FMO DATABASE

FMODB ID: G6681

Calculation Name: 4O3X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O3X

Chain ID: B

ChEMBL ID:

UniProt ID: G0T4F6

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3049141.378226
FMO2-HF: Nuclear repulsion	2957019.755248
FMO2-HF: Total energy	-92121.622978
FMO2-MP2: Total energy	-92395.411385

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(B:45:PRO)

Summations of interaction energy for fragment #1(B:45: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.
-0.341	1.845	-0.015	-0.902	-1.268	0.005

Interaction energy analysis for fragmet #1(B:45:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.012

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	B	47	LEU	0	0.000	0.005	3.818	-1.184	0.876	-0.015	-0.886	-1.159	0.005
4	B	48	GLY	0	0.012	0.003	5.781	0.579	0.579	0.000	0.000	0.000	0.000
5	B	49	TYR	0	-0.017	-0.011	6.554	-0.089	-0.089	0.000	0.000	0.000	0.000
6	B	50	VAL	0	0.000	-0.007	11.206	0.019	0.019	0.000	0.000	0.000	0.000
7	B	51	VAL	0	0.002	0.012	14.746	0.025	0.025	0.000	0.000	0.000	0.000
8	B	52	LYS	1	0.983	0.997	17.567	0.097	0.097	0.000	0.000	0.000	0.000
9	B	53	VAL	0	-0.024	-0.014	21.031	0.017	0.017	0.000	0.000	0.000	0.000
10	B	54	PRO	0	-0.050	-0.017	23.214	0.003	0.003	0.000	0.000	0.000	0.000
11	B	55	VAL	0	0.027	0.007	25.784	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	56	SER	0	-0.023	-0.002	29.215	0.004	0.004	0.000	0.000	0.000	0.000
13	B	57	SER	0	-0.039	-0.042	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	58	PHE	0	0.033	-0.007	35.167	0.002	0.002	0.000	0.000	0.000	0.000
15	B	59	GLU	-1	-0.910	-0.959	37.015	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	60	ASN	0	0.018	0.019	32.294	0.007	0.007	0.000	0.000	0.000	0.000
17	B	61	LYS	1	0.904	0.973	33.296	0.006	0.006	0.000	0.000	0.000	0.000
18	B	62	LYS	1	0.910	0.967	29.104	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	63	VAL	0	0.002	0.021	26.273	0.004	0.004	0.000	0.000	0.000	0.000
20	B	64	ASP	-1	-0.829	-0.924	24.508	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	65	ILE	0	-0.041	-0.028	19.147	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	66	SER	0	-0.064	-0.038	19.460	0.019	0.019	0.000	0.000	0.000	0.000
23	B	67	ASP	-1	-0.882	-0.934	16.838	-0.065	-0.065	0.000	0.000	0.000	0.000
24	B	68	ILE	0	-0.049	-0.027	12.029	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	69	GLU	-1	-0.846	-0.886	12.489	-0.267	-0.267	0.000	0.000	0.000	0.000
26	B	70	VAL	0	-0.005	-0.015	6.215	-0.076	-0.076	0.000	0.000	0.000	0.000
27	B	71	ILE	0	-0.030	-0.008	8.915	0.063	0.063	0.000	0.000	0.000	0.000
28	B	72	THR	0	0.004	-0.015	6.762	-0.403	-0.403	0.000	0.000	0.000	0.000
29	B	73	ASN	0	0.014	-0.012	8.015	-0.187	-0.187	0.000	0.000	0.000	0.000
30	B	74	GLY	0	0.060	0.022	9.391	0.028	0.028	0.000	0.000	0.000	0.000
31	B	75	ASN	0	0.028	0.019	10.134	0.092	0.092	0.000	0.000	0.000	0.000
32	B	76	LEU	0	-0.014	-0.008	13.203	0.016	0.016	0.000	0.000	0.000	0.000
33	B	77	ASP	-1	-0.912	-0.958	15.759	-0.298	-0.298	0.000	0.000	0.000	0.000
34	B	78	ASP	-1	-0.862	-0.896	15.494	-0.451	-0.451	0.000	0.000	0.000	0.000
35	B	79	VAL	0	-0.069	-0.039	16.422	-0.053	-0.053	0.000	0.000	0.000	0.000
