FMO DATABASE

FMODB ID: R8L58

Calculation Name: 2FM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FM9

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL52

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2187955.055962
FMO2-HF: Nuclear repulsion	2109730.82155
FMO2-HF: Total energy	-78224.234411
FMO2-MP2: Total energy	-78449.020537

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:49:PRO)

Summations of interaction energy for fragment #1(A:49:PRO)

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.
-0.285	2.9	0.092	-1.258	-2.019	0.001

Interaction energy analysis for fragmet #1(A:49:PRO)

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 : -0.009

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	51	LEU	0	0.034	0.000	3.730	-0.495	1.756	-0.043	-1.050	-1.158	0.002
4	A	52	GLU	-1	-0.941	-0.973	6.537	-0.731	-0.731	0.000	0.000	0.000	0.000
5	A	53	ASP	-1	-0.918	-0.939	4.519	0.896	1.071	-0.001	-0.016	-0.157	0.000
6	A	54	PHE	0	-0.082	-0.043	2.988	-0.561	0.198	0.136	-0.192	-0.704	-0.001
7	A	55	PRO	0	0.052	0.020	8.139	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	56	ALA	0	-0.019	-0.014	11.848	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	57	LEU	0	0.045	0.027	6.931	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	58	ILE	0	0.045	0.028	10.615	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	59	LYS	1	0.903	0.939	11.995	0.170	0.170	0.000	0.000	0.000	0.000
12	A	60	GLN	0	-0.011	-0.004	13.675	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	61	ALA	0	0.058	0.033	12.389	0.015	0.015	0.000	0.000	0.000	0.000
14	A	62	SER	0	-0.052	-0.043	14.519	0.022	0.022	0.000	0.000	0.000	0.000
15	A	63	LEU	0	-0.029	-0.021	17.197	0.027	0.027	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.915	-0.935	16.947	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	65	ALA	0	-0.068	-0.040	18.115	0.018	0.018	0.000	0.000	0.000	0.000
18	A	66	LEU	0	-0.002	0.003	19.922	0.020	0.020	0.000	0.000	0.000	0.000
19	A	67	PHE	0	0.068	0.014	22.652	0.017	0.017	0.000	0.000	0.000	0.000
20	A	68	LYS	1	0.947	0.981	21.085	0.284	0.284	0.000	0.000	0.000	0.000
21	A	69	CYS	0	-0.120	-0.025	24.359	0.011	0.011	0.000	0.000	0.000	0.000
22	A	70	GLY	0	0.038	0.019	26.750	0.014	0.014	0.000	0.000	0.000	0.000
23	A	71	LYS	1	0.854	0.914	29.284	0.094	0.094	0.000	0.000	0.000	0.000
24	A	72	ASP	-1	-0.829	-0.925	30.189	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	73	ALA	0	0.003	0.000	24.655	0.002	0.002	0.000	0.000	0.000	0.000
26	A	74	GLU	-1	-0.879	-0.932	26.305	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	75	ALA	0	0.051	0.036	27.510	0.004	0.004	0.000	0.000	0.000	0.000
28	A	76	LEU	0	-0.047	-0.022	26.853	0.006	0.006	0.000	0.000	0.000	0.000
29	A	77	LYS	1	0.962	0.980	20.361	0.202	0.202	0.000	0.000	0.000	0.000
30	A	78	GLU	-1	-0.925	-0.953	25.656	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	79	VAL	0	-0.027	-0.010	28.704	0.007	0.007	0.000	0.000	0.000	0.000
32	A	80	PHE	0	-0.024	-0.020	22.432	0.005	0.005	0.000	0.000	0.000	0.000
33	A	81	THR	0	-0.104	-0.074	23.730	0.008	0.008	0.000	0.000	0.000	0.000
34	A	82	ASN	0	0.020	0.014	26.339	0.006	0.006	0.000	0.000	0.000	0.000
35	A	83	SER	0	-0.040	-0.002	29.196	0.009	0.009	0.000	0.000	0.000	0.000
36	A	84	ASN	0	0.002	-0.018	29.077	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	85	ASN	0	-0.032	-0.011	31.132	0.005	0.005	0.000	0.000	0.000	0.000
38	A	86	VAL	0	0.043	0.012	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	87	ALA	0	0.033	0.023	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	88	GLY	0	0.081	0.026	28.706	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	89	LYS	1	0.892	0.950	25.062	0.079	0.079	0.000	0.000	0.000	0.000
42	A	90	LYS	1	0.946	0.972	22.729	0.056	0.056	0.000	0.000	0.000	0.000
