FMO DATABASE

FMODB ID: 855GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3050866.344702
FMO2-HF: Nuclear repulsion	2958743.663668
FMO2-HF: Total energy	-92122.681034
FMO2-MP2: Total energy	-92396.519217

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.
0.226	2.192	-0.013	-0.769	-1.184	0.004

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 : 0.035 / q_NPA : 0.004

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	0.009	0.006	3.818	-0.875	0.980	-0.012	-0.759	-1.084	0.004
4	B	48	GLY	0	0.018	0.005	5.727	0.610	0.610	0.000	0.000	0.000	0.000
5	B	49	TYR	0	-0.008	-0.005	6.656	-0.110	-0.110	0.000	0.000	0.000	0.000
6	B	50	VAL	0	0.001	-0.007	11.216	0.011	0.011	0.000	0.000	0.000	0.000
7	B	51	VAL	0	0.007	0.018	14.747	0.030	0.030	0.000	0.000	0.000	0.000
8	B	52	LYS	1	0.955	0.979	17.566	0.081	0.081	0.000	0.000	0.000	0.000
9	B	53	VAL	0	-0.017	-0.011	21.024	0.017	0.017	0.000	0.000	0.000	0.000
10	B	54	PRO	0	-0.028	0.001	23.314	0.003	0.003	0.000	0.000	0.000	0.000
11	B	55	VAL	0	0.016	-0.006	25.781	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	56	SER	0	-0.012	0.010	29.207	0.005	0.005	0.000	0.000	0.000	0.000
13	B	57	SER	0	0.000	-0.024	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	58	PHE	0	0.076	0.018	35.156	0.002	0.002	0.000	0.000	0.000	0.000
15	B	59	GLU	-1	-0.919	-0.953	36.904	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	60	ASN	0	0.002	0.007	32.259	0.006	0.006	0.000	0.000	0.000	0.000
17	B	61	LYS	1	0.876	0.955	33.288	0.004	0.004	0.000	0.000	0.000	0.000
18	B	62	LYS	1	0.862	0.926	28.810	-0.012	-0.012	0.000	0.000	0.000	0.000
19	B	63	VAL	0	0.003	0.019	26.312	0.005	0.005	0.000	0.000	0.000	0.000
20	B	64	ASP	-1	-0.799	-0.891	24.669	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	65	ILE	0	-0.024	-0.018	19.165	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	66	SER	0	-0.076	-0.063	19.481	0.020	0.020	0.000	0.000	0.000	0.000
23	B	67	ASP	-1	-0.885	-0.919	16.787	-0.039	-0.039	0.000	0.000	0.000	0.000
24	B	68	ILE	0	-0.037	-0.019	12.302	-0.038	-0.038	0.000	0.000	0.000	0.000
25	B	69	GLU	-1	-0.830	-0.871	12.474	-0.226	-0.226	0.000	0.000	0.000	0.000
26	B	70	VAL	0	-0.006	-0.014	6.278	-0.088	-0.088	0.000	0.000	0.000	0.000
27	B	71	ILE	0	-0.034	-0.010	8.922	0.063	0.063	0.000	0.000	0.000	0.000
28	B	72	THR	0	0.011	-0.012	6.414	-0.444	-0.444	0.000	0.000	0.000	0.000
29	B	73	ASN	0	-0.003	-0.007	7.921	-0.195	-0.195	0.000	0.000	0.000	0.000
30	B	74	GLY	0	0.074	0.023	9.397	0.018	0.018	0.000	0.000	0.000	0.000
31	B	75	ASN	0	0.008	-0.003	10.169	0.091	0.091	0.000	0.000	0.000	0.000
32	B	76	LEU	0	-0.024	0.000	12.797	0.018	0.018	0.000	0.000	0.000	0.000
33	B	77	ASP	-1	-0.888	-0.945	15.650	-0.304	-0.304	0.000	0.000	0.000	0.000
34	B	78	ASP	-1	-0.869	-0.898	15.653	-0.444	-0.444	0.000	0.000	0.000	0.000
35	B	79	VAL	0	-0.066	-0.035	16.409	-0.056	-0.056	0.000	0.000	0.000	0.000
36	B	80	PRO	0	0.004	-0.009	14.960	0.024	0.024	0.000	0.000	0.000	0.000
37	B	81	TYR	0	-0.014	-0.029	16.918	0.036	0.036	0.000	0.000	0.000	0.000
38	B	82	LYS	1	1.004	1.009	20.373	0.276	0.276	0.000	0.000	0.000	0.000
