FMO DATABASE

FMODB ID: N99ZQ

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	OptAll
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	-3052965.728994
FMO2-HF: Nuclear repulsion	2960842.47054
FMO2-HF: Total energy	-92123.258454
FMO2-MP2: Total energy	-92397.155634

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.
0.764	2.325	0	-0.5	-1.062	0.001

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 : 0.016 / q_NPA : -0.017

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	-0.001	0.008	3.477	-0.419	1.032	0.001	-0.488	-0.964	0.001
4	B	48	GLY	0	0.031	0.010	5.403	0.593	0.593	0.000	0.000	0.000	0.000
5	B	49	TYR	0	0.002	0.005	6.931	-0.074	-0.074	0.000	0.000	0.000	0.000
6	B	50	VAL	0	-0.016	-0.013	11.099	-0.016	-0.016	0.000	0.000	0.000	0.000
7	B	51	VAL	0	0.020	0.028	14.727	0.039	0.039	0.000	0.000	0.000	0.000
8	B	52	LYS	1	0.934	0.965	17.777	0.005	0.005	0.000	0.000	0.000	0.000
9	B	53	VAL	0	-0.018	0.001	21.081	0.014	0.014	0.000	0.000	0.000	0.000
10	B	54	PRO	0	-0.032	-0.010	23.448	0.006	0.006	0.000	0.000	0.000	0.000
11	B	55	VAL	0	0.032	0.004	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	56	SER	0	0.003	0.018	29.557	0.006	0.006	0.000	0.000	0.000	0.000
13	B	57	SER	0	-0.019	-0.014	32.422	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	58	PHE	0	0.071	0.017	35.720	0.000	0.000	0.000	0.000	0.000	0.000
15	B	59	GLU	-1	-0.922	-0.941	36.870	0.021	0.021	0.000	0.000	0.000	0.000
16	B	60	ASN	0	0.024	0.008	32.489	0.004	0.004	0.000	0.000	0.000	0.000
17	B	61	LYS	1	0.894	0.947	33.604	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	62	LYS	1	0.828	0.901	29.032	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	63	VAL	0	0.009	0.011	26.673	0.005	0.005	0.000	0.000	0.000	0.000
20	B	64	ASP	-1	-0.782	-0.880	25.080	0.010	0.010	0.000	0.000	0.000	0.000
21	B	65	ILE	0	-0.046	-0.025	19.202	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	66	SER	0	-0.056	-0.048	20.000	0.011	0.011	0.000	0.000	0.000	0.000
23	B	67	ASP	-1	-0.885	-0.926	17.151	0.045	0.045	0.000	0.000	0.000	0.000
24	B	68	ILE	0	-0.034	-0.015	12.768	-0.031	-0.031	0.000	0.000	0.000	0.000
25	B	69	GLU	-1	-0.828	-0.875	12.595	-0.021	-0.021	0.000	0.000	0.000	0.000
26	B	70	VAL	0	-0.014	-0.017	6.205	-0.085	-0.085	0.000	0.000	0.000	0.000
27	B	71	ILE	0	-0.052	-0.020	9.021	0.061	0.061	0.000	0.000	0.000	0.000
28	B	72	THR	0	0.036	0.002	5.934	-0.458	-0.458	0.000	0.000	0.000	0.000
29	B	73	ASN	0	-0.012	-0.013	7.299	-0.294	-0.294	0.000	0.000	0.000	0.000
30	B	74	GLY	0	0.078	0.021	9.233	0.015	0.015	0.000	0.000	0.000	0.000
31	B	75	ASN	0	0.003	0.000	9.863	0.075	0.075	0.000	0.000	0.000	0.000
32	B	76	LEU	0	-0.006	0.009	12.846	0.011	0.011	0.000	0.000	0.000	0.000
33	B	77	ASP	-1	-0.818	-0.909	15.369	-0.238	-0.238	0.000	0.000	0.000	0.000
34	B	78	ASP	-1	-0.861	-0.888	15.265	-0.309	-0.309	0.000	0.000	0.000	0.000
35	B	79	VAL	0	-0.067	-0.034	15.827	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	80	PRO	0	0.022	-0.001	14.678	0.025	0.025	0.000	0.000	0.000	0.000
37	B	81	TYR	0	-0.035	-0.044	17.048	0.015	0.015	0.000	0.000	0.000	0.000
38	B	82	LYS	1	0.959	0.994	20.372	0.226	0.226	0.000	0.000	0.000	0.000