36	B	80	PRO	0	0.013	-0.006	15.077	0.021	0.021	0.000	0.000	0.000	0.000
37	B	81	TYR	0	-0.002	-0.022	16.889	0.041	0.041	0.000	0.000	0.000	0.000
38	B	82	LYS	1	1.004	1.015	20.449	0.264	0.264	0.000	0.000	0.000	0.000
39	B	83	ALA	0	-0.021	0.018	22.241	0.024	0.024	0.000	0.000	0.000	0.000
40	B	84	ASN	0	0.005	0.003	23.153	0.005	0.005	0.000	0.000	0.000	0.000
41	B	85	SER	0	-0.059	-0.071	25.310	0.018	0.018	0.000	0.000	0.000	0.000
42	B	86	SER	0	0.005	0.004	27.124	0.009	0.009	0.000	0.000	0.000	0.000
43	B	87	LYS	1	0.875	0.955	26.817	0.144	0.144	0.000	0.000	0.000	0.000
44	B	88	TYR	0	-0.070	-0.029	25.862	0.000	0.000	0.000	0.000	0.000	0.000
45	B	89	ASN	0	-0.010	-0.005	31.828	0.000	0.000	0.000	0.000	0.000	0.000
46	B	90	TYR	0	-0.006	0.002	32.196	0.000	0.000	0.000	0.000	0.000	0.000
47	B	91	PRO	0	-0.044	-0.026	29.079	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	92	ASP	-1	-0.894	-0.921	28.496	-0.140	-0.140	0.000	0.000	0.000	0.000
49	B	93	ILE	0	-0.035	-0.031	22.682	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	94	LYS	1	0.865	0.954	21.669	0.184	0.184	0.000	0.000	0.000	0.000
51	B	95	THR	0	0.018	-0.010	23.271	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	96	LYS	1	0.903	0.959	18.738	0.302	0.302	0.000	0.000	0.000	0.000
53	B	97	ASP	-1	-0.808	-0.883	20.924	-0.169	-0.169	0.000	0.000	0.000	0.000
54	B	98	SER	0	-0.043	-0.026	20.956	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	99	SER	0	-0.037	-0.035	22.436	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	100	LEU	0	-0.067	-0.029	17.414	0.002	0.002	0.000	0.000	0.000	0.000
57	B	101	GLN	0	-0.045	-0.049	17.040	0.005	0.005	0.000	0.000	0.000	0.000
58	B	102	TYR	0	-0.004	-0.006	12.127	-0.031	-0.031	0.000	0.000	0.000	0.000
59	B	103	VAL	0	-0.028	-0.008	11.210	-0.129	-0.129	0.000	0.000	0.000	0.000
60	B	104	ARG	1	0.886	0.939	13.303	0.377	0.377	0.000	0.000	0.000	0.000
61	B	105	SER	0	0.016	0.013	14.366	-0.054	-0.054	0.000	0.000	0.000	0.000
62	B	106	GLY	0	-0.035	-0.009	16.589	0.021	0.021	0.000	0.000	0.000	0.000
63	B	107	TYR	0	-0.016	-0.004	19.443	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	108	VAL	0	-0.006	-0.010	20.615	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	109	ILE	0	-0.003	-0.004	23.357	0.004	0.004	0.000	0.000	0.000	0.000
66	B	110	ASP	-1	-0.771	-0.891	26.576	-0.100	-0.100	0.000	0.000	0.000	0.000
67	B	111	GLY	0	-0.013	-0.022	30.188	0.006	0.006	0.000	0.000	0.000	0.000
68	B	112	GLU	-1	-0.956	-0.974	31.817	-0.072	-0.072	0.000	0.000	0.000	0.000
69	B	113	HIS	0	-0.093	-0.054	31.493	0.005	0.005	0.000	0.000	0.000	0.000
70	B	114	SER	0	0.024	0.012	34.189	0.007	0.007	0.000	0.000	0.000	0.000
71	B	115	GLY	0	0.005	-0.009	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	116	SER	0	-0.045	-0.035	33.956	0.002	0.002	0.000	0.000	0.000	0.000
73	B	117	ASN	0	0.025	0.031	32.727	0.002	0.002	0.000	0.000	0.000	0.000
74	B	118	GLU	-1	-0.845	-0.927	25.996	-0.135	-0.135	0.000	0.000	0.000	0.000
75	B	119	LYS	1	0.823	0.921	27.267	0.097	0.097	0.000	0.000	0.000	0.000
76	B	120	GLY	0	0.071	0.034	24.759	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	121	TYR	0	-0.010	-0.007	19.240	0.005	0.005	0.000	0.000	0.000	0.000
