FMO DATABASE

FMODB ID: 39N8L

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	OptH
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	-2142653.991661
FMO2-HF: Nuclear repulsion	2065468.00998
FMO2-HF: Total energy	-77185.981681
FMO2-MP2: Total energy	-77408.976988

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.
-6.849	-3.396	2.422	-2.247	-3.625	-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 : 0.022 / q_NPA : 0.000

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	0.054	0.029	3.281	-2.311	-0.459	0.021	-0.787	-1.087	0.000
4	A	47	GLN	0	-0.040	0.000	2.260	-0.568	-0.023	2.124	-1.063	-1.604	-0.002
5	A	48	SER	0	0.001	-0.013	4.815	0.148	0.227	-0.001	-0.012	-0.066	0.000
6	A	49	LEU	0	0.088	0.040	7.825	0.134	0.134	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.833	-0.929	9.421	0.404	0.404	0.000	0.000	0.000	0.000
8	A	51	GLN	0	-0.036	-0.021	2.457	-2.514	-1.585	0.279	-0.377	-0.830	0.000
9	A	52	VAL	0	0.030	0.021	7.392	0.182	0.182	0.000	0.000	0.000	0.000
10	A	53	LYS	1	0.799	0.902	8.607	-0.357	-0.357	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.921	0.970	10.347	-0.599	-0.599	0.000	0.000	0.000	0.000
12	A	55	ARG	1	0.743	0.854	6.952	-0.933	-0.933	0.000	0.000	0.000	0.000
13	A	56	PRO	0	0.074	0.047	10.229	0.053	0.053	0.000	0.000	0.000	0.000
14	A	57	ALA	0	0.052	0.027	11.277	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	58	HIS	0	0.025	0.000	6.319	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	59	LEU	0	-0.004	-0.004	9.688	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	60	MET	0	0.031	0.024	12.177	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	61	ALA	0	0.009	0.021	11.541	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	62	LEU	0	-0.027	-0.016	10.375	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	63	LEU	0	0.006	-0.015	12.840	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	64	GLN	0	0.047	0.048	16.315	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	65	HIS	0	-0.032	-0.025	14.560	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	66	VAL	0	-0.002	-0.022	15.012	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.056	-0.024	17.686	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	68	LEU	0	0.021	0.016	20.233	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.078	-0.017	18.550	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.077	-0.044	16.586	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.875	-0.932	21.324	0.146	0.146	0.000	0.000	0.000	0.000
29	A	72	PRO	0	0.006	-0.010	20.447	0.009	0.009	0.000	0.000	0.000	0.000
30	A	73	GLY	0	0.040	0.024	20.977	0.011	0.011	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.024	0.000	19.765	0.006	0.006	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.028	0.013	14.152	0.002	0.002	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.007	-0.001	17.920	0.016	0.016	0.000	0.000	0.000	0.000
34	A	77	CYS	0	-0.024	0.020	20.365	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	78	CYS	0	-0.021	-0.023	17.252	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	79	LEU	0	-0.030	-0.005	14.713	0.006	0.006	0.000	0.000	0.000	0.000
37	A	80	HIS	0	0.001	-0.022	18.393	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.009	0.008	20.950	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	82	ASP	-1	-0.885	-0.918	16.956	0.280	0.280	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.011	0.012	19.689	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	84	LEU	0	-0.028	-0.024	21.787	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	85	GLY	0	-0.034	-0.005	22.608	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.077	-0.027	21.356	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	87	LEU	0	0.010	0.015	23.445	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	88	GLY	0	0.026	0.018	27.079	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	89	PRO	0	0.023	-0.007	30.364	0.003	0.003	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.965	0.982	32.819	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	91	GLU	-1	-0.932	-0.976	30.467	0.110	0.110	0.000	0.000	0.000	0.000
49	A	92	ALA	0	0.069	0.027	29.022	0.003	0.003	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.849	0.950	30.246	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.927	0.945	33.446	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	95	ALA	0	0.079	0.045	28.350	0.000	0.000	0.000	0.000	0.000	0.000
53	A	96	PHE	0	0.009	0.005	28.961	0.004	0.004	0.000	0.000	0.000	0.000
54	A	97	LEU	0	-0.027	-0.010	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	98	ASP	-1	-0.885	-0.931	30.376	0.111	0.111	0.000	0.000	0.000	0.000
56	A	99	PHE	0	-0.014	-0.013	23.913	0.001	0.001	0.000	0.000	0.000	0.000
57	A	100	TYR	0	-0.020	-0.018	28.822	0.001	0.001	0.000	0.000	0.000	0.000
58	A	101	HIS	1	0.842	0.896	31.622	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	102	SER	0	0.012	0.025	28.215	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	103	PHE	0	0.004	-0.006	24.292	0.003	0.003	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.017	-0.003	27.752	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.834	-0.912	30.899	0.073	0.073	0.000	0.000	0.000	0.000
