	A	39	THR	0	-0.008	0.076	14.094	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	40	PRO	0	0.011	-0.109	10.053	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	41	ALA	0	0.149	0.043	10.194	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	41	ALA	0	-0.079	0.063	10.459	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	42	GLN	0	-0.002	-0.119	12.007	0.069	0.069	0.000	0.000	0.000	0.000
76	A	42	GLN	0	-0.059	0.100	15.350	0.048	0.048	0.000	0.000	0.000	0.000
77	A	43	THR	0	0.085	-0.079	15.190	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	43	THR	0	-0.084	0.053	15.437	0.017	0.017	0.000	0.000	0.000	0.000
79	A	44	VAL	0	0.018	-0.091	17.137	0.048	0.048	0.000	0.000	0.000	0.000
80	A	44	VAL	0	-0.073	0.092	19.113	0.002	0.002	0.000	0.000	0.000	0.000
81	A	45	THR	0	0.031	-0.079	20.545	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	45	THR	0	-0.060	0.070	22.412	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	46	LEU	0	0.119	-0.084	23.227	0.028	0.028	0.000	0.000	0.000	0.000
84	A	46	LEU	0	-0.106	0.094	24.044	0.000	0.000	0.000	0.000	0.000	0.000
85	A	47	GLY	0	0.011	-0.095	25.968	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	48	ASP	0	0.007	-0.008	27.176	0.010	0.010	0.000	0.000	0.000	0.000
87	A	48	ASP	-1	-0.925	-0.870	27.971	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	49	GLU	0	0.041	-0.146	23.798	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	49	GLU	-1	-0.881	-0.798	23.230	-0.285	-0.285	0.000	0.000	0.000	0.000
90	A	50	THR	0	0.046	-0.052	20.235	0.033	0.033	0.000	0.000	0.000	0.000
91	A	50	THR	0	-0.052	0.065	18.232	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	51	TYR	0	-0.012	-0.122	18.129	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	51	TYR	0	-0.083	0.083	18.694	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	52	GLN	0	0.160	-0.048	13.743	0.072	0.072	0.000	0.000	0.000	0.000
95	A	52	GLN	0	-0.051	0.125	11.651	0.039	0.039	0.000	0.000	0.000	0.000
96	A	53	VAL	0	0.058	-0.128	15.096	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	53	VAL	0	-0.070	0.113	17.560	0.005	0.005	0.000	0.000	0.000	0.000
98	A	54	MET	0	0.078	-0.117	13.042	0.062	0.062	0.000	0.000	0.000	0.000
99	A	54	MET	0	-0.065	0.113	11.324	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	55	SER	0	0.042	-0.045	14.146	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	55	SER	0	0.003	0.081	16.628	0.020	0.020	0.000	0.000	0.000	0.000
102	A	56	ALA	0	0.104	-0.075	13.751	0.071	0.071	0.000	0.000	0.000	0.000
103	A	56	ALA	0	-0.121	0.079	13.242	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	57	CYS	0	0.056	-0.110	15.145	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	57	CYS	0	-0.210	0.239	18.246	0.027	0.027	0.000	0.000	0.000	0.000
106	A	58	LYS	0	0.145	-0.109	16.914	0.047	0.047	0.000	0.000	0.000	0.000
107	A	58	LYS	1	0.725	1.023	20.826	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	59	PRO	0	-0.014	-0.121	15.768	0.011	0.011	0.000	0.000	0.000	0.000
109	A	60	HIS	0	0.001	0.023	18.365	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	60	HIS	0	-0.082	0.077	18.892	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	61	ASP	0	0.213	-0.064	21.336	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	61	ASP	-1	-0.914	-0.774	23.196	0.138	0.138	0.000	0.000	0.000	0.000
