FMO DATABASE

FMODB ID: KG9Z3

Calculation Name: 2VR9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VR9

Chain ID: C

ChEMBL ID:

UniProt ID: O44924

Base Structure: X-ray

Registration Date: 2023-09-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1837188.57895
FMO2-HF: Nuclear repulsion	1761104.608449
FMO2-HF: Total energy	-76083.970501
FMO2-MP2: Total energy	-76307.443397

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(C:52:GLN)

Summations of interaction energy for fragment #1(C:52:GLN)

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.
5.425	7.414	-0.016	-0.97	-1.003	0.001

Interaction energy analysis for fragmet #1(C:52:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.007

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	C	54	GLN	0	-0.008	0.051	3.829	1.214	3.203	-0.016	-0.970	-1.003	0.001
4	C	55	SER	0	0.042	0.000	6.402	-0.643	-0.643	0.000	0.000	0.000	0.000
5	C	56	PRO	0	-0.049	-0.003	10.154	0.139	0.139	0.000	0.000	0.000	0.000
6	C	57	ARG	1	0.991	1.001	11.964	0.217	0.217	0.000	0.000	0.000	0.000
7	C	58	ILE	0	-0.059	-0.035	14.093	-0.038	-0.038	0.000	0.000	0.000	0.000
8	C	59	ILE	0	-0.025	-0.010	14.349	0.055	0.055	0.000	0.000	0.000	0.000
9	C	60	GLU	-1	-0.900	-0.972	17.537	-0.192	-0.192	0.000	0.000	0.000	0.000
10	C	61	HIS	0	0.012	0.006	21.039	-0.028	-0.028	0.000	0.000	0.000	0.000
11	C	62	PRO	0	0.003	0.028	23.831	0.013	0.013	0.000	0.000	0.000	0.000
12	C	63	THR	0	0.006	-0.012	26.920	0.008	0.008	0.000	0.000	0.000	0.000
13	C	64	ASP	-1	-0.839	-0.901	30.067	-0.139	-0.139	0.000	0.000	0.000	0.000
14	C	65	LEU	0	-0.041	-0.019	33.622	0.004	0.004	0.000	0.000	0.000	0.000
15	C	66	VAL	0	0.011	0.008	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	67	VAL	0	-0.001	-0.005	37.662	0.001	0.001	0.000	0.000	0.000	0.000
17	C	68	LYS	1	0.969	1.008	40.756	0.088	0.088	0.000	0.000	0.000	0.000
18	C	69	LYS	1	1.021	0.985	43.336	0.097	0.097	0.000	0.000	0.000	0.000
19	C	70	ASN	0	-0.082	-0.049	43.550	0.000	0.000	0.000	0.000	0.000	0.000
20	C	71	GLU	-1	-0.865	-0.908	41.421	-0.108	-0.108	0.000	0.000	0.000	0.000
21	C	72	PRO	0	-0.027	-0.005	36.847	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	73	ALA	0	0.016	0.003	35.493	0.006	0.006	0.000	0.000	0.000	0.000
23	C	74	THR	0	-0.047	-0.030	29.211	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	75	LEU	0	0.024	0.038	29.042	0.010	0.010	0.000	0.000	0.000	0.000
25	C	76	ASN	0	0.020	0.001	24.413	-0.030	-0.030	0.000	0.000	0.000	0.000
26	C	77	CYS	0	0.019	0.000	21.425	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	78	LYS	1	0.924	1.000	17.860	0.252	0.252	0.000	0.000	0.000	0.000
28	C	79	VAL	0	0.028	0.006	14.559	0.018	0.018	0.000	0.000	0.000	0.000
29	C	80	GLU	-1	-0.877	-0.935	10.284	-0.400	-0.400	0.000	0.000	0.000	0.000
30	C	81	GLY	0	0.053	-0.014	9.327	0.058	0.058	0.000	0.000	0.000	0.000
31	C	82	LYS	1	0.800	0.876	5.201	1.922	1.922	0.000	0.000	0.000	0.000
32	C	83	PRO	0	0.002	-0.031	6.070	-0.787	-0.787	0.000	0.000	0.000	0.000