39	B	83	ALA	0	-0.022	0.002	22.141	0.024	0.024	0.000	0.000	0.000	0.000
40	B	84	ASN	0	0.010	0.002	22.471	0.001	0.001	0.000	0.000	0.000	0.000
41	B	85	SER	0	-0.038	-0.037	25.242	0.018	0.018	0.000	0.000	0.000	0.000
42	B	86	SER	0	0.016	0.008	27.043	0.008	0.008	0.000	0.000	0.000	0.000
43	B	87	LYS	1	0.812	0.912	26.562	0.141	0.141	0.000	0.000	0.000	0.000
44	B	88	TYR	0	-0.094	-0.064	25.731	0.001	0.001	0.000	0.000	0.000	0.000
45	B	89	ASN	0	-0.023	-0.017	31.800	0.001	0.001	0.000	0.000	0.000	0.000
46	B	90	TYR	0	-0.055	-0.050	30.955	0.003	0.003	0.000	0.000	0.000	0.000
47	B	91	PRO	0	-0.024	-0.011	29.009	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	92	ASP	-1	-0.816	-0.869	28.489	-0.144	-0.144	0.000	0.000	0.000	0.000
49	B	93	ILE	0	-0.039	-0.031	22.622	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	94	LYS	1	0.820	0.922	21.737	0.195	0.195	0.000	0.000	0.000	0.000
51	B	95	THR	0	0.028	-0.009	23.250	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	96	LYS	1	0.873	0.952	18.367	0.325	0.325	0.000	0.000	0.000	0.000
53	B	97	ASP	-1	-0.808	-0.884	20.955	-0.189	-0.189	0.000	0.000	0.000	0.000
54	B	98	SER	0	-0.008	-0.017	20.914	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	99	SER	0	-0.075	-0.046	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	100	LEU	0	-0.031	-0.011	17.368	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	101	GLN	0	-0.007	-0.024	17.194	0.006	0.006	0.000	0.000	0.000	0.000
58	B	102	TYR	0	-0.059	-0.046	12.124	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	103	VAL	0	-0.023	-0.010	11.139	-0.135	-0.135	0.000	0.000	0.000	0.000
60	B	104	ARG	1	0.883	0.936	13.282	0.405	0.405	0.000	0.000	0.000	0.000
61	B	105	SER	0	-0.022	-0.021	14.376	-0.048	-0.048	0.000	0.000	0.000	0.000
62	B	106	GLY	0	0.005	0.004	16.626	0.020	0.020	0.000	0.000	0.000	0.000
63	B	107	TYR	0	-0.082	-0.028	19.492	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	108	VAL	0	-0.022	-0.016	20.688	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	109	ILE	0	0.016	0.001	23.359	0.006	0.006	0.000	0.000	0.000	0.000
66	B	110	ASP	-1	-0.765	-0.885	26.597	-0.100	-0.100	0.000	0.000	0.000	0.000
67	B	111	GLY	0	-0.018	-0.025	30.203	0.006	0.006	0.000	0.000	0.000	0.000
68	B	112	GLU	-1	-0.954	-0.977	31.840	-0.067	-0.067	0.000	0.000	0.000	0.000
69	B	113	HIS	0	-0.068	-0.029	31.592	0.004	0.004	0.000	0.000	0.000	0.000
70	B	114	SER	0	0.038	0.019	34.190	0.007	0.007	0.000	0.000	0.000	0.000
71	B	115	GLY	0	0.006	-0.002	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	116	SER	0	-0.045	-0.036	33.936	0.001	0.001	0.000	0.000	0.000	0.000
73	B	117	ASN	0	0.024	0.027	32.714	0.004	0.004	0.000	0.000	0.000	0.000
74	B	118	GLU	-1	-0.775	-0.880	26.003	-0.133	-0.133	0.000	0.000	0.000	0.000
75	B	119	LYS	1	0.810	0.917	27.439	0.096	0.096	0.000	0.000	0.000	0.000
76	B	120	GLY	0	0.074	0.037	24.766	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	121	TYR	0	-0.018	-0.011	19.367	0.006	0.006	0.000	0.000	0.000	0.000
78	B	122	VAL	0	0.031	0.020	18.430	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	123	TYR	0	-0.004	0.000	14.614	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	124	TYR	0	0.027	-0.002	7.944	0.079	0.079	0.000	0.000	0.000	0.000