113	A	62	CYS	0	0.071	-0.142	20.843	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	63	GLY	0	0.045	-0.095	21.592	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	64	SER	0	0.027	0.006	24.495	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	64	SER	0	-0.055	0.056	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	65	GLN	0	0.151	-0.067	23.393	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	65	GLN	0	-0.121	0.065	22.680	0.005	0.005	0.000	0.000	0.000	0.000
119	A	66	ARG	0	0.008	-0.123	19.844	0.030	0.030	0.000	0.000	0.000	0.000
120	A	66	ARG	1	0.813	1.021	19.863	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	67	ILE	0	0.037	-0.091	18.712	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	67	ILE	0	-0.111	0.052	16.679	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	68	ALA	0	0.148	-0.082	17.694	0.036	0.036	0.000	0.000	0.000	0.000
124	A	68	ALA	0	-0.046	0.122	19.541	0.004	0.004	0.000	0.000	0.000	0.000
125	A	69	VAL	0	0.033	-0.113	16.525	0.005	0.005	0.000	0.000	0.000	0.000
126	A	69	VAL	0	-0.089	0.076	15.566	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	70	MET	0	0.146	-0.061	16.834	0.008	0.008	0.000	0.000	0.000	0.000
128	A	70	MET	0	-0.132	0.094	19.452	0.017	0.017	0.000	0.000	0.000	0.000
129	A	71	TRP	0	0.062	-0.120	15.238	0.028	0.028	0.000	0.000	0.000	0.000
130	A	71	TRP	0	-0.082	0.089	11.012	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	72	SER	0	0.151	-0.042	16.585	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	72	SER	0	-0.022	0.081	19.893	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	73	GLU	0	0.058	-0.122	15.901	0.010	0.010	0.000	0.000	0.000	0.000
134	A	73	GLU	-1	-0.968	-0.841	12.959	-1.010	-1.010	0.000	0.000	0.000	0.000
135	A	74	LYS	0	0.050	-0.079	16.759	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	74	LYS	1	0.718	0.995	20.612	0.259	0.259	0.000	0.000	0.000	0.000
137	A	75	SER	0	0.005	-0.071	20.313	0.008	0.008	0.000	0.000	0.000	0.000
138	A	75	SER	0	-0.037	0.061	21.733	0.013	0.013	0.000	0.000	0.000	0.000
139	A	76	ASN	0	0.036	-0.080	17.701	0.023	0.023	0.000	0.000	0.000	0.000
140	A	76	ASN	0	-0.103	0.057	16.465	0.038	0.038	0.000	0.000	0.000	0.000
141	A	77	GLN	0	0.113	-0.130	17.983	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	77	GLN	0	-0.086	0.090	21.688	0.030	0.030	0.000	0.000	0.000	0.000
143	A	78	MET	0	0.131	-0.054	18.094	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	78	MET	0	-0.153	0.099	14.579	0.009	0.009	0.000	0.000	0.000	0.000
145	A	79	THR	0	0.020	-0.092	19.130	0.016	0.016	0.000	0.000	0.000	0.000
146	A	79	THR	0	-0.064	0.084	22.206	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	80	GLY	0	0.059	-0.103	20.115	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	81	LEU	0	0.053	-0.023	21.069	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	81	LEU	0	-0.085	0.128	22.560	0.001	0.001	0.000	0.000	0.000	0.000
150	A	82	PHE	0	0.168	-0.055	21.674	0.013	0.013	0.000	0.000	0.000	0.000
151	A	82	PHE	0	-0.125	0.069	20.520	0.000	0.000	0.000	0.000	0.000	0.000
152	A	83	SER	0	0.004	-0.118	23.300	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	83	SER	0	-0.046	0.057	24.047	0.007	0.007	0.000	0.000	0.000	0.000
154	A	84	THR	0	0.062	-0.054	24.581	0.016	0.016	0.000	0.000	0.000	0.000