39	B	83	ALA	0	0.000	0.010	21.951	0.013	0.013	0.000	0.000	0.000	0.000
40	B	84	ASN	0	0.015	0.002	22.046	0.000	0.000	0.000	0.000	0.000	0.000
41	B	85	SER	0	-0.029	-0.024	24.983	0.012	0.012	0.000	0.000	0.000	0.000
42	B	86	SER	0	-0.001	-0.007	26.697	0.007	0.007	0.000	0.000	0.000	0.000
43	B	87	LYS	1	0.815	0.914	26.783	0.064	0.064	0.000	0.000	0.000	0.000
44	B	88	TYR	0	-0.082	-0.060	25.809	0.001	0.001	0.000	0.000	0.000	0.000
45	B	89	ASN	0	-0.044	-0.037	31.896	0.000	0.000	0.000	0.000	0.000	0.000
46	B	90	TYR	0	-0.053	-0.052	31.043	0.001	0.001	0.000	0.000	0.000	0.000
47	B	91	PRO	0	-0.011	-0.006	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	92	ASP	-1	-0.803	-0.834	28.676	-0.111	-0.111	0.000	0.000	0.000	0.000
49	B	93	ILE	0	-0.033	-0.037	22.645	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	94	LYS	1	0.813	0.924	21.574	0.171	0.171	0.000	0.000	0.000	0.000
51	B	95	THR	0	0.040	0.005	22.775	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	96	LYS	1	0.816	0.910	18.070	0.284	0.284	0.000	0.000	0.000	0.000
53	B	97	ASP	-1	-0.800	-0.871	20.959	-0.180	-0.180	0.000	0.000	0.000	0.000
54	B	98	SER	0	0.007	-0.011	20.988	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	99	SER	0	-0.076	-0.049	22.464	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	100	LEU	0	-0.020	-0.005	17.154	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	101	GLN	0	0.006	-0.001	17.026	0.013	0.013	0.000	0.000	0.000	0.000
58	B	102	TYR	0	-0.073	-0.047	12.018	-0.029	-0.029	0.000	0.000	0.000	0.000
59	B	103	VAL	0	-0.023	-0.010	11.305	-0.122	-0.122	0.000	0.000	0.000	0.000
60	B	104	ARG	1	0.823	0.892	13.345	0.332	0.332	0.000	0.000	0.000	0.000
61	B	105	SER	0	-0.029	-0.021	14.354	-0.039	-0.039	0.000	0.000	0.000	0.000
62	B	106	GLY	0	0.024	0.008	16.822	0.015	0.015	0.000	0.000	0.000	0.000
63	B	107	TYR	0	-0.069	-0.043	19.493	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	108	VAL	0	0.000	-0.006	21.044	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	109	ILE	0	-0.011	-0.013	23.543	0.008	0.008	0.000	0.000	0.000	0.000
66	B	110	ASP	-1	-0.742	-0.867	26.785	-0.058	-0.058	0.000	0.000	0.000	0.000
67	B	111	GLY	0	-0.015	-0.019	30.391	0.003	0.003	0.000	0.000	0.000	0.000
68	B	112	GLU	-1	-0.886	-0.930	32.139	-0.042	-0.042	0.000	0.000	0.000	0.000
69	B	113	HIS	0	-0.040	-0.012	31.635	0.003	0.003	0.000	0.000	0.000	0.000
70	B	114	SER	0	0.041	0.017	34.163	0.004	0.004	0.000	0.000	0.000	0.000
71	B	115	GLY	0	0.005	-0.008	35.653	0.001	0.001	0.000	0.000	0.000	0.000
72	B	116	SER	0	-0.034	-0.028	33.774	0.002	0.002	0.000	0.000	0.000	0.000
73	B	117	ASN	0	0.043	0.040	32.401	0.006	0.006	0.000	0.000	0.000	0.000
74	B	118	GLU	-1	-0.771	-0.866	26.149	-0.055	-0.055	0.000	0.000	0.000	0.000
75	B	119	LYS	1	0.812	0.908	27.727	0.058	0.058	0.000	0.000	0.000	0.000
76	B	120	GLY	0	0.049	0.018	25.064	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	121	TYR	0	-0.021	-0.008	19.474	0.010	0.010	0.000	0.000	0.000	0.000
78	B	122	VAL	0	0.013	0.003	18.892	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	123	TYR	0	-0.006	-0.011	14.936	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	124	TYR	0	0.024	0.000	7.901	0.050	0.050	0.000	0.000	0.000	0.000
