FMO DATABASE

FMODB ID: LZL99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2144283.95348
FMO2-HF: Nuclear repulsion	2067097.066033
FMO2-HF: Total energy	-77186.887447
FMO2-MP2: Total energy	-77409.892544

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.
-3.763	-0.697	2.096	-2.021	-3.143	-0.001

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	0.052	0.028	3.273	-1.716	0.210	0.023	-0.816	-1.134	0.000
4	A	47	GLN	0	-0.015	0.008	2.241	0.103	0.493	1.991	-0.993	-1.388	0.000
5	A	48	SER	0	-0.005	-0.033	4.838	0.367	0.444	-0.001	-0.011	-0.065	0.000
6	A	49	LEU	0	0.089	0.039	7.818	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.757	-0.852	9.398	0.239	0.239	0.000	0.000	0.000	0.000
8	A	51	GLN	0	-0.018	0.001	2.933	-1.535	-0.900	0.084	-0.198	-0.522	-0.001
9	A	52	VAL	0	0.026	0.018	7.320	0.044	0.044	0.000	0.000	0.000	0.000
10	A	53	LYS	1	0.777	0.882	8.607	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.860	0.916	10.346	-0.334	-0.334	0.000	0.000	0.000	0.000
12	A	55	ARG	1	0.745	0.849	6.811	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	56	PRO	0	0.071	0.037	10.119	0.023	0.023	0.000	0.000	0.000	0.000
14	A	57	ALA	0	0.033	0.022	11.142	0.003	0.003	0.000	0.000	0.000	0.000
15	A	58	HIS	0	0.034	0.001	6.192	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	59	LEU	0	-0.015	-0.002	9.533	0.019	0.019	0.000	0.000	0.000	0.000
17	A	60	MET	0	0.026	0.020	12.034	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	61	ALA	0	0.004	0.017	11.545	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	62	LEU	0	-0.026	-0.012	10.292	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	63	LEU	0	0.011	-0.014	12.836	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	64	GLN	0	0.037	0.043	16.312	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	65	HIS	0	-0.015	-0.020	14.685	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	66	VAL	0	-0.016	-0.028	15.005	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.053	-0.021	17.685	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	68	LEU	0	0.031	0.025	20.229	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.091	-0.022	18.502	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.081	-0.050	16.553	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.782	-0.875	21.325	0.052	0.052	0.000	0.000	0.000	0.000
29	A	72	PRO	0	0.018	-0.003	20.454	0.002	0.002	0.000	0.000	0.000	0.000
30	A	73	GLY	0	0.035	0.026	20.985	0.002	0.002	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.029	-0.003	19.736	0.002	0.002	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.034	0.021	14.305	0.000	0.000	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.007	0.001	17.931	0.004	0.004	0.000	0.000	0.000	0.000
34	A	77	CYS	0	-0.035	0.012	20.375	0.000	0.000	0.000	0.000	0.000	0.000
35	A	78	CYS	0	-0.031	-0.031	17.272	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	79	LEU	0	-0.022	-0.002	14.559	0.005	0.005	0.000	0.000	0.000	0.000
37	A	80	HIS	0	-0.003	-0.022	18.393	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.003	0.006	20.885	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	82	ASP	-1	-0.870	-0.916	16.979	0.131	0.131	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.017	0.002	19.626	0.002	0.002	0.000	0.000	0.000	0.000
41	A	84	LEU	0	-0.026	-0.015	21.754	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	85	GLY	0	-0.034	-0.008	22.538	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.086	-0.034	21.563	0.002	0.002	0.000	0.000	0.000	0.000
44	A	87	LEU	0	0.006	0.016	23.610	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	88	GLY	0	0.030	0.019	27.245	0.000	0.000	0.000	0.000	0.000	0.000
46	A	89	PRO	0	0.010	-0.018	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.949	0.974	32.800	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	91	GLU	-1	-0.890	-0.951	30.456	0.049	0.049	0.000	0.000	0.000	0.000
49	A	92	ALA	0	0.072	0.026	28.944	0.000	0.000	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.822	0.938	30.177	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.938	0.954	33.381	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.073	0.040	28.354	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	96	PHE	0	0.012	0.005	28.869	0.001	0.001	0.000	0.000	0.000	0.000
54	A	97	LEU	0	-0.020	-0.005	30.488	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	ASP	-1	-0.874	-0.927	30.498	0.041	0.041	0.000	0.000	0.000	0.000
56	A	99	PHE	0	-0.010	-0.002	23.994	0.000	0.000	0.000	0.000	0.000	0.000
57	A	100	TYR	0	-0.014	-0.014	28.822	0.000	0.000	0.000	0.000	0.000	0.000
58	A	101	HIS	1	0.807	0.861	31.622	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	102	SER	0	-0.002	0.011	28.314	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	103	PHE	0	0.009	-0.009	24.274	0.000	0.000	0.000	0.000	0.000	0.000
61	A	104	LEU	0	0.004	0.010	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.789	-0.869	30.915	0.030	0.030	0.000	0.000	0.000	0.000