63	A	106	LYS	1	0.918	0.944	33.693	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.005	-0.015	35.407	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	108	ALA	0	-0.030	0.019	31.191	0.001	0.001	0.000	0.000	0.000	0.000
66	A	109	VAL	0	0.080	0.039	30.603	0.002	0.002	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.061	-0.022	25.226	0.006	0.006	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.860	0.950	26.884	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	112	VAL	0	-0.011	0.003	23.869	0.003	0.003	0.000	0.000	0.000	0.000
70	A	113	PRO	0	-0.060	-0.040	25.070	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	114	VAL	0	0.028	0.012	27.043	0.002	0.002	0.000	0.000	0.000	0.000
72	A	115	PRO	0	0.002	0.007	27.515	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	116	PRO	0	0.034	0.002	30.138	0.000	0.000	0.000	0.000	0.000	0.000
74	A	117	ASN	0	0.018	0.006	32.188	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	118	VAL	0	0.085	0.049	29.486	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	119	ALA	0	-0.015	-0.008	32.858	0.000	0.000	0.000	0.000	0.000	0.000
77	A	120	PHE	0	-0.008	0.003	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.891	-0.961	34.757	0.050	0.050	0.000	0.000	0.000	0.000
79	A	122	LEU	0	-0.026	0.000	32.332	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	ASP	-1	-0.950	-0.962	36.831	0.060	0.060	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.804	0.899	39.891	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	125	THR	0	-0.035	-0.019	38.220	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	126	ARG	1	0.945	0.984	39.996	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.067	0.007	38.609	0.001	0.001	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.912	-0.970	38.834	0.056	0.056	0.000	0.000	0.000	0.000
86	A	129	LEU	0	-0.046	-0.006	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.047	-0.007	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	131	SER	0	0.068	0.039	36.400	0.002	0.002	0.000	0.000	0.000	0.000
89	A	132	GLU	-1	-0.904	-0.972	32.180	0.068	0.068	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.906	-0.956	31.242	0.060	0.060	0.000	0.000	0.000	0.000
91	A	134	VAL	0	0.046	0.010	31.229	0.002	0.002	0.000	0.000	0.000	0.000
92	A	135	GLN	0	0.023	0.014	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	136	ARG	1	0.943	0.964	27.043	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.905	0.966	26.712	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	138	PHE	0	0.070	0.032	27.802	0.003	0.003	0.000	0.000	0.000	0.000
96	A	139	VAL	0	-0.013	-0.001	23.590	0.004	0.004	0.000	0.000	0.000	0.000
97	A	140	GLN	0	0.023	0.001	21.603	0.015	0.015	0.000	0.000	0.000	0.000
98	A	141	GLU	-1	-0.951	-0.975	23.258	0.064	0.064	0.000	0.000	0.000	0.000
99	A	142	VAL	0	-0.007	0.002	24.347	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	143	VAL	0	0.026	0.012	19.035	0.006	0.006	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.021	-0.012	20.231	0.005	0.005	0.000	0.000	0.000	0.000
102	A	145	SER	0	-0.047	-0.039	21.048	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.015	0.003	20.048	0.007	0.007	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.037	-0.018	15.239	0.010	0.010	0.000	0.000	0.000	0.000
105	A	148	VAL	0	0.035	0.028	16.483	0.005	0.005	0.000	0.000	0.000	0.000
106	A	149	ALA	0	-0.038	-0.020	17.442	0.002	0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.058	0.029	13.673	0.014	0.014	0.000	0.000	0.000	0.000
108	A	151	GLY	0	0.014	0.005	12.890	0.033	0.033	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.961	0.963	12.844	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	153	GLN	0	0.006	0.015	14.608	0.031	0.031	0.000	0.000	0.000	0.000
111	A	154	LEU	0	-0.019	-0.009	8.434	0.058	0.058	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.983	-0.981	9.752	0.150	0.150	0.000	0.000	0.000	0.000
113	A	156	ASP	-1	-0.821	-0.925	11.294	0.288	0.288	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.005	0.005	8.547	0.003	0.003	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.893	0.927	5.555	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	159	SER	0	0.005	0.006	8.784	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.901	0.943	11.958	-0.270	-0.270	0.000	0.000	0.000	0.000
118	A	161	ARG	1	0.838	0.912	4.750	-2.812	-2.764	-0.001	-0.008	-0.038	0.000
119	A	162	LEU	0	-0.065	-0.026	8.637	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.058	-0.020	11.785	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.006	0.018	14.060	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.087	-0.052	15.150	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	166	THR	0	0.016	0.015	11.969	0.015	0.015	0.000	0.000	0.000	0.000
124	A	167	PRO	0	-0.015	-0.009	14.760	0.001	0.001	0.000	0.000	0.000	0.000
125	A	168	TRP	0	-0.036	-0.040	14.004	0.091	0.091	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.751	-0.850	9.820	1.302	1.302	0.000	0.000	0.000	0.000