81	B	125	LYS	1	0.789	0.883	9.875	0.656	0.656	0.000	0.000	0.000	0.000
82	B	126	GLY	0	0.022	0.015	8.662	0.207	0.207	0.000	0.000	0.000	0.000
83	B	127	ASN	0	-0.051	-0.019	7.532	-0.323	-0.323	0.000	0.000	0.000	0.000
84	B	128	SER	0	0.045	0.004	8.393	0.165	0.165	0.000	0.000	0.000	0.000
85	B	129	PRO	0	0.024	0.017	4.189	0.032	0.143	-0.001	-0.010	-0.100	0.000
86	B	130	ALA	0	-0.008	0.017	7.441	0.064	0.064	0.000	0.000	0.000	0.000
87	B	131	LYS	1	0.916	0.954	8.735	0.510	0.510	0.000	0.000	0.000	0.000
88	B	132	GLU	-1	-0.838	-0.891	11.220	-0.081	-0.081	0.000	0.000	0.000	0.000
89	B	133	LEU	0	-0.003	-0.002	11.954	-0.023	-0.023	0.000	0.000	0.000	0.000
90	B	134	PRO	0	-0.002	0.012	16.110	0.022	0.022	0.000	0.000	0.000	0.000
91	B	135	VAL	0	0.040	0.009	19.480	0.007	0.007	0.000	0.000	0.000	0.000
92	B	136	ASN	0	-0.049	-0.032	21.602	0.002	0.002	0.000	0.000	0.000	0.000
93	B	137	GLN	0	0.012	0.014	22.709	0.002	0.002	0.000	0.000	0.000	0.000
94	B	138	LEU	0	-0.026	-0.002	22.934	0.002	0.002	0.000	0.000	0.000	0.000
95	B	139	LEU	0	-0.026	-0.003	19.341	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	140	THR	0	0.049	0.014	22.459	0.008	0.008	0.000	0.000	0.000	0.000
97	B	141	TYR	0	-0.080	-0.074	16.603	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	142	THR	0	0.017	0.007	21.078	0.013	0.013	0.000	0.000	0.000	0.000
99	B	143	GLY	0	-0.002	-0.011	20.758	-0.019	-0.019	0.000	0.000	0.000	0.000
100	B	144	SER	0	-0.063	-0.003	20.689	0.018	0.018	0.000	0.000	0.000	0.000
101	B	145	TRP	0	-0.018	-0.023	20.102	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.772	-0.854	20.156	-0.180	-0.180	0.000	0.000	0.000	0.000
103	B	147	PHE	0	0.021	-0.004	20.657	0.000	0.000	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.044	0.018	21.223	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	149	SER	0	-0.043	-0.011	23.387	0.006	0.006	0.000	0.000	0.000	0.000
106	B	150	ASN	0	0.004	0.005	25.607	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	151	ALA	0	-0.011	0.016	26.813	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	152	ASN	0	0.031	-0.009	29.974	0.008	0.008	0.000	0.000	0.000	0.000
109	B	153	LEU	0	0.003	-0.017	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	154	ASN	0	-0.070	-0.026	35.245	0.001	0.001	0.000	0.000	0.000	0.000
111	B	155	ASN	0	0.042	0.017	38.305	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	156	GLU	-1	-0.876	-0.946	39.716	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.787	-0.851	33.715	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	158	GLY	0	-0.043	-0.042	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	159	ARG	1	0.827	0.913	29.915	0.028	0.028	0.000	0.000	0.000	0.000
116	B	160	PRO	0	0.024	0.020	36.709	0.001	0.001	0.000	0.000	0.000	0.000
117	B	161	ASN	0	0.021	-0.010	38.765	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	162	TYR	0	0.008	-0.006	40.974	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	163	LEU	0	0.058	0.040	37.607	0.002	0.002	0.000	0.000	0.000	0.000
