FMO DATABASE

FMODB ID: 4J2LN

Calculation Name: 2CO6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CO6

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZRK3

Base Structure: X-ray

Registration Date: 2023-09-24

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2224995.474005
FMO2-HF: Nuclear repulsion	2143174.266652
FMO2-HF: Total energy	-81821.207352
FMO2-MP2: Total energy	-82060.81057

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:5:LEU)

Summations of interaction energy for fragment #1(B:5:LEU)

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.
-3.778	-0.953	3.385	-2.179	-4.031	-0.005

Interaction energy analysis for fragmet #1(B:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	7	SER	0	-0.009	-0.009	2.005	-1.695	0.216	2.716	-1.806	-2.821	0.002
4	B	8	ALA	0	0.031	0.018	2.836	-1.500	-0.688	0.670	-0.372	-1.111	-0.007
5	B	9	THR	0	0.002	-0.011	5.354	0.225	0.327	-0.001	-0.001	-0.099	0.000
6	B	10	LYS	1	0.839	0.929	6.798	0.754	0.754	0.000	0.000	0.000	0.000
7	B	11	LEU	0	0.000	0.007	10.418	0.105	0.105	0.000	0.000	0.000	0.000
8	B	12	PHE	0	-0.035	-0.031	12.834	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	13	SER	0	-0.004	-0.004	16.300	0.036	0.036	0.000	0.000	0.000	0.000
10	B	14	VAL	0	0.032	0.008	19.787	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	15	LYS	1	0.949	0.994	23.572	0.136	0.136	0.000	0.000	0.000	0.000
12	B	16	LEU	0	0.027	0.009	26.604	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	17	GLY	0	-0.063	-0.038	30.037	0.001	0.001	0.000	0.000	0.000	0.000
14	B	18	ALA	0	-0.018	-0.003	32.790	0.007	0.007	0.000	0.000	0.000	0.000
15	B	19	THR	0	0.035	0.023	31.614	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	20	ARG	1	0.782	0.886	33.734	0.067	0.067	0.000	0.000	0.000	0.000
17	B	21	VAL	0	-0.006	-0.001	36.800	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	22	ILE	0	0.015	0.017	39.439	0.001	0.001	0.000	0.000	0.000	0.000
19	B	23	TYR	0	-0.036	-0.035	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	24	HIS	0	0.078	0.034	44.876	0.003	0.003	0.000	0.000	0.000	0.000
21	B	25	ALA	0	0.009	0.019	48.389	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	26	GLY	0	0.018	0.009	50.607	0.000	0.000	0.000	0.000	0.000	0.000
23	B	27	THR	0	-0.071	-0.048	48.562	0.000	0.000	0.000	0.000	0.000	0.000
24	B	28	ALA	0	0.020	0.015	49.786	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.020	0.036	45.893	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	30	ALA	0	0.035	0.023	42.215	0.001	0.001	0.000	0.000	0.000	0.000
27	B	31	THR	0	-0.026	-0.029	39.695	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	32	LEU	0	0.007	0.002	32.953	0.002	0.002	0.000	0.000	0.000	0.000
29	B	33	SER	0	-0.061	-0.022	33.826	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.050	0.021	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	35	SER	0	-0.037	-0.049	27.591	0.008	0.008	0.000	0.000	0.000	0.000
32	B	36	ASN	0	0.014	0.001	22.893	-0.018	-0.018	0.000	0.000	0.000	0.000
33	B	37	PRO	0	-0.032	-0.005	20.997	0.006	0.006	0.000	0.000	0.000	0.000
34	B	38	GLN	0	0.014	0.017	18.027	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	39	ASN	0	0.022	0.014	19.641	0.050	0.050	0.000	0.000	0.000	0.000
36	B	40	TYR	0	0.038	-0.003	15.739	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	41	PRO	0	-0.027	-0.009	21.381	0.007	0.007	0.000	0.000	0.000	0.000
38	B	42	ILE	0	-0.011	0.003	21.189	-0.028	-0.028	0.000	0.000	0.000	0.000
39	B	43	LEU	0	0.005	0.004	23.702	0.025	0.025	0.000	0.000	0.000	0.000
40	B	44	VAL	0	-0.006	-0.010	25.294	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	45	GLN	0	0.036	0.016	27.979	0.007	0.007	0.000	0.000	0.000	0.000
42	B	46	SER	0	-0.014	0.007	30.100	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	47	SER	0	-0.053	-0.028	32.332	0.007	0.007	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.025	-0.004	34.542	0.000	0.000	0.000	0.000	0.000	0.000
45	B	49	LYS	1	0.887	0.972	32.995	0.108	0.108	0.000	0.000	0.000	0.000
46	B	50	ALA	0	0.103	0.042	37.542	0.002	0.002	0.000	0.000	0.000	0.000
