FMO DATABASE

FMODB ID: N24YQ

Calculation Name: 1FT0-A-Xray540

Preferred Name: Rho GDP-dissociation inhibitor 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FT0

Chain ID: A

ChEMBL ID: CHEMBL3638327

UniProt ID: P52565

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	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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1133383.891841
FMO2-HF: Nuclear repulsion	1081517.943432
FMO2-HF: Total energy	-51865.948409
FMO2-MP2: Total energy	-52016.303689

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:66:MET)

Summations of interaction energy for fragment #1(A:66:MET)

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.
-0.278	1.096	-0.009	-0.553	-0.81	0.001

Interaction energy analysis for fragmet #1(A:66:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.144 / q_NPA : 0.031

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	67	VAL	0	-0.045	0.128	3.979	-0.372	-0.044	0.000	-0.109	-0.219	0.000
5	A	68	PRO	0	0.052	-0.081	3.839	1.658	2.652	-0.008	-0.442	-0.543	0.001
6	A	69	ASN	0	0.094	0.044	6.047	0.346	0.346	0.000	0.000	0.000	0.000
7	A	69	ASN	0	-0.049	0.087	8.432	0.060	0.060	0.000	0.000	0.000	0.000
8	A	70	VAL	0	0.095	-0.107	8.400	0.028	0.028	0.000	0.000	0.000	0.000
9	A	70	VAL	0	-0.069	0.119	12.208	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	71	VAL	0	0.046	-0.109	10.815	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	71	VAL	0	-0.086	0.107	8.809	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	72	VAL	0	0.115	-0.102	11.827	0.053	0.053	0.000	0.000	0.000	0.000
13	A	72	VAL	0	-0.084	0.111	15.348	0.001	0.001	0.000	0.000	0.000	0.000
14	A	73	THR	0	-0.031	-0.119	14.787	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	73	THR	0	-0.092	0.028	14.045	0.009	0.009	0.000	0.000	0.000	0.000
16	A	74	GLY	0	0.103	-0.066	16.045	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	75	LEU	0	0.116	0.046	19.607	0.025	0.025	0.000	0.000	0.000	0.000
18	A	75	LEU	0	-0.123	0.070	22.560	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	76	THR	0	-0.018	-0.087	23.039	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	76	THR	0	-0.007	0.089	24.675	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	77	LEU	0	0.087	-0.057	26.117	0.010	0.010	0.000	0.000	0.000	0.000
22	A	77	LEU	0	-0.088	0.071	28.932	0.000	0.000	0.000	0.000	0.000	0.000
23	A	78	VAL	0	0.132	-0.126	29.754	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	78	VAL	0	-0.088	0.129	28.980	0.001	0.001	0.000	0.000	0.000	0.000
25	A	79	CYS	0	0.127	-0.098	31.281	0.004	0.004	0.000	0.000	0.000	0.000
26	A	79	CYS	0	-0.194	0.069	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	80	SER	0	0.078	-0.066	34.750	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	80	SER	0	-0.039	0.072	37.207	0.000	0.000	0.000	0.000	0.000	0.000
29	A	81	SER	0	0.053	-0.049	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	81	SER	0	-0.039	0.040	39.504	0.000	0.000	0.000	0.000	0.000	0.000
31	A	82	ALA	0	0.047	-0.127	35.622	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.046	0.119	35.018	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	83	PRO	0	-0.083	-0.130	36.776	0.000	0.000	0.000	0.000	0.000	0.000
34	A	84	GLY	0	-0.025	-0.014	34.344	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	85	PRO	0	0.050	0.026	28.643	0.005	0.005	0.000	0.000	0.000	0.000
36	A	86	LEU	0	-0.034	-0.015	29.400	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	86	LEU	0	-0.091	0.075	30.224	0.001	0.001	0.000	0.000	0.000	0.000
38	A	87	GLU	0	0.127	-0.116	25.227	0.010	0.010	0.000	0.000	0.000	0.000
39	A	87	GLU	-1	-0.987	-0.832	24.150	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	88	LEU	0	0.098	-0.100	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	88	LEU	0	-0.131	0.063	21.163	0.003	0.003	0.000	0.000	0.000	0.000
42	A	89	ASP	0	0.121	-0.087	19.609	0.020	0.020	0.000	0.000	0.000	0.000