33	C	84	GLU	-1	-0.832	-0.891	8.149	-0.984	-0.984	0.000	0.000	0.000	0.000
34	C	85	PRO	0	-0.073	-0.016	11.643	-0.009	-0.009	0.000	0.000	0.000	0.000
35	C	86	THR	0	0.008	0.019	13.934	0.065	0.065	0.000	0.000	0.000	0.000
36	C	87	ILE	0	0.002	-0.020	17.082	0.011	0.011	0.000	0.000	0.000	0.000
37	C	88	GLU	-1	-0.937	-0.953	20.298	-0.418	-0.418	0.000	0.000	0.000	0.000
38	C	89	TRP	0	-0.033	-0.037	23.374	0.024	0.024	0.000	0.000	0.000	0.000
39	C	90	PHE	0	-0.003	0.004	24.650	0.001	0.001	0.000	0.000	0.000	0.000
40	C	91	LYS	1	0.884	0.947	29.502	0.177	0.177	0.000	0.000	0.000	0.000
41	C	92	ASP	-1	-0.852	-0.935	33.026	-0.161	-0.161	0.000	0.000	0.000	0.000
42	C	93	GLY	0	-0.045	-0.027	32.001	0.005	0.005	0.000	0.000	0.000	0.000
43	C	94	GLU	-1	-0.894	-0.932	31.882	-0.226	-0.226	0.000	0.000	0.000	0.000
44	C	95	PRO	0	-0.014	0.009	28.297	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	96	VAL	0	-0.016	-0.032	29.450	0.019	0.019	0.000	0.000	0.000	0.000
46	C	97	SER	0	-0.031	-0.019	29.529	-0.013	-0.013	0.000	0.000	0.000	0.000
47	C	98	THR	0	-0.017	-0.027	28.045	0.020	0.020	0.000	0.000	0.000	0.000
48	C	99	ASN	0	-0.015	-0.006	28.423	-0.016	-0.016	0.000	0.000	0.000	0.000
49	C	100	GLU	-1	-0.824	-0.894	31.303	-0.261	-0.261	0.000	0.000	0.000	0.000
50	C	101	LYS	1	0.866	0.913	31.308	0.255	0.255	0.000	0.000	0.000	0.000
51	C	102	LYS	1	0.906	0.990	33.987	0.247	0.247	0.000	0.000	0.000	0.000
52	C	103	SER	0	0.000	-0.038	33.430	-0.016	-0.016	0.000	0.000	0.000	0.000
53	C	104	HIS	0	-0.045	0.000	35.188	0.010	0.010	0.000	0.000	0.000	0.000
54	C	105	ARG	1	0.967	0.999	32.695	0.216	0.216	0.000	0.000	0.000	0.000
55	C	106	VAL	0	0.028	0.001	30.266	-0.017	-0.017	0.000	0.000	0.000	0.000
56	C	107	GLN	0	0.017	0.011	23.686	-0.026	-0.026	0.000	0.000	0.000	0.000
57	C	108	PHE	0	-0.027	-0.004	25.868	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	109	LYS	1	0.983	0.977	21.057	0.452	0.452	0.000	0.000	0.000	0.000
59	C	110	ASP	-1	-0.920	-0.963	20.323	-0.395	-0.395	0.000	0.000	0.000	0.000
60	C	111	GLY	0	0.032	-0.001	20.706	-0.016	-0.016	0.000	0.000	0.000	0.000
61	C	112	ALA	0	-0.012	0.023	22.341	0.019	0.019	0.000	0.000	0.000	0.000
62	C	113	LEU	0	-0.014	0.005	25.504	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	114	PHE	0	-0.006	-0.007	28.589	0.021	0.021	0.000	0.000	0.000	0.000
64	C	115	PHE	0	0.010	0.000	31.539	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	116	TYR	0	0.005	-0.006	35.210	0.012	0.012	0.000	0.000	0.000	0.000
66	C	117	ARG	1	0.905	0.939	37.315	0.139	0.139	0.000	0.000	0.000	0.000
67	C	118	THR	0	0.007	0.015	38.296	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	119	MET	0	-0.055	-0.027	39.914	0.014	0.014	0.000	0.000	0.000	0.000
69	C	120	GLN	0	0.043	0.016	42.054	-0.006	-0.006	0.000	0.000	0.000	0.000
70	C	121	GLY	0	-0.096	-0.061	44.802	0.008	0.008	0.000	0.000	0.000	0.000
71	C	122	LYS	1	0.982	0.976	47.232	0.086	0.086	0.000	0.000	0.000	0.000
72	C	123	LYS	1	0.952	0.988	45.397	0.126	0.126	0.000	0.000	0.000	0.000
73	C	124	GLU	-1	-0.859	-0.916	40.221	-0.167	-0.167	0.000	0.000	0.000	0.000