127	A	170	GLN	0	-0.030	-0.009	12.417	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.793	-0.911	14.307	0.371	0.371	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.042	-0.029	8.598	0.027	0.027	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.041	0.030	9.461	0.053	0.053	0.000	0.000	0.000	0.000
131	A	174	GLN	0	-0.008	-0.017	11.191	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	175	LEU	0	-0.036	-0.022	10.139	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	176	GLU	-1	-0.966	-0.969	7.224	0.583	0.583	0.000	0.000	0.000	0.000
134	A	177	ALA	0	-0.043	-0.011	9.484	-0.178	-0.178	0.000	0.000	0.000	0.000
135	A	178	TRP	0	-0.069	-0.047	12.217	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	179	VAL	0	-0.023	-0.005	8.501	0.026	0.026	0.000	0.000	0.000	0.000
137	A	180	GLY	0	-0.007	-0.005	11.654	0.020	0.020	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.958	0.959	14.061	0.086	0.086	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.861	-0.924	16.542	0.075	0.075	0.000	0.000	0.000	0.000
140	A	183	ARG	1	0.981	0.996	8.470	-0.384	-0.384	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.080	0.049	15.175	0.048	0.048	0.000	0.000	0.000	0.000
142	A	185	SER	0	-0.037	-0.019	17.636	0.020	0.020	0.000	0.000	0.000	0.000
143	A	186	TYR	0	-0.026	-0.009	8.226	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	187	GLU	-1	-0.901	-0.969	13.563	0.354	0.354	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.059	-0.030	14.728	0.026	0.026	0.000	0.000	0.000	0.000
146	A	189	ARG	1	0.945	0.977	14.928	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	190	GLU	-1	-0.786	-0.866	9.856	0.788	0.788	0.000	0.000	0.000	0.000
148	A	191	ARG	1	0.933	0.960	13.859	-0.259	-0.259	0.000	0.000	0.000	0.000
149	A	192	HIS	0	0.009	0.026	17.009	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	193	VAL	0	0.009	-0.003	14.087	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.001	-0.007	15.140	0.001	0.001	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.850	-0.924	16.675	0.216	0.216	0.000	0.000	0.000	0.000
153	A	196	ARG	1	0.899	0.963	19.546	-0.289	-0.289	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.042	-0.029	14.744	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	198	LEU	0	0.000	-0.007	19.168	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	199	MET	0	-0.002	-0.002	21.128	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	200	HIS	0	0.023	0.008	21.744	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.011	-0.008	20.137	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	202	GLU	-1	-0.968	-0.985	23.181	0.158	0.158	0.000	0.000	0.000	0.000
160	A	203	GLU	-1	-0.946	-0.970	26.412	0.158	0.158	0.000	0.000	0.000	0.000
161	A	204	MET	0	-0.080	-0.035	25.158	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	205	GLN	0	0.071	0.050	27.002	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.034	0.007	28.032	0.003	0.003	0.000	0.000	0.000	0.000
164	A	207	THR	0	-0.090	-0.063	25.931	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.038	-0.007	24.078	0.005	0.005	0.000	0.000	0.000	0.000
166	A	209	SER	0	-0.053	-0.050	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	210	THR	0	0.012	0.019	29.161	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.890	-0.942	32.104	0.104	0.104	0.000	0.000	0.000	0.000
169	A	212	GLU	-1	-0.877	-0.954	32.015	0.105	0.105	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.932	-0.957	32.827	0.104	0.104	0.000	0.000	0.000	0.000
171	A	214	LYS	1	0.923	0.960	25.914	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.024	-0.020	27.762	0.009	0.009	0.000	0.000	0.000	0.000
173	A	216	ALA	0	0.040	0.027	27.895	0.013	0.013	0.000	0.000	0.000	0.000
174	A	217	ALA	0	-0.021	-0.006	28.866	0.008	0.008	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.014	-0.013	22.838	0.011	0.011	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.049	0.028	24.132	0.019	0.019	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.009	0.001	25.197	0.013	0.013	0.000	0.000	0.000	0.000
178	A	221	ALA	0	-0.026	-0.007	23.666	0.005	0.005	0.000	0.000	0.000	0.000
179	A	222	ILE	0	0.025	0.010	19.462	0.016	0.016	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.025	0.012	21.405	0.015	0.015	0.000	0.000	0.000	0.000
181	A	224	LEU	0	-0.077	-0.043	23.545	0.001	0.001	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.010	-0.023	15.306	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	226	MET	0	0.014	0.005	15.311	0.024	0.024	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.952	0.990	19.837	-0.180	-0.180	0.000	0.000	0.000	0.000
185	A	228	HIS	0	-0.032	-0.015	19.255	0.005	0.005	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.031	-0.005	14.845	0.010	0.010	0.000	0.000	0.000	0.000
187	A	230	GLY	0	-0.051	-0.030	18.273	0.011	0.011	0.000	0.000	0.000	0.000
188	A	231	VAL	0	-0.064	-0.029	17.405	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	232	ARG	1	0.892	0.949	20.523	-0.195	-0.195	0.000	0.000	0.000	0.000
190	A	233	THR	0	0.054	0.029	23.644	0.003	0.003	0.000	0.000	0.000	0.000

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