78	B	122	VAL	0	0.029	0.019	18.357	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	123	TYR	0	-0.009	-0.007	14.322	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	124	TYR	0	0.032	-0.001	7.938	0.077	0.077	0.000	0.000	0.000	0.000
81	B	125	LYS	1	0.824	0.904	9.866	0.663	0.663	0.000	0.000	0.000	0.000
82	B	126	GLY	0	0.028	0.020	8.682	0.199	0.199	0.000	0.000	0.000	0.000
83	B	127	ASN	0	-0.038	-0.015	7.610	-0.291	-0.291	0.000	0.000	0.000	0.000
84	B	128	SER	0	0.030	-0.002	7.712	0.164	0.164	0.000	0.000	0.000	0.000
85	B	129	PRO	0	0.028	0.018	3.988	-0.007	0.119	0.000	-0.016	-0.109	0.000
86	B	130	ALA	0	0.003	0.022	7.286	0.060	0.060	0.000	0.000	0.000	0.000
87	B	131	LYS	1	0.900	0.941	8.944	0.395	0.395	0.000	0.000	0.000	0.000
88	B	132	GLU	-1	-0.898	-0.939	11.573	-0.031	-0.031	0.000	0.000	0.000	0.000
89	B	133	LEU	0	-0.002	-0.001	12.401	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	134	PRO	0	0.010	0.018	16.433	0.018	0.018	0.000	0.000	0.000	0.000
91	B	135	VAL	0	0.040	0.007	19.739	0.007	0.007	0.000	0.000	0.000	0.000
92	B	136	ASN	0	-0.031	-0.021	21.790	0.000	0.000	0.000	0.000	0.000	0.000
93	B	137	GLN	0	-0.008	0.009	22.617	0.000	0.000	0.000	0.000	0.000	0.000
94	B	138	LEU	0	-0.015	0.001	22.825	0.003	0.003	0.000	0.000	0.000	0.000
95	B	139	LEU	0	-0.032	-0.006	19.375	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	140	THR	0	0.062	0.031	22.335	0.008	0.008	0.000	0.000	0.000	0.000
97	B	141	TYR	0	-0.073	-0.056	16.657	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	142	THR	0	0.015	0.005	20.978	0.011	0.011	0.000	0.000	0.000	0.000
99	B	143	GLY	0	0.009	-0.007	20.681	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	144	SER	0	-0.082	-0.013	20.605	0.015	0.015	0.000	0.000	0.000	0.000
101	B	145	TRP	0	-0.013	-0.036	19.995	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.815	-0.892	20.057	-0.168	-0.168	0.000	0.000	0.000	0.000
103	B	147	PHE	0	0.025	-0.001	20.532	0.001	0.001	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.051	0.019	21.237	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	149	SER	0	-0.044	-0.009	23.365	0.006	0.006	0.000	0.000	0.000	0.000
106	B	150	ASN	0	0.005	0.013	25.593	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	151	ALA	0	-0.005	0.024	26.801	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	152	ASN	0	0.029	-0.015	29.968	0.007	0.007	0.000	0.000	0.000	0.000
109	B	153	LEU	0	0.008	-0.020	33.110	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	154	ASN	0	-0.046	-0.007	35.405	0.001	0.001	0.000	0.000	0.000	0.000
111	B	155	ASN	0	0.011	-0.003	38.299	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	156	GLU	-1	-0.923	-0.968	39.614	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.829	-0.877	34.288	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	158	GLY	0	-0.067	-0.040	37.758	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	159	ARG	1	0.830	0.898	29.779	0.029	0.029	0.000	0.000	0.000	0.000
116	B	160	PRO	0	0.007	0.019	36.617	0.001	0.001	0.000	0.000	0.000	0.000