120	B	164	ASN	0	0.047	0.018	39.026	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	165	ASP	-1	-0.827	-0.880	40.399	-0.047	-0.047	0.000	0.000	0.000	0.000
122	B	166	ASP	-1	-0.832	-0.896	36.016	-0.052	-0.052	0.000	0.000	0.000	0.000
123	B	167	TYR	0	0.019	0.004	31.631	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	168	TYR	0	0.011	0.001	33.055	0.008	0.008	0.000	0.000	0.000	0.000
125	B	169	THR	0	0.018	0.018	33.191	0.001	0.001	0.000	0.000	0.000	0.000
126	B	170	LYS	1	0.895	0.946	36.145	0.065	0.065	0.000	0.000	0.000	0.000
127	B	171	ALA	0	-0.040	-0.021	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	172	ILE	0	0.017	0.017	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	173	GLY	0	0.076	0.042	31.523	0.005	0.005	0.000	0.000	0.000	0.000
130	B	174	LYS	1	0.829	0.938	32.476	0.030	0.030	0.000	0.000	0.000	0.000
131	B	175	ARG	1	0.918	0.945	33.711	0.040	0.040	0.000	0.000	0.000	0.000
132	B	176	VAL	0	0.026	0.016	28.864	0.001	0.001	0.000	0.000	0.000	0.000
133	B	177	GLY	0	-0.006	0.015	27.351	0.004	0.004	0.000	0.000	0.000	0.000
134	B	178	LEU	0	-0.034	-0.015	28.423	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	179	VAL	0	0.005	-0.002	24.352	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	180	SER	0	-0.031	-0.021	23.992	0.005	0.005	0.000	0.000	0.000	0.000
137	B	181	GLY	0	0.025	-0.008	26.095	0.004	0.004	0.000	0.000	0.000	0.000
138	B	182	ASP	-1	-0.799	-0.894	27.600	-0.087	-0.087	0.000	0.000	0.000	0.000
139	B	183	ALA	0	-0.033	-0.016	30.241	0.008	0.008	0.000	0.000	0.000	0.000
140	B	184	LYS	1	0.904	0.948	32.115	0.056	0.056	0.000	0.000	0.000	0.000
141	B	185	PRO	0	0.050	0.017	31.930	0.004	0.004	0.000	0.000	0.000	0.000
142	B	186	ALA	0	-0.025	-0.012	33.664	0.002	0.002	0.000	0.000	0.000	0.000
143	B	187	LYS	1	0.837	0.904	36.040	0.050	0.050	0.000	0.000	0.000	0.000
144	B	188	HIS	1	0.741	0.843	31.268	0.065	0.065	0.000	0.000	0.000	0.000
145	B	189	LYS	1	0.973	0.980	27.690	0.104	0.104	0.000	0.000	0.000	0.000
146	B	190	TYR	0	0.027	0.036	25.229	0.004	0.004	0.000	0.000	0.000	0.000
147	B	191	THR	0	0.014	0.004	24.890	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.072	-0.060	20.454	0.010	0.010	0.000	0.000	0.000	0.000
149	B	193	GLN	0	-0.036	-0.023	23.016	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	194	PHE	0	0.023	-0.007	18.764	0.007	0.007	0.000	0.000	0.000	0.000
151	B	195	GLU	-1	-0.805	-0.883	21.560	-0.067	-0.067	0.000	0.000	0.000	0.000
152	B	196	VAL	0	-0.028	-0.019	17.586	0.012	0.012	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.726	-0.836	20.632	0.004	0.004	0.000	0.000	0.000	0.000
154	B	198	PHE	0	0.037	-0.002	14.822	0.020	0.020	0.000	0.000	0.000	0.000
155	B	199	ALA	0	-0.046	-0.019	19.627	0.015	0.015	0.000	0.000	0.000	0.000
156	B	200	THR	0	-0.063	-0.057	22.343	0.015	0.015	0.000	0.000	0.000	0.000
157	B	201	LYS	1	0.821	0.914	16.420	-0.053	-0.053	0.000	0.000	0.000	0.000
158	B	202	LYS	1	0.874	0.925	18.469	-0.077	-0.077	0.000	0.000	0.000	0.000
159	B	203	MET	0	0.003	0.022	15.206	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	204	THR	0	-0.044	-0.024	19.782	0.012	0.012	0.000	0.000	0.000	0.000