43	A	89	ASP	-1	-0.905	-0.790	17.224	-0.239	-0.239	0.000	0.000	0.000	0.000
44	A	90	LEU	0	-0.035	-0.136	17.267	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	90	LEU	0	-0.127	0.082	16.893	0.005	0.005	0.000	0.000	0.000	0.000
46	A	91	THR	0	-0.055	-0.160	13.312	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	91	THR	0	-0.035	0.002	12.791	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	101	SER	0	0.065	0.027	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	101	SER	0	-0.089	0.009	31.911	0.001	0.001	0.000	0.000	0.000	0.000
50	A	102	PHE	0	0.065	-0.105	30.612	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	102	PHE	0	-0.035	0.156	25.985	0.004	0.004	0.000	0.000	0.000	0.000
52	A	103	VAL	0	0.113	-0.061	31.716	0.004	0.004	0.000	0.000	0.000	0.000
53	A	103	VAL	0	-0.179	0.025	35.156	0.000	0.000	0.000	0.000	0.000	0.000
54	A	104	LEU	0	0.105	-0.105	35.418	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.029	0.145	34.345	0.000	0.000	0.000	0.000	0.000	0.000
56	A	105	LYS	0	0.063	-0.105	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	105	LYS	1	0.729	1.008	40.923	0.021	0.021	0.000	0.000	0.000	0.000
58	A	106	GLU	0	0.143	-0.110	40.663	0.002	0.002	0.000	0.000	0.000	0.000
59	A	106	GLU	-1	-0.893	-0.783	43.178	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	107	GLY	0	-0.073	-0.159	42.194	0.000	0.000	0.000	0.000	0.000	0.000
61	A	108	VAL	0	0.006	0.050	40.133	0.003	0.003	0.000	0.000	0.000	0.000
62	A	108	VAL	0	-0.094	0.051	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	109	GLU	0	0.200	-0.126	38.912	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	109	GLU	-1	-0.966	-0.818	38.643	0.005	0.005	0.000	0.000	0.000	0.000
65	A	110	TYR	0	-0.008	-0.086	34.681	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	110	TYR	0	-0.102	0.063	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	111	ARG	0	0.027	-0.077	31.927	0.002	0.002	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.919	1.066	31.047	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	112	ILE	0	0.115	-0.066	28.601	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	112	ILE	0	-0.094	0.082	26.456	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	113	ALA	0	0.130	-0.108	25.941	0.010	0.010	0.000	0.000	0.000	0.000
72	A	113	ALA	0	-0.073	0.111	25.571	0.000	0.000	0.000	0.000	0.000	0.000
73	A	114	ILE	0	0.067	-0.089	22.311	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	114	ILE	0	-0.130	0.074	20.256	0.000	0.000	0.000	0.000	0.000	0.000
75	A	115	SER	0	0.087	-0.088	19.944	0.028	0.028	0.000	0.000	0.000	0.000
76	A	115	SER	0	-0.014	0.107	19.525	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	116	PHE	0	0.084	-0.061	16.038	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	116	PHE	0	-0.107	0.069	15.811	0.008	0.008	0.000	0.000	0.000	0.000
79	A	117	ARG	0	0.041	-0.115	13.220	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.804	1.021	12.540	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	118	VAL	0	0.129	-0.084	12.406	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.112	0.130	13.329	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	119	ASN	0	0.100	-0.078	9.114	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	119	ASN	0	-0.196	0.020	8.278	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	120	ARG	0	0.117	-0.072	8.939	0.046	0.046	0.000	0.000	0.000	0.000
86	A	120	ARG	1	0.720	0.966	4.408	-2.543	-2.491	-0.001	-0.002	-0.048	0.000
87	A	121	GLU	0	0.073	-0.112	10.184	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	121	GLU	-1	-0.881	-0.818	9.220	1.137	1.137	0.000	0.000	0.000	0.000
89	A	122	ILE	0	0.123	-0.082	12.683	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	122	ILE	0	-0.079	0.088	16.883	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	123	VAL	0	0.043	-0.101	15.410	0.023	0.023	0.000	0.000	0.000	0.000