117	B	161	ASN	0	-0.014	-0.033	38.746	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	162	TYR	0	-0.004	-0.016	40.957	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	163	LEU	0	0.068	0.044	37.445	0.002	0.002	0.000	0.000	0.000	0.000
120	B	164	ASN	0	0.036	0.010	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	165	ASP	-1	-0.915	-0.942	40.315	-0.043	-0.043	0.000	0.000	0.000	0.000
122	B	166	ASP	-1	-0.854	-0.921	35.841	-0.048	-0.048	0.000	0.000	0.000	0.000
123	B	167	TYR	0	-0.002	-0.003	31.847	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	168	TYR	0	0.012	-0.003	33.178	0.005	0.005	0.000	0.000	0.000	0.000
125	B	169	THR	0	0.020	0.027	33.086	0.000	0.000	0.000	0.000	0.000	0.000
126	B	170	LYS	1	0.924	0.952	36.070	0.056	0.056	0.000	0.000	0.000	0.000
127	B	171	ALA	0	-0.043	-0.026	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	172	ILE	0	0.017	0.019	33.483	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	173	GLY	0	0.080	0.045	31.508	0.005	0.005	0.000	0.000	0.000	0.000
130	B	174	LYS	1	0.900	0.983	32.461	0.031	0.031	0.000	0.000	0.000	0.000
131	B	175	ARG	1	0.963	0.970	33.707	0.043	0.043	0.000	0.000	0.000	0.000
132	B	176	VAL	0	0.039	0.026	28.847	0.000	0.000	0.000	0.000	0.000	0.000
133	B	177	GLY	0	-0.014	0.007	27.341	0.004	0.004	0.000	0.000	0.000	0.000
134	B	178	LEU	0	-0.026	-0.015	28.412	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	179	VAL	0	-0.003	-0.001	24.332	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	180	SER	0	-0.015	-0.021	23.865	0.005	0.005	0.000	0.000	0.000	0.000
137	B	181	GLY	0	0.012	-0.012	26.018	0.004	0.004	0.000	0.000	0.000	0.000
138	B	182	ASP	-1	-0.789	-0.886	27.537	-0.087	-0.087	0.000	0.000	0.000	0.000
139	B	183	ALA	0	-0.030	-0.015	30.159	0.008	0.008	0.000	0.000	0.000	0.000
140	B	184	LYS	1	0.912	0.968	32.040	0.054	0.054	0.000	0.000	0.000	0.000
141	B	185	PRO	0	0.054	0.023	32.145	0.004	0.004	0.000	0.000	0.000	0.000
142	B	186	ALA	0	-0.018	-0.010	33.596	0.002	0.002	0.000	0.000	0.000	0.000
143	B	187	LYS	1	0.905	0.940	35.949	0.047	0.047	0.000	0.000	0.000	0.000
144	B	188	HIS	1	0.737	0.847	31.171	0.060	0.060	0.000	0.000	0.000	0.000
145	B	189	LYS	1	0.970	0.986	27.695	0.093	0.093	0.000	0.000	0.000	0.000
146	B	190	TYR	0	0.047	0.043	25.135	0.005	0.005	0.000	0.000	0.000	0.000
147	B	191	THR	0	-0.019	-0.012	24.788	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.026	-0.026	20.280	0.010	0.010	0.000	0.000	0.000	0.000
149	B	193	GLN	0	-0.008	-0.010	22.886	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	194	PHE	0	0.011	-0.002	18.586	0.008	0.008	0.000	0.000	0.000	0.000
151	B	195	GLU	-1	-0.835	-0.925	21.408	-0.043	-0.043	0.000	0.000	0.000	0.000
152	B	196	VAL	0	-0.027	-0.017	17.431	0.013	0.013	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.757	-0.885	20.497	0.024	0.024	0.000	0.000	0.000	0.000
154	B	198	PHE	0	0.012	-0.008	14.870	0.023	0.023	0.000	0.000	0.000	0.000
155	B	199	ALA	0	-0.046	-0.031	19.753	0.017	0.017	0.000	0.000	0.000	0.000
156	B	200	THR	0	-0.033	-0.010	22.504	0.015	0.015	0.000	0.000	0.000	0.000
157	B	201	LYS	1	0.834	0.932	16.372	-0.089	-0.089	0.000	0.000	0.000	0.000
158	B	202	LYS	1	0.896	0.945	18.743	-0.092	-0.092	0.000	0.000	0.000	0.000