161	B	205	GLY	0	0.090	0.031	22.262	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	206	LYS	1	0.896	0.956	23.348	0.040	0.040	0.000	0.000	0.000	0.000
163	B	207	LEU	0	0.004	0.009	20.499	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	208	SER	0	0.054	0.015	24.596	0.011	0.011	0.000	0.000	0.000	0.000
165	B	209	ASP	-1	-0.805	-0.894	27.473	-0.078	-0.078	0.000	0.000	0.000	0.000
166	B	210	LYS	1	0.827	0.888	30.148	0.074	0.074	0.000	0.000	0.000	0.000
167	B	211	GLU	-1	-0.956	-0.957	31.897	-0.040	-0.040	0.000	0.000	0.000	0.000
168	B	212	LYS	1	1.006	1.025	32.880	0.032	0.032	0.000	0.000	0.000	0.000
169	B	213	THR	0	-0.019	-0.018	28.583	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	214	ILE	0	-0.043	-0.021	27.368	0.005	0.005	0.000	0.000	0.000	0.000
171	B	215	TYR	0	0.019	0.009	24.162	0.002	0.002	0.000	0.000	0.000	0.000
172	B	216	THR	0	0.019	0.028	25.365	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	217	VAL	0	-0.043	-0.008	19.610	0.007	0.007	0.000	0.000	0.000	0.000
174	B	218	ASN	0	-0.012	-0.011	20.867	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	219	ALA	0	0.006	0.000	15.673	0.010	0.010	0.000	0.000	0.000	0.000
176	B	220	ASP	-1	-0.812	-0.879	16.359	0.110	0.110	0.000	0.000	0.000	0.000
177	B	221	ILE	0	-0.017	-0.009	13.547	0.018	0.018	0.000	0.000	0.000	0.000
178	B	222	ARG	1	0.927	0.951	10.985	-0.405	-0.405	0.000	0.000	0.000	0.000
179	B	223	GLY	0	0.015	0.014	10.066	0.057	0.057	0.000	0.000	0.000	0.000
180	B	224	ASN	0	-0.018	-0.016	6.367	0.052	0.052	0.000	0.000	0.000	0.000
181	B	225	ARG	1	0.938	0.977	4.948	0.113	0.113	0.000	0.000	0.000	0.000
182	B	226	PHE	0	0.021	0.010	8.927	0.016	0.016	0.000	0.000	0.000	0.000
183	B	227	THR	0	-0.021	-0.015	11.199	0.011	0.011	0.000	0.000	0.000	0.000
184	B	228	GLY	0	0.033	0.008	13.289	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	229	ALA	0	-0.029	-0.005	16.911	0.007	0.007	0.000	0.000	0.000	0.000
186	B	230	ALA	0	-0.007	-0.001	19.723	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	231	THR	0	-0.021	-0.020	21.725	0.011	0.011	0.000	0.000	0.000	0.000
188	B	232	ALA	0	-0.016	-0.007	25.458	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	233	SER	0	-0.026	-0.029	27.930	0.005	0.005	0.000	0.000	0.000	0.000
190	B	234	ASP	-1	-0.880	-0.944	30.833	-0.010	-0.010	0.000	0.000	0.000	0.000
191	B	235	LYS	1	0.847	0.917	28.570	-0.015	-0.015	0.000	0.000	0.000	0.000
192	B	236	ASN	0	-0.043	-0.017	33.080	0.005	0.005	0.000	0.000	0.000	0.000
193	B	237	LYS	1	0.895	0.941	32.251	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	238	GLY	0	0.081	0.051	35.377	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	239	LYS	1	0.867	0.936	38.708	0.008	0.008	0.000	0.000	0.000	0.000
196	B	240	GLY	0	0.011	0.010	40.555	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	241	GLU	-1	-0.934	-0.985	39.765	-0.028	-0.028	0.000	0.000	0.000	0.000
198	B	242	SER	0	-0.032	-0.011	39.158	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	243	TYR	0	-0.076	-0.050	32.397	0.001	0.001	0.000	0.000	0.000	0.000
200	B	244	ASN	0	-0.009	-0.014	32.151	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	245	PHE	0	-0.022	-0.035	29.187	0.004	0.004	0.000	0.000	0.000	0.000