81	B	125	LYS	1	0.796	0.884	9.875	0.521	0.521	0.000	0.000	0.000	0.000
82	B	126	GLY	0	0.047	0.023	8.655	0.182	0.182	0.000	0.000	0.000	0.000
83	B	127	ASN	0	-0.062	-0.031	7.467	-0.303	-0.303	0.000	0.000	0.000	0.000
84	B	128	SER	0	0.048	0.003	8.233	0.159	0.159	0.000	0.000	0.000	0.000
85	B	129	PRO	0	0.017	0.015	4.133	0.022	0.132	-0.001	-0.012	-0.098	0.000
86	B	130	ALA	0	-0.024	0.004	7.413	0.027	0.027	0.000	0.000	0.000	0.000
87	B	131	LYS	1	0.875	0.931	9.211	0.548	0.548	0.000	0.000	0.000	0.000
88	B	132	GLU	-1	-0.819	-0.872	11.460	-0.163	-0.163	0.000	0.000	0.000	0.000
89	B	133	LEU	0	0.011	-0.001	11.879	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	134	PRO	0	-0.012	0.011	16.163	0.022	0.022	0.000	0.000	0.000	0.000
91	B	135	VAL	0	0.028	-0.007	19.456	0.008	0.008	0.000	0.000	0.000	0.000
92	B	136	ASN	0	-0.067	-0.039	21.476	0.006	0.006	0.000	0.000	0.000	0.000
93	B	137	GLN	0	0.019	0.024	22.974	0.009	0.009	0.000	0.000	0.000	0.000
94	B	138	LEU	0	-0.029	0.003	22.733	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	139	LEU	0	-0.018	-0.012	20.090	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	140	THR	0	0.028	0.002	22.069	0.001	0.001	0.000	0.000	0.000	0.000
97	B	141	TYR	0	-0.067	-0.065	16.955	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	142	THR	0	0.039	0.026	21.274	0.010	0.010	0.000	0.000	0.000	0.000
99	B	143	GLY	0	0.008	-0.016	21.027	-0.020	-0.020	0.000	0.000	0.000	0.000
100	B	144	SER	0	-0.061	-0.009	20.958	0.018	0.018	0.000	0.000	0.000	0.000
101	B	145	TRP	0	-0.037	-0.030	20.159	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.772	-0.851	20.254	-0.157	-0.157	0.000	0.000	0.000	0.000
103	B	147	PHE	0	0.017	-0.007	20.707	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.027	0.002	21.411	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	149	SER	0	-0.037	-0.009	23.680	0.004	0.004	0.000	0.000	0.000	0.000
106	B	150	ASN	0	0.013	0.007	25.904	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	151	ALA	0	-0.010	0.035	27.144	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	152	ASN	0	-0.016	-0.020	30.195	0.009	0.009	0.000	0.000	0.000	0.000
109	B	153	LEU	0	0.015	-0.004	33.186	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	154	ASN	0	-0.059	-0.023	35.270	0.001	0.001	0.000	0.000	0.000	0.000
111	B	155	ASN	0	0.048	0.027	38.368	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	156	GLU	-1	-0.854	-0.931	40.055	0.004	0.004	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.760	-0.847	33.892	0.000	0.000	0.000	0.000	0.000	0.000
114	B	158	GLY	0	-0.039	-0.032	38.340	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	159	ARG	1	0.795	0.894	30.265	0.013	0.013	0.000	0.000	0.000	0.000
116	B	160	PRO	0	0.016	0.026	37.142	0.002	0.002	0.000	0.000	0.000	0.000
117	B	161	ASN	0	0.030	-0.001	39.058	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	162	TYR	0	0.006	-0.002	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	163	LEU	0	0.079	0.038	37.012	0.001	0.001	0.000	0.000	0.000	0.000