159	B	203	MET	0	0.004	0.018	15.053	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	204	THR	0	-0.036	-0.016	19.887	0.009	0.009	0.000	0.000	0.000	0.000
161	B	205	GLY	0	0.095	0.040	22.114	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	206	LYS	1	0.901	0.954	23.165	0.024	0.024	0.000	0.000	0.000	0.000
163	B	207	LEU	0	-0.013	0.007	20.417	-0.012	-0.012	0.000	0.000	0.000	0.000
164	B	208	SER	0	0.049	0.019	24.431	0.012	0.012	0.000	0.000	0.000	0.000
165	B	209	ASP	-1	-0.812	-0.893	27.337	-0.070	-0.070	0.000	0.000	0.000	0.000
166	B	210	LYS	1	0.864	0.906	30.011	0.065	0.065	0.000	0.000	0.000	0.000
167	B	211	GLU	-1	-0.967	-0.961	31.771	-0.032	-0.032	0.000	0.000	0.000	0.000
168	B	212	LYS	1	1.016	1.025	32.924	0.029	0.029	0.000	0.000	0.000	0.000
169	B	213	THR	0	-0.001	-0.008	28.420	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	214	ILE	0	-0.037	-0.016	27.106	0.004	0.004	0.000	0.000	0.000	0.000
171	B	215	TYR	0	0.029	0.014	24.022	0.001	0.001	0.000	0.000	0.000	0.000
172	B	216	THR	0	0.020	0.030	25.249	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	217	VAL	0	-0.029	-0.004	19.054	0.006	0.006	0.000	0.000	0.000	0.000
174	B	218	ASN	0	-0.013	-0.015	21.061	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	219	ALA	0	0.003	-0.001	15.989	0.009	0.009	0.000	0.000	0.000	0.000
176	B	220	ASP	-1	-0.844	-0.898	16.416	0.139	0.139	0.000	0.000	0.000	0.000
177	B	221	ILE	0	-0.017	-0.012	13.648	0.023	0.023	0.000	0.000	0.000	0.000
178	B	222	ARG	1	0.931	0.952	11.048	-0.444	-0.444	0.000	0.000	0.000	0.000
179	B	223	GLY	0	0.003	0.010	10.247	0.073	0.073	0.000	0.000	0.000	0.000
180	B	224	ASN	0	-0.014	-0.010	6.886	0.061	0.061	0.000	0.000	0.000	0.000
181	B	225	ARG	1	0.942	0.973	4.998	-0.134	-0.134	0.000	0.000	0.000	0.000
182	B	226	PHE	0	0.021	0.011	9.182	0.004	0.004	0.000	0.000	0.000	0.000
183	B	227	THR	0	-0.019	-0.016	11.535	0.007	0.007	0.000	0.000	0.000	0.000
184	B	228	GLY	0	0.037	0.011	13.692	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	229	ALA	0	-0.023	-0.001	17.328	0.005	0.005	0.000	0.000	0.000	0.000
186	B	230	ALA	0	-0.010	-0.003	20.091	-0.014	-0.014	0.000	0.000	0.000	0.000
187	B	231	THR	0	-0.034	-0.024	21.851	0.009	0.009	0.000	0.000	0.000	0.000
188	B	232	ALA	0	-0.017	0.000	25.618	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	233	SER	0	-0.039	-0.045	27.963	0.005	0.005	0.000	0.000	0.000	0.000
190	B	234	ASP	-1	-0.911	-0.951	30.798	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	235	LYS	1	0.901	0.952	29.086	-0.022	-0.022	0.000	0.000	0.000	0.000
192	B	236	ASN	0	-0.032	-0.012	33.111	0.004	0.004	0.000	0.000	0.000	0.000
193	B	237	LYS	1	0.929	0.970	31.958	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	238	GLY	0	0.085	0.055	35.342	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	239	LYS	1	0.960	0.962	38.677	0.010	0.010	0.000	0.000	0.000	0.000
196	B	240	GLY	0	-0.014	0.000	40.525	0.000	0.000	0.000	0.000	0.000	0.000
197	B	241	GLU	-1	-0.901	-0.968	39.736	-0.027	-0.027	0.000	0.000	0.000	0.000
198	B	242	SER	0	-0.055	-0.018	38.971	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	243	TYR	0	-0.109	-0.076	32.474	0.001	0.001	0.000	0.000	0.000	0.000