74	C	125	GLN	0	-0.022	-0.024	41.781	0.013	0.013	0.000	0.000	0.000	0.000
75	C	126	ASP	-1	-0.799	-0.910	37.531	-0.169	-0.169	0.000	0.000	0.000	0.000
76	C	127	GLY	0	0.011	0.014	37.533	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	128	GLY	0	0.002	-0.005	37.246	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	129	GLU	-1	-0.902	-0.949	33.501	-0.153	-0.153	0.000	0.000	0.000	0.000
79	C	130	TYR	0	-0.056	-0.046	30.154	-0.016	-0.016	0.000	0.000	0.000	0.000
80	C	131	TRP	0	-0.039	-0.020	25.628	0.019	0.019	0.000	0.000	0.000	0.000
81	C	133	VAL	0	-0.010	-0.009	20.107	0.008	0.008	0.000	0.000	0.000	0.000
82	C	134	ALA	0	0.037	0.030	16.068	-0.030	-0.030	0.000	0.000	0.000	0.000
83	C	135	LYS	1	0.957	0.958	15.218	0.630	0.630	0.000	0.000	0.000	0.000
84	C	136	ASN	0	0.046	0.046	9.706	-0.040	-0.040	0.000	0.000	0.000	0.000
85	C	137	ARG	1	0.961	0.980	5.602	3.730	3.730	0.000	0.000	0.000	0.000
86	C	138	VAL	0	-0.033	-0.010	6.589	0.004	0.004	0.000	0.000	0.000	0.000
87	C	139	GLY	0	0.022	0.014	9.939	0.271	0.271	0.000	0.000	0.000	0.000
88	C	140	GLN	0	-0.001	-0.026	13.237	-0.110	-0.110	0.000	0.000	0.000	0.000
89	C	141	ALA	0	-0.009	0.021	16.038	0.077	0.077	0.000	0.000	0.000	0.000
90	C	142	VAL	0	0.001	-0.002	17.867	-0.026	-0.026	0.000	0.000	0.000	0.000
91	C	143	SER	0	-0.005	0.008	21.381	0.017	0.017	0.000	0.000	0.000	0.000
92	C	144	ARG	1	0.928	0.954	23.049	0.168	0.168	0.000	0.000	0.000	0.000
93	C	145	HIS	1	0.868	0.936	26.355	0.194	0.194	0.000	0.000	0.000	0.000
94	C	146	ALA	0	0.032	0.037	29.438	0.011	0.011	0.000	0.000	0.000	0.000
95	C	147	SER	0	0.004	0.000	31.224	-0.005	-0.005	0.000	0.000	0.000	0.000
96	C	148	LEU	0	-0.009	0.001	34.501	0.004	0.004	0.000	0.000	0.000	0.000
97	C	149	GLN	0	0.011	-0.011	36.213	0.003	0.003	0.000	0.000	0.000	0.000
98	C	150	ILE	0	-0.022	-0.015	39.991	0.002	0.002	0.000	0.000	0.000	0.000
99	C	151	ALA	0	-0.007	-0.002	42.722	0.004	0.004	0.000	0.000	0.000	0.000
100	C	152	VAL	0	-0.077	-0.057	45.096	0.000	0.000	0.000	0.000	0.000	0.000
101	C	153	LEU	0	0.000	-0.022	48.682	0.001	0.001	0.000	0.000	0.000	0.000
102	C	154	ARG	1	0.902	0.954	51.734	0.075	0.075	0.000	0.000	0.000	0.000
103	C	155	ASP	-1	-0.952	-0.996	54.988	-0.064	-0.064	0.000	0.000	0.000	0.000
104	C	156	ASP	-1	-0.847	-0.873	58.108	-0.057	-0.057	0.000	0.000	0.000	0.000
105	C	157	PHE	0	-0.020	-0.037	59.916	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	158	ARG	1	0.884	0.963	60.059	0.048	0.048	0.000	0.000	0.000	0.000
107	C	159	VAL	0	0.031	-0.004	62.243	0.001	0.001	0.000	0.000	0.000	0.000
108	C	160	GLU	-1	-0.844	-0.904	64.641	-0.045	-0.045	0.000	0.000	0.000	0.000
109	C	161	PRO	0	0.035	0.039	66.687	0.001	0.001	0.000	0.000	0.000	0.000
110	C	162	LYS	1	0.895	0.934	69.578	0.039	0.039	0.000	0.000	0.000	0.000
111	C	163	ASP	-1	-0.835	-0.908	73.246	-0.031	-0.031	0.000	0.000	0.000	0.000
112	C	164	THR	0	-0.030	-0.015	75.078	0.000	0.000	0.000	0.000	0.000	0.000
113	C	165	ARG	1	0.917	0.961	77.443	0.027	0.027	0.000	0.000	0.000	0.000