120	B	164	ASN	0	0.047	0.023	39.225	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	165	ASP	-1	-0.823	-0.886	41.030	-0.038	-0.038	0.000	0.000	0.000	0.000
122	B	166	ASP	-1	-0.847	-0.898	36.499	-0.044	-0.044	0.000	0.000	0.000	0.000
123	B	167	TYR	0	0.036	0.004	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	168	TYR	0	0.019	0.013	33.048	0.006	0.006	0.000	0.000	0.000	0.000
125	B	169	THR	0	0.020	0.028	33.146	0.004	0.004	0.000	0.000	0.000	0.000
126	B	170	LYS	1	0.807	0.879	35.843	0.043	0.043	0.000	0.000	0.000	0.000
127	B	171	ALA	0	-0.021	-0.011	36.833	0.000	0.000	0.000	0.000	0.000	0.000
128	B	172	ILE	0	0.017	0.017	34.031	0.001	0.001	0.000	0.000	0.000	0.000
129	B	173	GLY	0	0.079	0.045	31.725	0.003	0.003	0.000	0.000	0.000	0.000
130	B	174	LYS	1	0.788	0.904	32.681	0.016	0.016	0.000	0.000	0.000	0.000
131	B	175	ARG	1	0.898	0.924	34.088	0.013	0.013	0.000	0.000	0.000	0.000
132	B	176	VAL	0	-0.006	-0.001	29.207	0.002	0.002	0.000	0.000	0.000	0.000
133	B	177	GLY	0	-0.012	0.015	27.267	0.001	0.001	0.000	0.000	0.000	0.000
134	B	178	LEU	0	-0.019	-0.012	28.345	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	179	VAL	0	-0.008	-0.010	24.410	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	180	SER	0	-0.038	-0.037	23.993	0.005	0.005	0.000	0.000	0.000	0.000
137	B	181	GLY	0	0.045	0.011	26.415	0.003	0.003	0.000	0.000	0.000	0.000
138	B	182	ASP	-1	-0.795	-0.888	28.055	-0.057	-0.057	0.000	0.000	0.000	0.000
139	B	183	ALA	0	-0.027	-0.008	30.476	0.007	0.007	0.000	0.000	0.000	0.000
140	B	184	LYS	1	0.875	0.929	32.294	0.042	0.042	0.000	0.000	0.000	0.000
141	B	185	PRO	0	0.042	0.017	32.296	0.002	0.002	0.000	0.000	0.000	0.000
142	B	186	ALA	0	-0.006	0.001	34.277	0.001	0.001	0.000	0.000	0.000	0.000
143	B	187	LYS	1	0.785	0.875	36.554	0.043	0.043	0.000	0.000	0.000	0.000
144	B	188	HIS	1	0.766	0.851	31.513	0.056	0.056	0.000	0.000	0.000	0.000
145	B	189	LYS	1	0.942	0.958	28.089	0.099	0.099	0.000	0.000	0.000	0.000
146	B	190	TYR	0	0.040	0.027	25.097	0.002	0.002	0.000	0.000	0.000	0.000
147	B	191	THR	0	0.002	-0.001	24.778	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.080	-0.056	20.685	0.007	0.007	0.000	0.000	0.000	0.000
149	B	193	GLN	0	-0.035	-0.021	23.271	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	194	PHE	0	0.025	-0.002	18.691	0.004	0.004	0.000	0.000	0.000	0.000
151	B	195	GLU	-1	-0.796	-0.864	21.280	-0.101	-0.101	0.000	0.000	0.000	0.000
152	B	196	VAL	0	-0.031	-0.020	17.591	0.008	0.008	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.693	-0.815	20.534	-0.061	-0.061	0.000	0.000	0.000	0.000
154	B	198	PHE	0	0.031	0.010	14.890	0.009	0.009	0.000	0.000	0.000	0.000
155	B	199	ALA	0	-0.026	-0.010	19.604	0.006	0.006	0.000	0.000	0.000	0.000
156	B	200	THR	0	-0.075	-0.077	22.008	0.007	0.007	0.000	0.000	0.000	0.000
157	B	201	LYS	1	0.810	0.909	16.940	0.059	0.059	0.000	0.000	0.000	0.000
158	B	202	LYS	1	0.848	0.913	18.274	0.009	0.009	0.000	0.000	0.000	0.000
159	B	203	MET	0	0.014	0.017	14.940	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	204	THR	0	-0.048	-0.016	19.581	0.015	0.015	0.000	0.000	0.000	0.000