92	A	123	VAL	0	-0.041	0.146	14.040	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	124	SER	0	0.035	-0.117	16.800	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.009	0.085	20.360	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	125	GLY	0	0.028	-0.075	20.194	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	126	MET	0	0.117	0.006	20.179	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	126	MET	0	-0.162	0.088	16.443	0.008	0.008	0.000	0.000	0.000	0.000
98	A	127	LYS	0	0.067	-0.114	20.899	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.749	1.015	23.078	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	128	TYR	0	0.143	-0.054	22.033	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	128	TYR	0	-0.124	0.061	22.688	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	129	ILE	0	0.060	-0.110	24.039	0.004	0.004	0.000	0.000	0.000	0.000
103	A	129	ILE	0	-0.134	0.076	24.491	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	GLN	0	0.131	-0.068	25.532	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	130	GLN	0	-0.051	0.135	27.750	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	HIS	0	0.097	-0.071	28.090	0.006	0.006	0.000	0.000	0.000	0.000
107	A	131	HIS	0	-0.138	0.041	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	132	THR	0	0.087	-0.082	30.126	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	132	THR	0	-0.070	0.059	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	133	TYR	0	0.056	-0.121	32.837	0.005	0.005	0.000	0.000	0.000	0.000
111	A	133	TYR	0	-0.082	0.102	29.866	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	134	ARG	0	0.140	-0.081	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	134	ARG	1	0.775	1.035	38.168	0.027	0.027	0.000	0.000	0.000	0.000
114	A	135	LYS	0	-0.008	-0.127	37.200	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.886	1.091	38.347	0.048	0.048	0.000	0.000	0.000	0.000
116	A	136	GLY	0	0.065	-0.097	35.087	0.000	0.000	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.048	0.011	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	137	VAL	0	-0.062	0.120	38.760	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	LYS	0	0.084	-0.086	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	138	LYS	1	0.848	1.017	31.826	0.031	0.031	0.000	0.000	0.000	0.000
121	A	139	ILE	0	-0.011	-0.119	35.807	0.002	0.002	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.081	0.095	36.937	0.000	0.000	0.000	0.000	0.000	0.000
123	A	140	ASP	0	0.050	-0.118	35.583	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.796	-0.768	34.339	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	141	LYS	0	0.026	-0.068	32.184	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.872	1.034	32.056	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	THR	0	0.028	-0.061	31.199	0.003	0.003	0.000	0.000	0.000	0.000
128	A	142	THR	0	-0.029	0.094	31.207	0.001	0.001	0.000	0.000	0.000	0.000
129	A	143	ASP	0	0.108	-0.112	28.620	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.935	-0.813	28.760	0.032	0.032	0.000	0.000	0.000	0.000
131	A	144	TYR	0	0.020	-0.107	27.648	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	TYR	0	-0.053	0.097	27.080	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	145	MET	0	0.164	-0.100	26.294	0.001	0.001	0.000	0.000	0.000	0.000
134	A	145	MET	0	-0.128	0.110	25.405	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.095	-0.095	22.949	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.135	0.104	21.511	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.011	-0.108	23.591	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.028	-0.002	20.755	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.023	0.090	21.421	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	149	TYR	0	0.038	-0.085	18.853	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	149	TYR	0	-0.079	0.087	18.074	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.054	-0.085	16.961	0.024	0.024	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.009	0.013	12.858	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	152	ARG	0	0.086	0.004	14.236	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.737	0.997	17.408	-0.230	-0.230	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.105	-0.082	14.639	0.036	0.036	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.086	0.100	15.992	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	GLU	0	-0.058	-0.146	15.717	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.899	-0.816	19.414	0.237	0.237	0.000	0.000	0.000	0.000