43	A	91	ALA	0	0.017	0.007	24.502	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	92	ILE	0	0.027	0.018	24.385	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	93	MET	0	-0.015	0.001	20.571	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	94	GLU	-1	-0.916	-0.948	20.947	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	95	PHE	0	0.013	0.011	22.452	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	96	ALA	0	0.016	0.002	20.491	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	97	GLY	0	0.000	0.003	18.178	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	98	LEU	0	0.013	0.003	19.019	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	99	PHE	0	-0.009	-0.005	21.483	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.936	0.973	11.431	0.628	0.628	0.000	0.000	0.000	0.000
53	A	101	SER	0	-0.013	-0.012	18.108	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	102	ALA	0	0.059	0.028	19.005	0.002	0.002	0.000	0.000	0.000	0.000
55	A	103	LEU	0	-0.051	-0.022	19.518	0.006	0.006	0.000	0.000	0.000	0.000
56	A	104	ASN	0	-0.045	-0.023	15.013	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	105	ALA	0	0.003	0.005	18.862	0.008	0.008	0.000	0.000	0.000	0.000
58	A	106	THR	0	-0.042	-0.032	21.637	0.017	0.017	0.000	0.000	0.000	0.000
59	A	107	SER	0	-0.098	-0.041	20.514	0.011	0.011	0.000	0.000	0.000	0.000
60	A	108	ASP	-1	-0.868	-0.916	22.827	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	109	SER	0	-0.022	-0.016	25.212	0.017	0.017	0.000	0.000	0.000	0.000
62	A	110	PRO	0	0.041	0.004	28.195	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	111	GLU	-1	-0.882	-0.942	30.284	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	112	ALA	0	0.055	0.029	28.449	0.003	0.003	0.000	0.000	0.000	0.000
65	A	113	LYS	1	0.978	0.994	23.186	0.220	0.220	0.000	0.000	0.000	0.000
66	A	114	THR	0	-0.049	-0.030	28.147	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	115	LEU	0	-0.024	-0.006	31.339	0.001	0.001	0.000	0.000	0.000	0.000
68	A	116	LEU	0	0.025	0.012	23.719	0.004	0.004	0.000	0.000	0.000	0.000
69	A	117	MET	0	-0.031	-0.021	24.295	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	118	LYS	1	0.956	0.989	28.895	0.089	0.089	0.000	0.000	0.000	0.000
71	A	119	VAL	0	0.012	0.009	29.460	0.005	0.005	0.000	0.000	0.000	0.000
72	A	120	GLY	0	0.048	0.003	27.668	0.002	0.002	0.000	0.000	0.000	0.000
73	A	121	ALA	0	-0.012	0.005	28.437	0.003	0.003	0.000	0.000	0.000	0.000
74	A	122	GLU	-1	-0.960	-0.979	31.251	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	123	TYR	0	0.017	0.018	27.696	0.004	0.004	0.000	0.000	0.000	0.000
76	A	124	THR	0	0.010	-0.021	27.227	0.006	0.006	0.000	0.000	0.000	0.000
77	A	125	ALA	0	-0.020	-0.006	30.190	0.004	0.004	0.000	0.000	0.000	0.000
78	A	126	GLN	0	-0.065	-0.038	33.611	0.009	0.009	0.000	0.000	0.000	0.000
79	A	127	ILE	0	0.009	0.005	27.974	0.004	0.004	0.000	0.000	0.000	0.000
80	A	128	ILE	0	-0.019	-0.003	31.357	0.005	0.005	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.923	0.956	34.069	0.067	0.067	0.000	0.000	0.000	0.000
82	A	130	ASP	-1	-0.778	-0.835	34.773	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	131	GLY	0	-0.027	-0.019	34.751	0.005	0.005	0.000	0.000	0.000	0.000
84	A	132	LEU	0	-0.045	-0.019	28.882	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	133	LYS	1	0.950	0.987	33.413	0.055	0.055	0.000	0.000	0.000	0.000
86	A	134	GLU	-1	-0.903	-0.953	35.463	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	135	LYS	1	0.908	0.959	36.977	0.035	0.035	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.056	-0.059	34.383	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	137	ALA	0	0.025	0.004	36.316	0.003	0.003	0.000	0.000	0.000	0.000
90	A	138	PHE	0	-0.030	-0.011	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.005	-0.016	30.821	0.002	0.002	0.000	0.000	0.000	0.000
92	A	140	PRO	0	-0.017	-0.013	31.854	0.003	0.003	0.000	0.000	0.000	0.000
93	A	141	TRP	0	0.057	0.028	33.606	0.004	0.004	0.000	0.000	0.000	0.000
94	A	142	LEU	0	-0.041	-0.005	27.700	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	143	PRO	0	0.027	0.033	28.379	0.004	0.004	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.896	-0.957	29.818	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	145	THR	0	-0.019	-0.009	31.082	0.006	0.006	0.000	0.000	0.000	0.000