114	C	166	VAL	0	0.009	0.016	78.150	0.000	0.000	0.000	0.000	0.000	0.000
115	C	167	ALA	0	0.038	0.032	81.131	0.000	0.000	0.000	0.000	0.000	0.000
116	C	168	LYS	1	0.902	0.922	80.969	0.020	0.020	0.000	0.000	0.000	0.000
117	C	169	GLY	0	-0.109	-0.064	80.395	0.000	0.000	0.000	0.000	0.000	0.000
118	C	170	GLU	-1	-0.876	-0.921	79.536	-0.023	-0.023	0.000	0.000	0.000	0.000
119	C	171	THR	0	-0.029	-0.020	73.996	0.000	0.000	0.000	0.000	0.000	0.000
120	C	172	ALA	0	-0.012	0.003	74.763	0.000	0.000	0.000	0.000	0.000	0.000
121	C	173	LEU	0	-0.011	-0.027	68.510	0.000	0.000	0.000	0.000	0.000	0.000
122	C	174	LEU	0	-0.013	0.012	69.249	0.000	0.000	0.000	0.000	0.000	0.000
123	C	175	GLU	-1	-0.897	-0.981	67.427	-0.039	-0.039	0.000	0.000	0.000	0.000
124	C	176	CYS	0	-0.065	-0.029	62.417	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	177	GLY	0	-0.028	-0.007	61.419	0.000	0.000	0.000	0.000	0.000	0.000
126	C	178	PRO	0	0.022	0.010	57.098	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	179	PRO	0	-0.009	0.016	56.510	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	180	LYS	1	0.963	0.958	52.769	0.065	0.065	0.000	0.000	0.000	0.000
129	C	181	GLY	0	0.002	-0.015	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	182	ILE	0	0.006	0.006	43.752	0.002	0.002	0.000	0.000	0.000	0.000
131	C	183	PRO	0	0.025	-0.028	43.918	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	184	GLU	-1	-0.904	-0.922	46.227	-0.063	-0.063	0.000	0.000	0.000	0.000
133	C	185	PRO	0	-0.092	-0.022	49.226	0.000	0.000	0.000	0.000	0.000	0.000
134	C	186	THR	0	0.008	0.007	51.676	0.002	0.002	0.000	0.000	0.000	0.000
135	C	187	LEU	0	-0.004	-0.011	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	188	ILE	0	-0.016	0.011	57.481	0.002	0.002	0.000	0.000	0.000	0.000
137	C	189	TRP	0	0.015	-0.004	59.827	0.000	0.000	0.000	0.000	0.000	0.000
138	C	190	ILE	0	-0.005	-0.004	62.631	0.001	0.001	0.000	0.000	0.000	0.000
139	C	191	LYS	1	0.892	0.957	65.837	0.026	0.026	0.000	0.000	0.000	0.000
140	C	192	ASP	-1	-0.843	-0.935	69.561	-0.029	-0.029	0.000	0.000	0.000	0.000
141	C	193	GLY	0	-0.047	-0.026	67.791	0.001	0.001	0.000	0.000	0.000	0.000
142	C	194	VAL	0	-0.010	-0.005	66.757	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	195	PRO	0	-0.041	-0.021	62.160	0.000	0.000	0.000	0.000	0.000	0.000
144	C	196	LEU	0	-0.012	-0.005	64.281	0.001	0.001	0.000	0.000	0.000	0.000
145	C	197	ASP	-1	-0.901	-0.939	59.974	-0.035	-0.035	0.000	0.000	0.000	0.000
146	C	198	ASP	-1	-0.923	-0.952	62.333	-0.028	-0.028	0.000	0.000	0.000	0.000
147	C	199	LEU	0	-0.025	-0.017	59.131	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	200	LYS	1	0.883	0.932	57.066	0.036	0.036	0.000	0.000	0.000	0.000
149	C	208	SER	0	-0.001	-0.016	66.390	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	209	ARG	1	0.813	0.901	68.432	0.023	0.023	0.000	0.000	0.000	0.000
151	C	210	VAL	0	0.037	0.019	68.088	0.000	0.000	0.000	0.000	0.000	0.000
152	C	211	ARG	1	0.930	0.968	63.889	0.028	0.028	0.000	0.000	0.000	0.000
153	C	212	ILE	0	0.038	0.023	60.256	0.000	0.000	0.000	0.000	0.000	0.000