155	A	84	THR	0	-0.066	0.046	26.544	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	85	ILE	0	0.021	-0.126	27.139	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	85	ILE	0	-0.031	0.140	26.631	0.000	0.000	0.000	0.000	0.000	0.000
158	A	86	ASP	0	0.105	-0.055	29.263	0.008	0.008	0.000	0.000	0.000	0.000
159	A	86	ASP	-1	-0.926	-0.823	33.239	0.057	0.057	0.000	0.000	0.000	0.000
160	A	87	GLU	0	0.145	-0.102	32.263	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	87	GLU	-1	-0.986	-0.847	31.914	0.097	0.097	0.000	0.000	0.000	0.000
162	A	88	LYS	0	0.130	-0.080	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	88	LYS	1	0.752	1.005	35.058	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	89	THR	0	-0.077	-0.069	36.265	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	89	THR	0	-0.102	0.018	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	90	SER	0	0.062	-0.077	35.160	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	90	SER	0	-0.008	0.094	36.731	0.001	0.001	0.000	0.000	0.000	0.000
168	A	91	GLN	0	0.037	-0.119	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	91	GLN	0	-0.112	0.046	34.809	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	92	GLU	0	0.111	-0.082	30.611	0.008	0.008	0.000	0.000	0.000	0.000
171	A	92	GLU	-1	-0.813	-0.715	27.253	0.056	0.056	0.000	0.000	0.000	0.000
172	A	93	LYS	0	0.050	-0.081	30.148	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	93	LYS	1	0.805	1.030	30.555	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	94	LEU	0	0.041	-0.132	27.794	0.006	0.006	0.000	0.000	0.000	0.000
175	A	94	LEU	0	-0.066	0.128	26.839	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	95	THR	0	0.015	-0.085	26.796	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	95	THR	0	-0.024	0.069	26.228	0.000	0.000	0.000	0.000	0.000	0.000
178	A	96	TRP	0	0.094	-0.086	25.721	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	96	TRP	0	-0.106	0.088	25.686	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	97	LEU	0	0.019	-0.131	23.318	0.006	0.006	0.000	0.000	0.000	0.000
181	A	97	LEU	0	-0.093	0.102	21.201	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	98	ASN	0	0.154	-0.034	23.846	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	98	ASN	0	-0.126	0.072	22.763	0.010	0.010	0.000	0.000	0.000	0.000
184	A	99	VAL	0	0.115	-0.103	25.173	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	99	VAL	0	-0.082	0.081	25.849	0.004	0.004	0.000	0.000	0.000	0.000
186	A	100	ASN	0	0.076	-0.032	26.642	0.015	0.015	0.000	0.000	0.000	0.000
187	A	100	ASN	0	-0.049	0.050	25.367	0.014	0.014	0.000	0.000	0.000	0.000
188	A	101	ASP	0	0.120	-0.122	28.546	0.005	0.005	0.000	0.000	0.000	0.000
189	A	101	ASP	-1	-0.980	-0.832	32.353	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	102	ALA	0	0.113	-0.071	28.808	0.017	0.017	0.000	0.000	0.000	0.000
191	A	102	ALA	0	-0.071	0.099	27.893	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	103	LEU	0	0.023	-0.114	26.307	0.010	0.010	0.000	0.000	0.000	0.000
193	A	103	LEU	0	-0.076	0.100	23.343	0.001	0.001	0.000	0.000	0.000	0.000
194	A	104	SER	0	0.030	-0.129	27.675	0.009	0.009	0.000	0.000	0.000	0.000
195	A	104	SER	0	-0.046	0.081	31.545	0.005	0.005	0.000	0.000	0.000	0.000
196	A	105	ILE	0	0.030	-0.086	30.584	0.008	0.008	0.000	0.000	0.000	0.000
197	A	105	ILE	0	-0.074	0.105	32.526	0.001	0.001	0.000	0.000	0.000	0.000