63	A	106	LYS	1	0.924	0.947	33.705	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.022	-0.005	35.419	0.000	0.000	0.000	0.000	0.000	0.000
65	A	108	ALA	0	-0.034	0.016	31.265	0.000	0.000	0.000	0.000	0.000	0.000
66	A	109	VAL	0	0.093	0.040	30.499	0.001	0.001	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.067	-0.024	25.262	0.002	0.002	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.815	0.920	26.894	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	112	VAL	0	-0.013	0.002	23.844	0.001	0.001	0.000	0.000	0.000	0.000
70	A	113	PRO	0	-0.059	-0.034	25.049	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	114	VAL	0	0.022	0.009	27.061	0.001	0.001	0.000	0.000	0.000	0.000
72	A	115	PRO	0	0.019	0.013	27.388	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	116	PRO	0	0.027	0.001	30.134	0.000	0.000	0.000	0.000	0.000	0.000
74	A	117	ASN	0	0.015	0.006	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	118	VAL	0	0.068	0.038	29.442	0.000	0.000	0.000	0.000	0.000	0.000
76	A	119	ALA	0	-0.013	-0.004	32.839	0.000	0.000	0.000	0.000	0.000	0.000
77	A	120	PHE	0	-0.008	-0.001	34.872	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.872	-0.945	35.108	0.030	0.030	0.000	0.000	0.000	0.000
79	A	122	LEU	0	-0.031	-0.002	32.249	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	ASP	-1	-0.967	-0.971	36.802	0.027	0.027	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.797	0.891	39.866	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	125	THR	0	-0.039	-0.019	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	126	ARG	1	0.849	0.924	39.957	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.074	0.012	38.556	0.001	0.001	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.836	-0.922	38.780	0.027	0.027	0.000	0.000	0.000	0.000
86	A	129	LEU	0	-0.033	-0.004	40.733	0.000	0.000	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.045	-0.005	34.455	0.001	0.001	0.000	0.000	0.000	0.000
88	A	131	SER	0	0.062	0.041	36.413	0.001	0.001	0.000	0.000	0.000	0.000
89	A	132	GLU	-1	-0.876	-0.964	32.044	0.040	0.040	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.876	-0.915	31.185	0.044	0.044	0.000	0.000	0.000	0.000
91	A	134	VAL	0	0.053	0.015	31.181	0.002	0.002	0.000	0.000	0.000	0.000
92	A	135	GLN	0	0.025	0.011	29.900	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	136	ARG	1	0.937	0.963	26.764	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.861	0.924	26.668	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	138	PHE	0	0.051	0.018	27.770	0.001	0.001	0.000	0.000	0.000	0.000
96	A	139	VAL	0	-0.005	0.004	23.576	0.000	0.000	0.000	0.000	0.000	0.000
97	A	140	GLN	0	0.017	-0.003	21.116	0.002	0.002	0.000	0.000	0.000	0.000
98	A	141	GLU	-1	-0.926	-0.963	23.233	0.038	0.038	0.000	0.000	0.000	0.000
99	A	142	VAL	0	-0.021	-0.007	24.376	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.031	0.014	18.945	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.005	0.001	20.217	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	145	SER	0	-0.039	-0.030	21.048	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.015	0.005	20.125	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.056	-0.034	15.552	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	148	VAL	0	0.023	0.018	16.503	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	149	ALA	0	-0.026	-0.013	17.458	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.069	0.030	13.679	0.004	0.004	0.000	0.000	0.000	0.000
108	A	151	GLY	0	0.010	0.008	12.908	0.002	0.002	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.959	0.962	12.858	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	153	GLN	0	-0.007	0.010	14.615	0.012	0.012	0.000	0.000	0.000	0.000
111	A	154	LEU	0	-0.025	-0.011	8.528	0.027	0.027	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.976	-0.984	9.756	0.061	0.061	0.000	0.000	0.000	0.000
113	A	156	ASP	-1	-0.786	-0.884	11.300	0.144	0.144	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.016	0.008	8.508	0.003	0.003	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.884	0.929	5.664	0.120	0.120	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.018	-0.010	8.777	0.013	0.013	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.863	0.910	11.950	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.823	0.900	4.956	-1.653	-1.615	-0.001	-0.003	-0.034	0.000
119	A	162	LEU	0	-0.062	-0.026	8.765	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.069	-0.026	11.764	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.001	0.015	14.037	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.079	-0.049	15.122	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	166	THR	0	0.029	0.023	11.867	0.007	0.007	0.000	0.000	0.000	0.000
124	A	167	PRO	0	-0.013	-0.007	14.742	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	168	TRP	0	-0.027	-0.036	14.004	0.046	0.046	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.746	-0.840	9.857	0.662	0.662	0.000	0.000	0.000	0.000