154	C	213	VAL	0	-0.051	-0.044	62.729	0.001	0.001	0.000	0.000	0.000	0.000
155	C	214	ASP	-1	-0.929	-0.971	61.642	-0.040	-0.040	0.000	0.000	0.000	0.000
156	C	215	GLY	0	-0.047	-0.016	58.627	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	216	GLY	0	0.050	0.018	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	217	ASN	0	0.033	0.035	61.272	0.000	0.000	0.000	0.000	0.000	0.000
159	C	218	LEU	0	0.005	0.025	64.908	0.001	0.001	0.000	0.000	0.000	0.000
160	C	219	LEU	0	0.003	-0.003	66.975	0.000	0.000	0.000	0.000	0.000	0.000
161	C	220	ILE	0	0.019	0.012	69.391	0.000	0.000	0.000	0.000	0.000	0.000
162	C	221	SER	0	0.031	0.011	72.282	0.000	0.000	0.000	0.000	0.000	0.000
163	C	222	ASN	0	0.039	0.021	74.087	0.000	0.000	0.000	0.000	0.000	0.000
164	C	223	VAL	0	0.074	0.042	76.469	0.000	0.000	0.000	0.000	0.000	0.000
165	C	224	GLU	-1	-0.979	-0.969	77.314	-0.019	-0.019	0.000	0.000	0.000	0.000
166	C	225	PRO	0	0.048	0.008	79.630	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	226	ILE	0	0.045	0.028	76.109	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	227	ASP	-1	-0.784	-0.891	75.268	-0.025	-0.025	0.000	0.000	0.000	0.000
169	C	228	GLU	-1	-0.825	-0.908	75.615	-0.025	-0.025	0.000	0.000	0.000	0.000
170	C	229	GLY	0	0.007	0.001	75.257	0.000	0.000	0.000	0.000	0.000	0.000
171	C	230	ASN	0	-0.064	-0.025	73.053	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	231	TYR	0	-0.034	-0.040	69.201	0.000	0.000	0.000	0.000	0.000	0.000
173	C	232	LYS	1	0.906	0.971	64.919	0.040	0.040	0.000	0.000	0.000	0.000
174	C	234	ILE	0	0.020	0.002	58.293	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	235	ALA	0	0.023	0.008	56.059	0.000	0.000	0.000	0.000	0.000	0.000
176	C	236	GLN	0	-0.052	-0.036	53.307	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	237	ASN	0	0.058	0.032	48.384	0.001	0.001	0.000	0.000	0.000	0.000
178	C	238	LEU	0	0.029	0.001	43.428	0.000	0.000	0.000	0.000	0.000	0.000
179	C	239	VAL	0	-0.088	-0.011	47.535	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	240	GLY	0	-0.009	0.001	49.522	0.000	0.000	0.000	0.000	0.000	0.000
181	C	241	THR	0	0.022	0.002	52.643	0.001	0.001	0.000	0.000	0.000	0.000
182	C	242	ARG	1	0.882	0.941	54.640	0.064	0.064	0.000	0.000	0.000	0.000
183	C	243	GLU	-1	-0.901	-0.956	58.746	-0.045	-0.045	0.000	0.000	0.000	0.000
184	C	244	SER	0	0.039	0.055	62.294	0.000	0.000	0.000	0.000	0.000	0.000
185	C	245	SER	0	-0.040	-0.030	65.095	0.001	0.001	0.000	0.000	0.000	0.000
186	C	246	TYR	0	-0.024	-0.038	68.598	0.000	0.000	0.000	0.000	0.000	0.000
187	C	247	ALA	0	-0.011	0.013	70.864	0.000	0.000	0.000	0.000	0.000	0.000
188	C	248	LYS	1	0.820	0.898	73.092	0.027	0.027	0.000	0.000	0.000	0.000
189	C	249	LEU	0	-0.005	0.001	74.364	0.000	0.000	0.000	0.000	0.000	0.000
190	C	250	ILE	0	-0.087	-0.053	76.854	0.001	0.001	0.000	0.000	0.000	0.000
191	C	251	VAL	0	0.013	0.016	79.763	0.000	0.000	0.000	0.000	0.000	0.000
192	C	252	GLN	0	-0.047	-0.025	82.126	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:52:GLN)