198	A	106	ASP	0	0.141	-0.153	29.122	0.009	0.009	0.000	0.000	0.000	0.000
199	A	106	ASP	-1	-0.923	-0.798	28.354	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	107	GLY	0	0.024	-0.077	25.269	0.004	0.004	0.000	0.000	0.000	0.000
201	A	108	LYS	0	0.077	-0.008	25.066	0.001	0.001	0.000	0.000	0.000	0.000
202	A	108	LYS	1	0.838	1.063	27.973	0.074	0.074	0.000	0.000	0.000	0.000
203	A	109	THR	0	-0.002	-0.094	26.694	0.011	0.011	0.000	0.000	0.000	0.000
204	A	109	THR	0	-0.036	0.082	28.302	0.004	0.004	0.000	0.000	0.000	0.000
205	A	110	VAL	0	0.074	-0.094	23.754	0.025	0.025	0.000	0.000	0.000	0.000
206	A	110	VAL	0	-0.051	0.125	21.670	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	111	LEU	0	0.124	-0.076	21.778	0.021	0.021	0.000	0.000	0.000	0.000
208	A	111	LEU	0	-0.117	0.073	20.399	0.001	0.001	0.000	0.000	0.000	0.000
209	A	112	PHE	0	0.123	-0.093	22.633	0.018	0.018	0.000	0.000	0.000	0.000
210	A	112	PHE	0	-0.108	0.090	26.808	0.000	0.000	0.000	0.000	0.000	0.000
211	A	113	ALA	0	0.044	-0.132	24.612	0.023	0.023	0.000	0.000	0.000	0.000
212	A	113	ALA	0	-0.046	0.124	24.193	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	114	ALA	0	0.080	-0.095	19.994	0.035	0.035	0.000	0.000	0.000	0.000
214	A	114	ALA	0	-0.061	0.096	18.955	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	115	LEU	0	0.015	-0.112	20.363	0.038	0.038	0.000	0.000	0.000	0.000
216	A	115	LEU	0	-0.107	0.084	20.095	0.001	0.001	0.000	0.000	0.000	0.000
217	A	116	THR	0	-0.030	-0.132	22.260	0.025	0.025	0.000	0.000	0.000	0.000
218	A	116	THR	0	-0.049	0.071	25.925	0.003	0.003	0.000	0.000	0.000	0.000
219	A	117	GLY	0	0.071	-0.021	22.140	0.017	0.017	0.000	0.000	0.000	0.000
220	A	118	SER	0	0.005	0.007	23.231	0.023	0.023	0.000	0.000	0.000	0.000
221	A	118	SER	0	-0.035	0.059	25.987	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	119	LEU	0	0.115	-0.061	21.515	0.004	0.004	0.000	0.000	0.000	0.000
223	A	119	LEU	0	-0.085	0.092	19.290	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	120	GLU	0	0.069	-0.108	19.561	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	120	GLU	-1	-0.936	-0.810	17.055	0.344	0.344	0.000	0.000	0.000	0.000
226	A	121	ASN	0	0.068	-0.073	20.345	0.029	0.029	0.000	0.000	0.000	0.000
227	A	121	ASN	0	-0.184	0.007	23.917	0.010	0.010	0.000	0.000	0.000	0.000
228	A	122	HIS	0	0.011	-0.084	23.611	0.009	0.009	0.000	0.000	0.000	0.000
229	A	122	HIS	0	-0.134	0.061	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	123	PRO	0	0.086	-0.084	19.993	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	124	ASP	0	0.021	-0.012	21.885	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	124	ASP	-1	-0.986	-0.849	23.076	0.085	0.085	0.000	0.000	0.000	0.000
233	A	125	GLY	0	-0.029	-0.135	24.483	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	126	PHE	0	-0.041	0.008	24.824	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	126	PHE	0	-0.088	0.071	23.827	0.000	0.000	0.000	0.000	0.000	0.000
236	A	127	ASN	0	0.144	-0.048	25.328	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	127	ASN	0	-0.079	0.072	23.336	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	128	PHE	0	0.010	-0.114	26.044	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	128	PHE	0	0.063	0.041	27.378	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)