FMO DATABASE

FMODB ID: 94YK2

Calculation Name: 1IAP-A-Xray372

Preferred Name: Rho guanine nucleotide exchange factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1IAP

Chain ID: A

ChEMBL ID: CHEMBL4295918

UniProt ID: Q92888

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2151121.568148
FMO2-HF: Nuclear repulsion	2073934.354255
FMO2-HF: Total energy	-77187.213893
FMO2-MP2: Total energy	-77410.196981

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:44:SER)

Summations of interaction energy for fragment #1(A:44:SER)

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.
-4.286	-0.367	0.87	-1.913	-2.875	-0.002

Interaction energy analysis for fragmet #1(A:44:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.010

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].
3	A	46	PHE	0	0.064	0.037	3.452	-1.851	0.604	0.001	-1.139	-1.317	0.000
4	A	47	GLN	0	0.001	0.008	2.408	0.092	0.778	0.751	-0.558	-0.878	-0.001
5	A	48	SER	0	-0.020	-0.036	5.080	0.286	0.357	-0.001	-0.005	-0.065	0.000
6	A	49	LEU	0	0.081	0.028	8.137	0.023	0.023	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.750	-0.850	9.541	0.371	0.371	0.000	0.000	0.000	0.000
8	A	51	GLN	0	-0.003	0.015	2.911	-1.542	-0.881	0.120	-0.208	-0.573	-0.001
9	A	52	VAL	0	0.047	0.024	7.352	0.028	0.028	0.000	0.000	0.000	0.000
10	A	53	LYS	1	0.798	0.882	8.797	-0.257	-0.257	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.836	0.914	9.665	-0.506	-0.506	0.000	0.000	0.000	0.000
12	A	55	ARG	1	0.790	0.883	7.185	-0.299	-0.299	0.000	0.000	0.000	0.000
13	A	56	PRO	0	0.065	0.037	10.293	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	57	ALA	0	0.018	0.020	11.122	0.001	0.001	0.000	0.000	0.000	0.000
15	A	58	HIS	0	0.028	-0.003	5.912	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	59	LEU	0	-0.020	0.001	9.392	0.046	0.046	0.000	0.000	0.000	0.000
17	A	60	MET	0	0.011	0.015	11.897	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	61	ALA	0	0.001	0.014	11.268	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	62	LEU	0	-0.020	-0.009	10.640	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	63	LEU	0	0.008	-0.015	13.000	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	64	GLN	0	0.046	0.040	16.487	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	65	HIS	0	-0.022	-0.026	14.936	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	66	VAL	0	-0.029	-0.028	15.171	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.022	-0.011	17.827	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	68	LEU	0	0.040	0.037	20.477	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.088	-0.036	18.372	0.001	0.001	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.053	-0.027	16.761	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.774	-0.871	21.538	0.061	0.061	0.000	0.000	0.000	0.000
29	A	72	PRO	0	0.025	0.012	20.343	0.006	0.006	0.000	0.000	0.000	0.000
30	A	73	GLY	0	0.033	0.024	20.954	0.004	0.004	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.021	-0.003	19.961	0.003	0.003	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.039	0.029	14.575	0.004	0.004	0.000	0.000	0.000	0.000
33	A	76	LEU	0	-0.010	-0.004	18.283	0.007	0.007	0.000	0.000	0.000	0.000
34	A	77	CYS	0	-0.016	0.016	20.688	0.001	0.001	0.000	0.000	0.000	0.000
35	A	78	CYS	0	-0.042	-0.032	17.536	0.000	0.000	0.000	0.000	0.000	0.000
36	A	79	LEU	0	-0.016	-0.003	14.605	0.009	0.009	0.000	0.000	0.000	0.000
37	A	80	HIS	0	-0.017	-0.024	18.520	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.002	0.002	21.126	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	82	ASP	-1	-0.874	-0.917	17.004	0.196	0.196	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.011	0.004	19.791	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	84	LEU	0	-0.040	-0.018	21.861	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	85	GLY	0	-0.034	-0.011	22.614	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.101	-0.051	21.111	0.000	0.000	0.000	0.000	0.000	0.000
44	A	87	LEU	0	0.013	0.023	23.139	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	88	GLY	0	0.038	0.019	26.839	0.000	0.000	0.000	0.000	0.000	0.000
46	A	89	PRO	0	-0.002	-0.022	30.226	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.947	0.966	32.670	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	91	GLU	-1	-0.888	-0.933	29.923	0.064	0.064	0.000	0.000	0.000	0.000
49	A	92	ALA	0	0.067	0.023	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.795	0.914	30.335	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.947	0.973	33.549	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.089	0.044	28.511	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	96	PHE	0	0.029	0.006	29.195	0.002	0.002	0.000	0.000	0.000	0.000
54	A	97	LEU	0	-0.013	-0.006	30.803	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	ASP	-1	-0.882	-0.936	30.837	0.050	0.050	0.000	0.000	0.000	0.000
56	A	99	PHE	0	-0.002	0.006	24.332	0.000	0.000	0.000	0.000	0.000	0.000
57	A	100	TYR	0	0.012	-0.004	29.013	0.000	0.000	0.000	0.000	0.000	0.000