200	B	244	ASN	0	0.007	0.004	32.019	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	245	PHE	0	-0.033	-0.040	29.117	0.003	0.003	0.000	0.000	0.000	0.000
202	B	246	PHE	0	-0.049	-0.026	26.385	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	247	SER	0	0.021	0.019	28.657	0.002	0.002	0.000	0.000	0.000	0.000
204	B	248	ALA	0	-0.059	-0.021	26.203	0.006	0.006	0.000	0.000	0.000	0.000
205	B	249	ASP	-1	-0.760	-0.891	24.836	0.024	0.024	0.000	0.000	0.000	0.000
206	B	250	SER	0	-0.036	-0.034	19.056	0.000	0.000	0.000	0.000	0.000	0.000
207	B	251	GLN	0	0.007	-0.001	19.690	-0.013	-0.013	0.000	0.000	0.000	0.000
208	B	252	SER	0	0.010	0.013	14.976	0.016	0.016	0.000	0.000	0.000	0.000
209	B	253	LEU	0	0.001	0.011	14.795	-0.024	-0.024	0.000	0.000	0.000	0.000
210	B	254	GLU	-1	-0.948	-0.987	10.476	0.341	0.341	0.000	0.000	0.000	0.000
211	B	255	GLY	0	-0.007	-0.018	9.361	-0.086	-0.086	0.000	0.000	0.000	0.000
212	B	256	GLY	0	-0.070	-0.018	7.858	0.116	0.116	0.000	0.000	0.000	0.000
213	B	257	PHE	0	0.041	0.008	8.901	-0.043	-0.043	0.000	0.000	0.000	0.000
214	B	258	TYR	0	-0.073	-0.057	5.698	0.077	0.077	0.000	0.000	0.000	0.000
215	B	259	GLY	0	0.029	0.017	10.639	0.057	0.057	0.000	0.000	0.000	0.000
216	B	260	PRO	0	-0.042	-0.037	12.765	0.034	0.034	0.000	0.000	0.000	0.000
217	B	261	LYS	1	0.877	0.932	13.691	0.150	0.150	0.000	0.000	0.000	0.000
218	B	262	ALA	0	-0.002	-0.004	13.546	0.024	0.024	0.000	0.000	0.000	0.000
219	B	263	GLU	-1	-0.826	-0.915	14.550	-0.194	-0.194	0.000	0.000	0.000	0.000
220	B	264	GLU	-1	-0.757	-0.858	14.307	-0.313	-0.313	0.000	0.000	0.000	0.000
221	B	265	MET	0	-0.026	0.012	12.418	-0.007	-0.007	0.000	0.000	0.000	0.000
222	B	266	ALA	0	0.012	-0.007	11.205	-0.009	-0.009	0.000	0.000	0.000	0.000
223	B	267	GLY	0	0.008	0.000	11.009	0.000	0.000	0.000	0.000	0.000	0.000
224	B	268	LYS	1	0.879	0.971	9.974	0.043	0.043	0.000	0.000	0.000	0.000
225	B	269	PHE	0	0.015	0.016	14.308	0.040	0.040	0.000	0.000	0.000	0.000
226	B	270	VAL	0	0.002	0.002	15.823	-0.026	-0.026	0.000	0.000	0.000	0.000
227	B	271	ALA	0	-0.008	0.013	18.535	0.021	0.021	0.000	0.000	0.000	0.000
228	B	272	ASN	0	0.032	-0.003	21.492	0.011	0.011	0.000	0.000	0.000	0.000
229	B	273	ASP	-1	-0.846	-0.907	22.769	0.019	0.019	0.000	0.000	0.000	0.000
230	B	274	LYS	1	0.896	0.952	19.276	-0.062	-0.062	0.000	0.000	0.000	0.000
231	B	275	SER	0	0.005	-0.014	23.001	-0.015	-0.015	0.000	0.000	0.000	0.000
232	B	276	LEU	0	-0.005	-0.011	22.723	-0.011	-0.011	0.000	0.000	0.000	0.000
233	B	277	PHE	0	0.001	0.010	14.680	0.013	0.013	0.000	0.000	0.000	0.000
234	B	278	ALA	0	0.031	0.015	18.851	-0.013	-0.013	0.000	0.000	0.000	0.000
235	B	279	VAL	0	-0.035	-0.018	15.279	-0.009	-0.009	0.000	0.000	0.000	0.000
236	B	280	PHE	0	0.032	0.003	14.944	0.020	0.020	0.000	0.000	0.000	0.000
237	B	281	SER	0	-0.037	-0.022	14.994	-0.037	-0.037	0.000	0.000	0.000	0.000
238	B	282	ALA	0	0.004	0.007	16.277	0.026	0.026	0.000	0.000	0.000	0.000
239	B	283	LYS	1	0.966	0.994	17.022	0.181	0.181	0.000	0.000	0.000	0.000
240	B	284	HIS	0	0.018	0.025	19.394	0.008	0.008	0.000	0.000	0.000	0.000
241	B	285	ASN	0	-0.024	-0.001	21.138	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:45:PRO)