127	A	170	GLN	0	-0.020	-0.007	12.373	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.783	-0.885	14.167	0.074	0.074	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.031	-0.023	8.754	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.039	0.029	9.341	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	174	GLN	0	-0.018	-0.017	11.083	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	175	LEU	0	-0.040	-0.022	10.075	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.942	-0.968	6.728	0.075	0.075	0.000	0.000	0.000	0.000
134	A	177	ALA	0	-0.036	-0.006	9.421	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	178	TRP	0	-0.037	-0.038	12.159	0.022	0.022	0.000	0.000	0.000	0.000
136	A	179	VAL	0	-0.016	-0.003	8.482	0.044	0.044	0.000	0.000	0.000	0.000
137	A	180	GLY	0	-0.006	-0.002	11.632	0.060	0.060	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.962	0.961	13.884	0.090	0.090	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.819	-0.905	16.420	0.012	0.012	0.000	0.000	0.000	0.000
140	A	183	ARG	1	0.844	0.937	9.525	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.044	0.024	15.111	0.006	0.006	0.000	0.000	0.000	0.000
142	A	185	SER	0	-0.004	0.000	17.807	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	186	TYR	0	-0.040	-0.009	8.760	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	187	GLU	-1	-0.788	-0.909	12.940	0.135	0.135	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.049	-0.021	14.656	0.012	0.012	0.000	0.000	0.000	0.000
146	A	189	ARG	1	0.910	0.959	14.780	0.058	0.058	0.000	0.000	0.000	0.000
147	A	190	GLU	-1	-0.753	-0.852	10.119	0.087	0.087	0.000	0.000	0.000	0.000
148	A	191	ARG	1	0.891	0.931	13.744	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	192	HIS	0	0.000	0.020	16.889	0.003	0.003	0.000	0.000	0.000	0.000
150	A	193	VAL	0	0.009	-0.005	13.972	0.003	0.003	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.004	-0.001	14.992	0.009	0.009	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.805	-0.875	16.529	0.050	0.050	0.000	0.000	0.000	0.000
153	A	196	ARG	1	0.865	0.922	18.793	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.040	-0.024	14.528	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	LEU	0	0.004	-0.011	19.010	0.000	0.000	0.000	0.000	0.000	0.000
156	A	199	MET	0	-0.011	-0.004	20.973	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	200	HIS	0	0.023	0.011	21.652	0.005	0.005	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.018	-0.014	20.009	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	GLU	-1	-0.971	-0.986	23.049	0.048	0.048	0.000	0.000	0.000	0.000
160	A	203	GLU	-1	-0.920	-0.962	26.254	0.044	0.044	0.000	0.000	0.000	0.000
161	A	204	MET	0	-0.089	-0.041	25.125	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	205	GLN	0	0.078	0.050	27.002	0.001	0.001	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.026	0.006	28.003	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	THR	0	-0.090	-0.062	25.916	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.038	-0.011	23.917	0.003	0.003	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.034	-0.027	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	210	THR	0	0.015	0.009	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.905	-0.953	32.206	0.035	0.035	0.000	0.000	0.000	0.000
169	A	212	GLU	-1	-0.886	-0.951	32.013	0.034	0.034	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.940	-0.964	32.825	0.036	0.036	0.000	0.000	0.000	0.000
171	A	214	LYS	1	0.867	0.918	26.572	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.011	-0.011	27.760	0.003	0.003	0.000	0.000	0.000	0.000
173	A	216	ALA	0	0.038	0.026	27.893	0.004	0.004	0.000	0.000	0.000	0.000
174	A	217	ALA	0	-0.037	-0.014	28.927	0.002	0.002	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.016	-0.014	22.803	0.004	0.004	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.050	0.028	24.132	0.006	0.006	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.015	-0.003	25.055	0.002	0.002	0.000	0.000	0.000	0.000
178	A	221	ALA	0	-0.020	-0.001	23.752	0.002	0.002	0.000	0.000	0.000	0.000
179	A	222	ILE	0	0.020	0.007	19.211	0.005	0.005	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.020	0.010	21.272	0.003	0.003	0.000	0.000	0.000	0.000
181	A	224	LEU	0	-0.076	-0.042	23.416	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.015	-0.017	15.382	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	226	MET	0	0.004	0.001	15.252	0.005	0.005	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.926	0.963	19.712	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	228	HIS	0	-0.031	-0.012	19.902	0.000	0.000	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.025	0.002	14.613	0.005	0.005	0.000	0.000	0.000	0.000
187	A	230	GLY	0	-0.045	-0.026	18.174	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	231	VAL	0	-0.082	-0.037	17.277	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	232	ARG	1	0.863	0.911	20.400	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	233	THR	0	0.072	0.047	23.508	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:44:SER)