150	A	155	GLU	0	0.122	-0.108	17.276	0.046	0.046	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.835	-0.726	16.687	0.011	0.011	0.000	0.000	0.000	0.000
152	A	156	TYR	0	0.051	-0.128	18.104	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.114	0.071	16.740	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	157	GLU	0	0.068	-0.129	19.988	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.988	-0.830	23.140	0.029	0.029	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.082	-0.095	22.798	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.086	0.087	23.086	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.074	-0.098	24.492	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.108	0.101	27.427	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.031	-0.085	28.026	0.008	0.008	0.000	0.000	0.000	0.000
161	A	160	THR	0	0.009	0.076	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.002	-0.092	30.068	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.059	-0.017	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	162	VAL	0	-0.070	0.093	36.010	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	GLU	0	0.061	-0.085	35.835	0.003	0.003	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-1.008	-0.873	34.192	0.004	0.004	0.000	0.000	0.000	0.000
167	A	164	GLU	0	0.161	-0.114	36.949	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	164	GLU	-1	-1.027	-0.821	41.049	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	165	ALA	0	0.035	-0.124	38.582	0.000	0.000	0.000	0.000	0.000	0.000
170	A	165	ALA	0	-0.111	0.096	38.095	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	166	PRO	0	0.036	-0.077	38.987	0.001	0.001	0.000	0.000	0.000	0.000
172	A	167	LYS	0	0.141	0.009	42.194	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	167	LYS	1	0.876	1.101	45.156	0.013	0.013	0.000	0.000	0.000	0.000
174	A	168	GLY	0	0.003	-0.113	45.321	0.002	0.002	0.000	0.000	0.000	0.000
175	A	169	MET	0	0.038	-0.009	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	169	MET	0	-0.050	0.103	49.191	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	170	LEU	0	0.134	-0.101	46.927	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	170	LEU	0	-0.067	0.126	47.442	0.000	0.000	0.000	0.000	0.000	0.000
179	A	171	ALA	0	0.061	-0.120	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	171	ALA	0	-0.022	0.149	42.938	0.000	0.000	0.000	0.000	0.000	0.000
181	A	172	ARG	0	0.046	-0.088	41.944	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	172	ARG	1	0.746	0.986	43.504	0.023	0.023	0.000	0.000	0.000	0.000
183	A	173	GLY	0	-0.005	-0.101	40.533	0.000	0.000	0.000	0.000	0.000	0.000
184	A	174	SER	0	0.006	0.015	36.313	0.002	0.002	0.000	0.000	0.000	0.000
185	A	174	SER	0	-0.029	0.053	35.236	0.000	0.000	0.000	0.000	0.000	0.000
186	A	175	TYR	0	0.038	-0.089	35.027	0.000	0.000	0.000	0.000	0.000	0.000
187	A	175	TYR	0	-0.120	0.055	34.721	0.002	0.002	0.000	0.000	0.000	0.000
188	A	176	SER	0	0.104	-0.053	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	176	SER	0	-0.095	0.048	30.736	0.000	0.000	0.000	0.000	0.000	0.000
190	A	177	ILE	0	0.011	-0.142	29.033	0.006	0.006	0.000	0.000	0.000	0.000
191	A	177	ILE	0	-0.084	0.129	27.632	0.001	0.001	0.000	0.000	0.000	0.000
192	A	178	LYS	0	0.191	-0.048	25.878	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	178	LYS	1	0.695	0.954	25.942	0.071	0.071	0.000	0.000	0.000	0.000