98	A	146	LYS	1	0.939	0.937	23.818	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	147	LYS	1	0.962	0.993	29.495	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	148	ALA	0	-0.007	-0.016	32.451	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	149	GLU	-1	-0.827	-0.905	25.191	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	150	ALA	0	0.031	0.018	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	151	LYS	1	0.892	0.941	30.206	0.006	0.006	0.000	0.000	0.000	0.000
104	A	152	LEU	0	0.033	0.025	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	153	GLU	-1	-0.878	-0.932	25.008	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	154	ASN	0	-0.120	-0.063	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	155	LEU	0	0.055	0.036	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	156	GLU	-1	-0.813	-0.912	28.110	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	157	LYS	1	0.907	0.948	27.259	0.013	0.013	0.000	0.000	0.000	0.000
110	A	158	GLN	0	-0.018	-0.022	31.349	0.003	0.003	0.000	0.000	0.000	0.000
111	A	159	LEU	0	0.027	0.017	33.864	0.000	0.000	0.000	0.000	0.000	0.000
112	A	160	LEU	0	-0.023	-0.012	29.051	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	161	ASP	-1	-0.959	-0.989	33.002	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.027	0.016	35.265	0.001	0.001	0.000	0.000	0.000	0.000
115	A	163	ILE	0	0.003	-0.004	34.610	0.000	0.000	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.904	0.953	29.625	0.051	0.051	0.000	0.000	0.000	0.000
117	A	165	ASN	0	-0.063	-0.024	36.273	0.001	0.001	0.000	0.000	0.000	0.000
118	A	166	ASN	0	-0.079	-0.032	39.648	0.005	0.005	0.000	0.000	0.000	0.000
119	A	167	THR	0	0.024	-0.021	40.760	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	168	GLY	0	0.003	0.004	43.141	0.003	0.003	0.000	0.000	0.000	0.000
121	A	169	GLY	0	-0.011	-0.022	45.782	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	GLU	-1	-0.830	-0.923	46.523	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	171	LEU	0	0.011	0.022	39.706	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	SER	0	-0.002	0.002	43.237	0.000	0.000	0.000	0.000	0.000	0.000
125	A	173	LYS	1	0.916	0.978	45.244	0.022	0.022	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.018	-0.010	42.736	0.001	0.001	0.000	0.000	0.000	0.000
127	A	175	SER	0	-0.026	-0.018	40.415	0.000	0.000	0.000	0.000	0.000	0.000
128	A	176	THR	0	0.047	0.010	41.741	0.000	0.000	0.000	0.000	0.000	0.000
129	A	177	ASN	0	-0.010	-0.006	44.435	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	LEU	0	0.006	0.028	36.694	0.001	0.001	0.000	0.000	0.000	0.000
131	A	179	VAL	0	0.022	-0.003	40.026	0.000	0.000	0.000	0.000	0.000	0.000
132	A	180	MET	0	-0.017	-0.014	41.424	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	GLN	0	-0.041	-0.026	43.209	0.001	0.001	0.000	0.000	0.000	0.000
134	A	182	GLU	-1	-0.903	-0.951	37.839	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	183	VAL	0	-0.012	-0.003	36.709	0.000	0.000	0.000	0.000	0.000	0.000
136	A	184	MET	0	-0.020	0.003	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	185	PRO	0	-0.022	-0.010	40.902	0.001	0.001	0.000	0.000	0.000	0.000
138	A	186	TYR	0	-0.035	0.009	32.402	0.004	0.004	0.000	0.000	0.000	0.000
139	A	187	ILE	0	0.042	0.016	38.038	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	ALA	0	-0.020	-0.022	39.284	0.001	0.001	0.000	0.000	0.000	0.000
141	A	189	SER	0	-0.020	-0.044	38.528	0.002	0.002	0.000	0.000	0.000	0.000
142	A	190	CYS	0	-0.081	-0.014	36.038	0.001	0.001	0.000	0.000	0.000	0.000
143	A	191	ILE	0	0.000	-0.006	38.320	0.000	0.000	0.000	0.000	0.000	0.000
144	A	192	GLU	-1	-0.890	-0.950	41.578	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	193	HIS	0	-0.025	-0.010	36.899	0.004	0.004	0.000	0.000	0.000	0.000
146	A	194	ASN	0	-0.099	-0.034	38.772	0.000	0.000	0.000	0.000	0.000	0.000
147	A	195	PHE	0	0.006	-0.007	41.537	0.001	0.001	0.000	0.000	0.000	0.000
148	A	196	GLY	0	0.006	0.020	44.213	0.001	0.001	0.000	0.000	0.000	0.000
149	A	197	CYS	0	-0.098	-0.035	45.838	0.001	0.001	0.000	0.000	0.000	0.000