58	A	101	HIS	1	0.814	0.874	31.819	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	102	SER	0	0.001	0.010	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	103	PHE	0	0.003	-0.011	24.487	0.001	0.001	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.010	-0.002	28.071	0.000	0.000	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.779	-0.869	31.267	0.038	0.038	0.000	0.000	0.000	0.000
63	A	106	LYS	1	0.909	0.945	34.087	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.017	-0.002	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	108	ALA	0	0.002	0.026	31.230	0.000	0.000	0.000	0.000	0.000	0.000
66	A	109	VAL	0	0.058	0.025	30.857	0.002	0.002	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.042	-0.016	25.422	0.002	0.002	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.793	0.905	27.036	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	112	VAL	0	0.004	0.012	24.109	0.001	0.001	0.000	0.000	0.000	0.000
70	A	113	PRO	0	-0.047	-0.031	25.356	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	114	VAL	0	-0.020	-0.006	27.531	0.002	0.002	0.000	0.000	0.000	0.000
72	A	115	PRO	0	0.018	0.014	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	116	PRO	0	0.018	0.002	30.266	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	117	ASN	0	-0.023	-0.014	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	118	VAL	0	0.067	0.037	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	119	ALA	0	-0.029	-0.013	33.025	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	120	PHE	0	-0.005	-0.001	34.990	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.853	-0.938	35.733	0.042	0.042	0.000	0.000	0.000	0.000
79	A	122	LEU	0	-0.031	-0.005	32.494	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	123	ASP	-1	-0.916	-0.942	37.099	0.034	0.034	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.724	0.855	40.184	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	125	THR	0	-0.024	-0.012	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	126	ARG	1	0.853	0.921	39.856	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.073	0.021	38.606	0.001	0.001	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.844	-0.923	38.574	0.036	0.036	0.000	0.000	0.000	0.000
86	A	129	LEU	0	-0.022	-0.001	40.409	0.001	0.001	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.035	0.002	34.346	0.001	0.001	0.000	0.000	0.000	0.000
88	A	131	SER	0	0.005	-0.001	36.286	0.002	0.002	0.000	0.000	0.000	0.000
89	A	132	GLU	-1	-0.854	-0.950	31.939	0.054	0.054	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.841	-0.879	31.080	0.060	0.060	0.000	0.000	0.000	0.000
91	A	134	VAL	0	0.060	0.026	31.167	0.003	0.003	0.000	0.000	0.000	0.000
92	A	135	GLN	0	0.019	0.008	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	136	ARG	1	0.944	0.971	26.478	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.828	0.888	26.872	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	138	PHE	0	0.045	0.011	27.831	0.002	0.002	0.000	0.000	0.000	0.000
96	A	139	VAL	0	-0.006	0.005	23.758	0.001	0.001	0.000	0.000	0.000	0.000
97	A	140	GLN	0	0.010	0.002	21.191	0.005	0.005	0.000	0.000	0.000	0.000
98	A	141	GLU	-1	-0.876	-0.939	23.501	0.056	0.056	0.000	0.000	0.000	0.000
99	A	142	VAL	0	-0.012	0.003	24.343	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.045	0.021	18.943	0.001	0.001	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.013	-0.001	20.366	0.000	0.000	0.000	0.000	0.000	0.000
102	A	145	SER	0	-0.011	-0.014	21.167	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.025	0.002	20.369	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.036	-0.025	15.699	0.008	0.008	0.000	0.000	0.000	0.000
105	A	148	VAL	0	0.022	0.015	16.782	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	ALA	0	-0.036	-0.001	18.801	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.054	0.012	13.804	0.004	0.004	0.000	0.000	0.000	0.000
108	A	151	GLY	0	0.015	0.008	12.921	0.010	0.010	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.916	0.935	12.874	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	153	GLN	0	-0.011	0.004	14.814	0.015	0.015	0.000	0.000	0.000	0.000
111	A	154	LEU	0	-0.017	-0.009	8.537	0.029	0.029	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.885	-0.918	10.049	0.130	0.130	0.000	0.000	0.000	0.000
113	A	156	ASP	-1	-0.797	-0.870	11.844	0.174	0.174	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.020	0.013	8.518	0.001	0.001	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.807	0.879	6.160	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.022	-0.025	8.942	0.014	0.014	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.812	0.887	12.215	-0.158	-0.158	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.776	0.863	4.980	-1.105	-1.059	-0.001	-0.003	-0.042	0.000
119	A	162	LEU	0	-0.063	-0.032	8.713	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.061	-0.020	11.600	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.000	0.008	13.613	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.082	-0.038	14.944	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	166	THR	0	0.037	0.013	11.627	0.002	0.002	0.000	0.000	0.000	0.000
124	A	167	PRO	0	-0.016	0.004	14.455	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	168	TRP	0	-0.017	-0.039	13.737	0.027	0.027	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.760	-0.851	9.901	0.408	0.408	0.000	0.000	0.000	0.000