47	B	51	ALA	0	0.031	0.003	38.475	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	52	ASP	-1	-0.751	-0.850	38.312	-0.072	-0.072	0.000	0.000	0.000	0.000
49	B	53	LYS	1	0.874	0.952	32.179	0.077	0.077	0.000	0.000	0.000	0.000
50	B	54	SER	0	-0.055	-0.029	34.184	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	55	SER	0	-0.010	-0.033	36.353	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	56	PRO	0	-0.042	-0.020	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	57	ALA	0	0.007	0.010	39.694	0.005	0.005	0.000	0.000	0.000	0.000
54	B	58	PRO	0	0.003	0.009	41.643	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.001	-0.020	41.500	0.002	0.002	0.000	0.000	0.000	0.000
56	B	60	LEU	0	0.001	0.007	39.938	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.023	-0.012	35.565	0.002	0.002	0.000	0.000	0.000	0.000
58	B	62	MET	0	-0.005	0.024	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	63	PRO	0	0.039	0.004	34.545	0.003	0.003	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.031	0.008	35.144	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	65	LEU	0	-0.020	-0.022	29.956	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	66	PHE	0	-0.017	-0.014	31.138	0.006	0.006	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.891	0.935	25.265	0.223	0.223	0.000	0.000	0.000	0.000
64	B	68	LEU	0	-0.026	0.011	27.014	0.013	0.013	0.000	0.000	0.000	0.000
65	B	69	GLU	-1	-0.741	-0.887	26.390	-0.232	-0.232	0.000	0.000	0.000	0.000
66	B	70	ALA	0	-0.016	0.009	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	71	ASN	0	-0.032	-0.029	24.038	0.010	0.010	0.000	0.000	0.000	0.000
68	B	72	GLN	0	0.010	0.038	26.007	0.011	0.011	0.000	0.000	0.000	0.000
69	B	73	GLN	0	0.032	0.007	28.613	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.020	-0.006	31.375	0.006	0.006	0.000	0.000	0.000	0.000
71	B	75	GLN	0	0.033	0.009	34.073	0.003	0.003	0.000	0.000	0.000	0.000
72	B	76	LEU	0	0.016	0.024	32.415	0.001	0.001	0.000	0.000	0.000	0.000
73	B	77	ARG	1	0.857	0.927	36.784	0.081	0.081	0.000	0.000	0.000	0.000
74	B	78	ILE	0	0.016	-0.002	37.092	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	79	VAL	0	-0.009	-0.010	41.008	0.004	0.004	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.895	0.954	43.985	0.051	0.051	0.000	0.000	0.000	0.000
77	B	81	THR	0	-0.015	-0.020	44.642	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.026	0.012	47.253	0.002	0.002	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.002	0.003	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	84	ASP	-1	-0.916	-0.957	50.214	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	85	MET	0	-0.050	-0.024	46.801	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	86	PRO	0	0.007	0.027	50.546	0.001	0.001	0.000	0.000	0.000	0.000
83	B	87	THR	0	0.030	-0.013	53.029	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	ASP	-1	-0.817	-0.877	55.201	-0.034	-0.034	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.837	0.877	50.896	0.035	0.035	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.742	-0.857	46.282	-0.049	-0.049	0.000	0.000	0.000	0.000
87	B	91	THR	0	-0.083	-0.055	45.455	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	LEU	0	-0.008	0.015	38.583	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	93	GLN	0	-0.039	-0.036	39.678	0.002	0.002	0.000	0.000	0.000	0.000
90	B	94	TRP	0	-0.049	-0.032	33.362	0.000	0.000	0.000	0.000	0.000	0.000
91	B	95	VAL	0	0.000	-0.001	34.304	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	96	CYS	0	-0.128	-0.049	27.484	0.001	0.001	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.065	0.016	28.290	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.892	0.957	25.211	0.166	0.166	0.000	0.000	0.000	0.000
95	B	99	ALA	0	0.005	0.004	23.077	0.004	0.004	0.000	0.000	0.000	0.000
96	B	100	VAL	0	0.015	-0.005	21.269	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.015	0.022	17.103	0.020	0.020	0.000	0.000	0.000	0.000
98	B	102	PRO	0	0.000	-0.009	18.529	0.019	0.019	0.000	0.000	0.000	0.000