150	A	198	THR	0	0.032	0.007	46.731	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	199	LEU	0	-0.051	-0.030	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	200	ASP	-1	-0.795	-0.840	48.653	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	201	PRO	0	0.023	-0.018	51.108	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	202	LEU	0	-0.009	0.019	52.557	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	203	THR	0	-0.010	-0.063	47.085	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.987	0.997	45.942	0.015	0.015	0.000	0.000	0.000	0.000
157	A	205	SER	0	-0.009	0.010	48.334	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	206	ASN	0	0.020	-0.008	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	207	LEU	0	-0.016	-0.010	42.933	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	208	THR	0	0.006	-0.024	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	209	HIS	0	-0.004	0.014	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	LEU	0	-0.057	-0.015	41.596	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	211	VAL	0	0.007	-0.013	39.965	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	212	ASP	-1	-0.859	-0.930	41.774	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	213	LYS	1	0.928	0.975	43.633	0.043	0.043	0.000	0.000	0.000	0.000
166	A	214	ALA	0	-0.051	-0.033	39.734	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.041	0.010	38.747	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	216	ALA	0	0.044	0.022	39.670	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	217	LYS	1	0.917	0.959	40.431	0.052	0.052	0.000	0.000	0.000	0.000
170	A	218	ALA	0	-0.002	0.003	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	219	VAL	0	0.023	0.010	36.885	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.931	-0.955	38.657	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.045	-0.026	36.503	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	222	LEU	0	-0.025	-0.029	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	223	ASP	-1	-0.769	-0.853	35.691	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	224	MET	0	-0.032	-0.025	38.686	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	CYS	0	-0.060	-0.032	32.721	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	226	HIS	0	0.020	-0.007	34.518	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	227	GLN	0	-0.071	-0.023	35.519	0.001	0.001	0.000	0.000	0.000	0.000
180	A	228	LYS	1	0.862	0.959	34.287	0.074	0.074	0.000	0.000	0.000	0.000
181	A	243	HIS	0	0.007	0.001	25.489	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	244	LEU	0	-0.006	-0.007	21.007	0.011	0.011	0.000	0.000	0.000	0.000
183	A	245	GLU	-1	-0.842	-0.920	25.080	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	246	MET	0	0.027	0.011	26.817	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	247	GLN	0	-0.032	-0.017	23.745	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	248	THR	0	-0.037	-0.013	22.216	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	249	LEU	0	0.017	0.006	25.111	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	250	ILE	0	-0.015	0.006	28.115	0.002	0.002	0.000	0.000	0.000	0.000
189	A	251	PRO	0	0.050	0.025	25.499	0.003	0.003	0.000	0.000	0.000	0.000
190	A	252	LEU	0	-0.032	-0.003	24.547	0.002	0.002	0.000	0.000	0.000	0.000
191	A	253	LEU	0	0.005	-0.012	28.433	0.004	0.004	0.000	0.000	0.000	0.000
192	A	254	LEU	0	0.000	0.011	31.426	0.004	0.004	0.000	0.000	0.000	0.000
193	A	255	ARG	1	0.781	0.868	26.476	0.080	0.080	0.000	0.000	0.000	0.000
194	A	256	ASN	0	-0.005	-0.025	31.407	0.000	0.000	0.000	0.000	0.000	0.000
195	A	257	VAL	0	0.001	0.007	33.109	0.003	0.003	0.000	0.000	0.000	0.000
196	A	258	PHE	0	0.014	0.003	32.462	0.003	0.003	0.000	0.000	0.000	0.000
197	A	259	ALA	0	-0.043	-0.015	33.389	0.003	0.003	0.000	0.000	0.000	0.000
198	A	260	GLN	0	-0.049	-0.021	35.457	0.004	0.004	0.000	0.000	0.000	0.000
199	A	261	ILE	0	-0.043	-0.007	38.568	0.004	0.004	0.000	0.000	0.000	0.000
200	A	262	PRO	0	-0.049	-0.011	39.710	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	263	ALA	0	-0.002	-0.001	39.122	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:49:PRO)