127	A	170	GLN	0	-0.037	-0.025	11.964	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.750	-0.859	13.726	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.033	-0.016	8.521	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.048	0.029	9.032	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	174	GLN	0	-0.040	-0.027	10.481	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	175	LEU	0	-0.018	-0.015	9.983	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.870	-0.913	5.802	-0.310	-0.310	0.000	0.000	0.000	0.000
134	A	177	ALA	0	-0.016	0.005	8.818	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	178	TRP	0	0.005	-0.016	11.810	0.062	0.062	0.000	0.000	0.000	0.000
136	A	179	VAL	0	-0.035	-0.015	8.206	0.074	0.074	0.000	0.000	0.000	0.000
137	A	180	GLY	0	0.003	0.009	11.427	0.086	0.086	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.932	0.944	13.906	0.112	0.112	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.753	-0.849	15.559	0.014	0.014	0.000	0.000	0.000	0.000
140	A	183	ARG	1	0.794	0.909	9.438	-0.076	-0.076	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.018	0.014	14.625	0.004	0.004	0.000	0.000	0.000	0.000
142	A	185	SER	0	-0.015	-0.044	17.734	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	186	TYR	0	-0.078	-0.030	9.144	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	187	GLU	-1	-0.758	-0.884	12.466	0.188	0.188	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.032	-0.006	14.715	0.010	0.010	0.000	0.000	0.000	0.000
146	A	189	ARG	1	0.869	0.937	14.835	0.114	0.114	0.000	0.000	0.000	0.000
147	A	190	GLU	-1	-0.727	-0.862	10.667	0.053	0.053	0.000	0.000	0.000	0.000
148	A	191	ARG	1	0.835	0.913	13.888	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	192	HIS	0	0.009	0.014	17.156	0.008	0.008	0.000	0.000	0.000	0.000
150	A	193	VAL	0	-0.008	-0.011	13.901	0.003	0.003	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.012	0.002	15.116	0.010	0.010	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.794	-0.871	16.715	0.037	0.037	0.000	0.000	0.000	0.000
153	A	196	ARG	1	0.858	0.920	18.611	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.050	-0.028	14.323	0.002	0.002	0.000	0.000	0.000	0.000
155	A	198	LEU	0	0.005	-0.011	18.778	0.006	0.006	0.000	0.000	0.000	0.000
156	A	199	MET	0	0.000	0.005	20.799	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	200	HIS	0	0.039	0.020	21.581	0.005	0.005	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.034	-0.019	19.665	0.002	0.002	0.000	0.000	0.000	0.000
159	A	202	GLU	-1	-0.967	-0.983	22.791	0.043	0.043	0.000	0.000	0.000	0.000
160	A	203	GLU	-1	-0.920	-0.972	26.012	0.026	0.026	0.000	0.000	0.000	0.000
161	A	204	MET	0	-0.072	-0.039	24.516	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	205	GLN	0	0.054	0.050	26.484	0.003	0.003	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.034	0.011	27.475	0.003	0.003	0.000	0.000	0.000	0.000
164	A	207	THR	0	-0.096	-0.074	25.507	0.002	0.002	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.030	-0.007	23.795	0.004	0.004	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.079	-0.052	26.152	0.001	0.001	0.000	0.000	0.000	0.000
167	A	210	THR	0	0.010	0.003	29.678	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.874	-0.918	32.753	0.038	0.038	0.000	0.000	0.000	0.000
169	A	212	GLU	-1	-0.860	-0.938	32.292	0.034	0.034	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.947	-0.964	32.747	0.040	0.040	0.000	0.000	0.000	0.000
171	A	214	LYS	1	0.866	0.899	27.009	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.013	-0.008	28.077	0.004	0.004	0.000	0.000	0.000	0.000
173	A	216	ALA	0	0.048	0.030	27.882	0.004	0.004	0.000	0.000	0.000	0.000
174	A	217	ALA	0	-0.023	0.000	28.979	0.002	0.002	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.020	-0.016	22.958	0.005	0.005	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.039	0.023	24.092	0.006	0.006	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.054	-0.033	24.886	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	ALA	0	-0.020	-0.001	23.896	0.003	0.003	0.000	0.000	0.000	0.000
179	A	222	ILE	0	0.026	0.009	18.930	0.008	0.008	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.034	0.018	21.058	0.004	0.004	0.000	0.000	0.000	0.000
181	A	224	LEU	0	-0.051	-0.024	23.293	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.002	-0.018	15.267	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	226	MET	0	-0.007	-0.007	15.138	0.008	0.008	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.925	0.955	19.582	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	228	HIS	0	-0.041	-0.014	19.490	0.000	0.000	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.013	0.004	14.673	0.006	0.006	0.000	0.000	0.000	0.000
187	A	230	GLY	0	-0.035	-0.013	18.215	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	231	VAL	0	-0.085	-0.033	17.370	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	232	ARG	1	0.859	0.896	20.418	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	233	THR	0	0.069	0.040	23.167	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:SER)