161	B	205	GLY	0	0.085	0.025	21.788	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	206	LYS	1	0.880	0.947	23.173	0.067	0.067	0.000	0.000	0.000	0.000
163	B	207	LEU	0	0.028	0.029	20.307	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	208	SER	0	0.047	0.017	24.441	0.010	0.010	0.000	0.000	0.000	0.000
165	B	209	ASP	-1	-0.758	-0.853	27.553	-0.072	-0.072	0.000	0.000	0.000	0.000
166	B	210	LYS	1	0.810	0.909	30.293	0.068	0.068	0.000	0.000	0.000	0.000
167	B	211	GLU	-1	-0.962	-0.981	32.551	-0.046	-0.046	0.000	0.000	0.000	0.000
168	B	212	LYS	1	0.938	0.972	32.670	0.032	0.032	0.000	0.000	0.000	0.000
169	B	213	THR	0	-0.017	-0.021	28.066	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	214	ILE	0	-0.035	-0.009	27.180	0.006	0.006	0.000	0.000	0.000	0.000
171	B	215	TYR	0	-0.009	-0.014	23.896	0.003	0.003	0.000	0.000	0.000	0.000
172	B	216	THR	0	0.011	0.019	25.296	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	217	VAL	0	-0.026	-0.008	19.726	0.004	0.004	0.000	0.000	0.000	0.000
174	B	218	ASN	0	-0.016	-0.020	20.648	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	219	ALA	0	-0.013	-0.006	15.842	0.009	0.009	0.000	0.000	0.000	0.000
176	B	220	ASP	-1	-0.783	-0.859	16.575	0.004	0.004	0.000	0.000	0.000	0.000
177	B	221	ILE	0	-0.016	-0.011	13.457	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	222	ARG	1	0.926	0.949	11.373	-0.132	-0.132	0.000	0.000	0.000	0.000
179	B	223	GLY	0	0.020	0.015	10.165	0.007	0.007	0.000	0.000	0.000	0.000
180	B	224	ASN	0	-0.029	-0.017	6.168	0.044	0.044	0.000	0.000	0.000	0.000
181	B	225	ARG	1	0.899	0.957	4.833	0.409	0.409	0.000	0.000	0.000	0.000
182	B	226	PHE	0	0.023	0.010	8.822	0.036	0.036	0.000	0.000	0.000	0.000
183	B	227	THR	0	-0.041	-0.026	11.438	0.008	0.008	0.000	0.000	0.000	0.000
184	B	228	GLY	0	0.037	0.014	13.644	0.001	0.001	0.000	0.000	0.000	0.000
185	B	229	ALA	0	-0.032	-0.005	17.286	0.009	0.009	0.000	0.000	0.000	0.000
186	B	230	ALA	0	0.013	-0.001	19.896	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	231	THR	0	-0.030	-0.008	21.778	0.011	0.011	0.000	0.000	0.000	0.000
188	B	232	ALA	0	0.008	0.003	25.579	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	233	SER	0	-0.044	-0.049	27.785	0.004	0.004	0.000	0.000	0.000	0.000
190	B	234	ASP	-1	-0.826	-0.903	30.553	-0.019	-0.019	0.000	0.000	0.000	0.000
191	B	235	LYS	1	0.836	0.901	28.829	0.006	0.006	0.000	0.000	0.000	0.000
192	B	236	ASN	0	-0.025	-0.001	33.257	0.006	0.006	0.000	0.000	0.000	0.000
193	B	237	LYS	1	0.902	0.931	32.608	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	238	GLY	0	0.041	0.041	35.508	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	239	LYS	1	0.822	0.909	38.753	0.004	0.004	0.000	0.000	0.000	0.000
196	B	240	GLY	0	0.049	0.045	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	241	GLU	-1	-0.910	-0.978	39.960	-0.020	-0.020	0.000	0.000	0.000	0.000
198	B	242	SER	0	-0.040	-0.027	39.282	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	243	TYR	0	-0.065	-0.049	32.697	0.000	0.000	0.000	0.000	0.000	0.000
200	B	244	ASN	0	0.011	-0.005	31.850	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	245	PHE	0	-0.035	-0.038	29.318	0.004	0.004	0.000	0.000	0.000	0.000