194	A	179	SER	0	0.041	-0.116	23.872	0.013	0.013	0.000	0.000	0.000	0.000
195	A	179	SER	0	-0.041	0.083	23.227	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	180	ARG	0	0.123	-0.089	21.024	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	180	ARG	1	0.698	0.983	19.626	0.006	0.006	0.000	0.000	0.000	0.000
198	A	181	PHE	0	0.146	-0.041	18.765	0.011	0.011	0.000	0.000	0.000	0.000
199	A	181	PHE	0	-0.093	0.079	16.688	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	182	THR	0	-0.030	-0.050	18.241	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	182	THR	0	-0.073	0.022	18.848	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	183	ASP	0	0.158	-0.087	18.050	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	183	ASP	-1	-0.772	-0.784	15.935	0.201	0.201	0.000	0.000	0.000	0.000
204	A	184	ASP	0	0.056	-0.041	19.394	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	184	ASP	-1	-0.926	-0.824	20.744	0.131	0.131	0.000	0.000	0.000	0.000
206	A	185	ASP	0	0.056	-0.173	17.069	0.013	0.013	0.000	0.000	0.000	0.000
207	A	185	ASP	-1	-0.986	-0.818	15.821	0.248	0.248	0.000	0.000	0.000	0.000
208	A	186	LYS	0	0.055	-0.101	18.588	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	186	LYS	1	0.671	0.961	20.774	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	187	THR	0	-0.047	-0.137	14.982	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	187	THR	0	0.019	0.104	12.835	0.006	0.006	0.000	0.000	0.000	0.000
212	A	188	ASP	0	0.056	-0.050	15.983	0.012	0.012	0.000	0.000	0.000	0.000
213	A	188	ASP	-1	-0.839	-0.768	16.035	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	189	HIS	0	0.090	-0.081	13.420	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	189	HIS	0	-0.161	0.029	12.729	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	190	LEU	0	0.092	-0.119	13.700	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	190	LEU	0	-0.064	0.094	14.094	0.004	0.004	0.000	0.000	0.000	0.000
218	A	191	SER	0	-0.035	-0.099	16.218	0.033	0.033	0.000	0.000	0.000	0.000
219	A	191	SER	0	-0.049	0.049	18.970	0.008	0.008	0.000	0.000	0.000	0.000
220	A	192	TRP	0	0.034	-0.091	19.005	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	192	TRP	0	-0.016	0.131	19.116	0.002	0.002	0.000	0.000	0.000	0.000
222	A	193	GLU	0	0.152	-0.084	20.988	0.019	0.019	0.000	0.000	0.000	0.000
223	A	193	GLU	-1	-0.946	-0.800	24.695	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	194	TRP	0	-0.021	-0.128	24.448	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	194	TRP	0	-0.012	0.108	24.838	0.001	0.001	0.000	0.000	0.000	0.000
226	A	195	ASN	0	0.073	-0.070	26.808	0.007	0.007	0.000	0.000	0.000	0.000
227	A	195	ASN	0	-0.098	0.072	29.810	0.006	0.006	0.000	0.000	0.000	0.000
228	A	196	LEU	0	0.225	-0.076	30.505	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	196	LEU	0	-0.095	0.133	31.888	0.000	0.000	0.000	0.000	0.000	0.000
230	A	197	THR	0	0.012	-0.103	32.921	0.004	0.004	0.000	0.000	0.000	0.000
231	A	197	THR	0	-0.101	0.022	35.382	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	198	ILE	0	0.134	-0.070	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	198	ILE	0	-0.075	0.146	37.544	0.000	0.000	0.000	0.000	0.000	0.000
234	A	199	LYS	0	-0.002	-0.147	39.129	0.000	0.000	0.000	0.000	0.000	0.000
235	A	199	LYS	1	0.915	1.088	38.830	0.047	0.047	0.000	0.000	0.000	0.000
236	A	200	LYS	0	0.205	-0.040	41.963	0.002	0.002	0.000	0.000	0.000	0.000
237	A	200	LYS	1	0.787	1.036	46.536	0.022	0.022	0.000	0.000	0.000	0.000
238	A	201	ASP	0	0.032	-0.093	44.119	0.003	0.003	0.000	0.000	0.000	0.000
239	A	201	ASP	-1	-0.891	-0.818	45.084	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	202	TRP	0	0.102	-0.082	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	202	TRP	0	-0.081	0.100	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	203	LYS	0	0.009	-0.111	39.883	0.000	0.000	0.000	0.000	0.000	0.000
243	A	203	LYS	1	0.960	1.009	35.678	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:MET)