202	B	246	PHE	0	-0.036	-0.019	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	247	SER	0	0.029	0.025	28.746	0.001	0.001	0.000	0.000	0.000	0.000
204	B	248	ALA	0	-0.053	-0.017	26.238	0.006	0.006	0.000	0.000	0.000	0.000
205	B	249	ASP	-1	-0.739	-0.864	24.883	0.015	0.015	0.000	0.000	0.000	0.000
206	B	250	SER	0	-0.024	-0.049	19.375	0.002	0.002	0.000	0.000	0.000	0.000
207	B	251	GLN	0	0.030	0.018	19.632	-0.014	-0.014	0.000	0.000	0.000	0.000
208	B	252	SER	0	-0.005	0.003	15.037	0.018	0.018	0.000	0.000	0.000	0.000
209	B	253	LEU	0	0.001	0.008	14.813	-0.022	-0.022	0.000	0.000	0.000	0.000
210	B	254	GLU	-1	-0.894	-0.945	10.066	0.314	0.314	0.000	0.000	0.000	0.000
211	B	255	GLY	0	0.018	-0.008	9.552	-0.076	-0.076	0.000	0.000	0.000	0.000
212	B	256	GLY	0	-0.074	-0.021	8.003	0.105	0.105	0.000	0.000	0.000	0.000
213	B	257	PHE	0	0.042	0.010	9.053	-0.033	-0.033	0.000	0.000	0.000	0.000
214	B	258	TYR	0	-0.070	-0.057	6.044	0.051	0.051	0.000	0.000	0.000	0.000
215	B	259	GLY	0	0.033	0.017	10.636	0.070	0.070	0.000	0.000	0.000	0.000
216	B	260	PRO	0	-0.052	-0.040	12.858	0.024	0.024	0.000	0.000	0.000	0.000
217	B	261	LYS	1	0.827	0.886	13.764	0.178	0.178	0.000	0.000	0.000	0.000
218	B	262	ALA	0	0.014	0.000	13.580	0.028	0.028	0.000	0.000	0.000	0.000
219	B	263	GLU	-1	-0.777	-0.862	14.576	-0.262	-0.262	0.000	0.000	0.000	0.000
220	B	264	GLU	-1	-0.723	-0.833	14.488	-0.337	-0.337	0.000	0.000	0.000	0.000
221	B	265	MET	0	-0.039	0.008	12.498	-0.017	-0.017	0.000	0.000	0.000	0.000
222	B	266	ALA	0	0.006	-0.009	11.311	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	267	GLY	0	0.018	0.004	11.148	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	268	LYS	1	0.811	0.927	9.535	0.025	0.025	0.000	0.000	0.000	0.000
225	B	269	PHE	0	0.003	0.005	14.483	0.039	0.039	0.000	0.000	0.000	0.000
226	B	270	VAL	0	0.031	0.017	15.876	-0.025	-0.025	0.000	0.000	0.000	0.000
227	B	271	ALA	0	-0.006	0.034	18.566	0.021	0.021	0.000	0.000	0.000	0.000
228	B	272	ASN	0	0.010	-0.020	21.517	0.015	0.015	0.000	0.000	0.000	0.000
229	B	273	ASP	-1	-0.838	-0.892	22.798	0.020	0.020	0.000	0.000	0.000	0.000
230	B	274	LYS	1	0.892	0.948	19.341	-0.077	-0.077	0.000	0.000	0.000	0.000
231	B	275	SER	0	0.002	-0.026	23.017	-0.014	-0.014	0.000	0.000	0.000	0.000
232	B	276	LEU	0	-0.007	-0.012	22.726	-0.011	-0.011	0.000	0.000	0.000	0.000
233	B	277	PHE	0	0.009	0.013	14.550	0.015	0.015	0.000	0.000	0.000	0.000
234	B	278	ALA	0	0.024	0.009	18.892	-0.013	-0.013	0.000	0.000	0.000	0.000
235	B	279	VAL	0	-0.026	-0.013	15.127	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	280	PHE	0	0.042	0.010	15.141	0.022	0.022	0.000	0.000	0.000	0.000
237	B	281	SER	0	-0.003	0.010	15.100	-0.049	-0.049	0.000	0.000	0.000	0.000
238	B	282	ALA	0	-0.024	-0.006	16.352	0.028	0.028	0.000	0.000	0.000	0.000
239	B	283	LYS	1	0.908	0.944	17.082	0.218	0.218	0.000	0.000	0.000	0.000
240	B	284	HIS	0	0.025	0.030	19.437	0.010	0.010	0.000	0.000	0.000	0.000
241	B	285	ASN	0	-0.026	-0.001	21.196	0.004	0.004	0.000	0.000	0.000	0.000

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