202	B	246	PHE	0	0.005	-0.001	26.450	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	247	SER	0	0.007	0.018	28.540	0.000	0.000	0.000	0.000	0.000	0.000
204	B	248	ALA	0	-0.040	-0.004	26.833	0.004	0.004	0.000	0.000	0.000	0.000
205	B	249	ASP	-1	-0.745	-0.857	25.138	-0.010	-0.010	0.000	0.000	0.000	0.000
206	B	250	SER	0	-0.040	-0.042	19.503	0.005	0.005	0.000	0.000	0.000	0.000
207	B	251	GLN	0	0.019	0.010	20.050	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	252	SER	0	0.009	0.001	15.772	0.013	0.013	0.000	0.000	0.000	0.000
209	B	253	LEU	0	-0.002	0.008	15.038	-0.016	-0.016	0.000	0.000	0.000	0.000
210	B	254	GLU	-1	-0.873	-0.936	8.817	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	255	GLY	0	0.045	0.011	9.478	-0.041	-0.041	0.000	0.000	0.000	0.000
212	B	256	GLY	0	-0.048	-0.011	7.874	0.046	0.046	0.000	0.000	0.000	0.000
213	B	257	PHE	0	0.045	0.014	8.853	0.003	0.003	0.000	0.000	0.000	0.000
214	B	258	TYR	0	-0.065	-0.040	6.323	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	259	GLY	0	0.068	0.040	10.716	0.076	0.076	0.000	0.000	0.000	0.000
216	B	260	PRO	0	-0.080	-0.058	12.680	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	261	LYS	1	0.832	0.887	13.901	0.224	0.224	0.000	0.000	0.000	0.000
218	B	262	ALA	0	0.020	0.008	13.699	0.030	0.030	0.000	0.000	0.000	0.000
219	B	263	GLU	-1	-0.768	-0.860	14.695	-0.298	-0.298	0.000	0.000	0.000	0.000
220	B	264	GLU	-1	-0.734	-0.847	14.480	-0.329	-0.329	0.000	0.000	0.000	0.000
221	B	265	MET	0	-0.033	-0.001	12.802	-0.024	-0.024	0.000	0.000	0.000	0.000
222	B	266	ALA	0	0.000	-0.008	11.717	0.020	0.020	0.000	0.000	0.000	0.000
223	B	267	GLY	0	0.014	0.002	11.011	-0.040	-0.040	0.000	0.000	0.000	0.000
224	B	268	LYS	1	0.806	0.911	9.615	0.123	0.123	0.000	0.000	0.000	0.000
225	B	269	PHE	0	0.008	0.008	14.219	0.019	0.019	0.000	0.000	0.000	0.000
226	B	270	VAL	0	0.014	0.008	16.315	-0.010	-0.010	0.000	0.000	0.000	0.000
227	B	271	ALA	0	0.009	0.041	19.039	0.011	0.011	0.000	0.000	0.000	0.000
228	B	272	ASN	0	0.020	-0.018	22.261	0.013	0.013	0.000	0.000	0.000	0.000
229	B	273	ASP	-1	-0.836	-0.895	23.434	0.020	0.020	0.000	0.000	0.000	0.000
230	B	274	LYS	1	0.885	0.948	20.014	-0.073	-0.073	0.000	0.000	0.000	0.000
231	B	275	SER	0	-0.004	-0.036	23.715	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	276	LEU	0	0.001	0.002	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	277	PHE	0	0.005	0.011	14.980	0.012	0.012	0.000	0.000	0.000	0.000
234	B	278	ALA	0	0.035	0.007	18.653	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	279	VAL	0	-0.017	-0.003	15.053	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	280	PHE	0	0.030	0.006	14.846	0.019	0.019	0.000	0.000	0.000	0.000
237	B	281	SER	0	-0.007	0.010	15.157	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	282	ALA	0	-0.012	-0.003	16.663	0.029	0.029	0.000	0.000	0.000	0.000
239	B	283	LYS	1	0.873	0.923	17.192	0.217	0.217	0.000	0.000	0.000	0.000
240	B	284	HIS	0	0.011	0.024	19.371	0.010	0.010	0.000	0.000	0.000	0.000
241	B	285	ASN	0	-0.022	-0.003	21.485	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)