99	B	103	GLU	-1	-0.859	-0.920	16.570	-0.464	-0.464	0.000	0.000	0.000	0.000
100	B	104	ASN	0	-0.083	-0.056	11.385	0.073	0.073	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.931	-0.965	14.374	-0.488	-0.488	0.000	0.000	0.000	0.000
102	B	106	PRO	0	-0.013	-0.001	12.122	-0.110	-0.110	0.000	0.000	0.000	0.000
103	B	107	SER	0	-0.030	-0.030	11.874	-0.096	-0.096	0.000	0.000	0.000	0.000
104	B	108	ASP	-1	-0.729	-0.853	8.092	-1.644	-1.644	0.000	0.000	0.000	0.000
105	B	109	THR	0	-0.010	-0.012	8.072	0.149	0.149	0.000	0.000	0.000	0.000
106	B	110	GLN	0	-0.050	-0.028	6.547	0.409	0.409	0.000	0.000	0.000	0.000
107	B	111	ALA	0	-0.018	0.001	6.292	0.257	0.257	0.000	0.000	0.000	0.000
108	B	112	LYS	1	0.818	0.906	7.925	0.603	0.603	0.000	0.000	0.000	0.000
109	B	113	GLY	0	0.056	0.031	10.037	0.126	0.126	0.000	0.000	0.000	0.000
110	B	114	ALA	0	-0.031	-0.008	9.871	-0.117	-0.117	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.072	-0.042	6.204	0.068	0.068	0.000	0.000	0.000	0.000
112	B	116	LEU	0	-0.010	0.001	6.094	0.159	0.159	0.000	0.000	0.000	0.000
113	B	117	ASP	-1	-0.770	-0.846	6.802	-1.256	-1.256	0.000	0.000	0.000	0.000
114	B	118	LEU	0	-0.032	-0.014	6.052	0.148	0.148	0.000	0.000	0.000	0.000
115	B	119	ASN	0	0.041	-0.002	10.116	-0.052	-0.052	0.000	0.000	0.000	0.000
116	B	120	LEU	0	-0.029	-0.009	13.134	0.043	0.043	0.000	0.000	0.000	0.000
117	B	121	SER	0	-0.032	-0.026	16.082	0.016	0.016	0.000	0.000	0.000	0.000
118	B	122	ILE	0	-0.011	0.009	19.202	0.010	0.010	0.000	0.000	0.000	0.000
119	B	123	ASN	0	0.002	-0.026	21.889	0.012	0.012	0.000	0.000	0.000	0.000
120	B	124	ALA	0	0.040	0.035	25.614	0.007	0.007	0.000	0.000	0.000	0.000
121	B	126	ASP	-1	-0.728	-0.876	30.759	-0.092	-0.092	0.000	0.000	0.000	0.000
122	B	127	LYS	1	0.814	0.920	33.295	0.063	0.063	0.000	0.000	0.000	0.000
123	B	128	LEU	0	0.000	0.012	36.740	0.001	0.001	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.011	-0.012	39.380	0.001	0.001	0.000	0.000	0.000	0.000
125	B	130	PHE	0	0.000	0.004	42.661	0.000	0.000	0.000	0.000	0.000	0.000
126	B	131	ARG	1	0.781	0.843	45.640	0.048	0.048	0.000	0.000	0.000	0.000
127	B	132	PRO	0	0.010	0.011	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	133	ASP	-1	-0.846	-0.918	52.391	-0.037	-0.037	0.000	0.000	0.000	0.000
129	B	134	ALA	0	0.010	-0.001	54.739	0.001	0.001	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.054	-0.006	51.116	0.002	0.002	0.000	0.000	0.000	0.000
131	B	136	LYS	1	0.815	0.897	52.662	0.034	0.034	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.029	0.027	52.636	0.001	0.001	0.000	0.000	0.000	0.000
133	B	138	THR	0	-0.050	-0.057	47.342	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	139	PRO	0	0.025	-0.004	44.702	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	GLU	-1	-0.866	-0.952	45.934	-0.033	-0.033	0.000	0.000	0.000	0.000
136	B	141	ASP	-1	-0.851	-0.892	47.830	-0.030	-0.030	0.000	0.000	0.000	0.000
137	B	142	VAL	0	-0.036	-0.023	50.752	0.002	0.002	0.000	0.000	0.000	0.000
138	B	143	ALA	0	0.064	0.016	47.181	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	GLY	0	0.005	0.004	49.172	0.001	0.001	0.000	0.000	0.000	0.000
140	B	145	ASN	0	-0.080	-0.043	51.606	0.003	0.003	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.056	-0.012	46.114	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	ARG	1	0.895	0.945	50.612	0.022	0.022	0.000	0.000	0.000	0.000
143	B	148	TRP	0	0.024	0.002	44.454	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	149	VAL	0	0.007	0.006	50.595	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	GLU	-1	-0.778	-0.873	49.031	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	151	THR	0	-0.039	-0.034	49.877	0.000	0.000	0.000	0.000	0.000	0.000
147	B	152	GLY	0	0.044	0.035	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	153	ASN	0	-0.007	-0.001	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	154	LYS	1	0.862	0.913	42.279	0.014	0.014	0.000	0.000	0.000	0.000
150	B	155	LEU	0	0.023	0.010	45.445	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.790	0.904	46.022	0.020	0.020	0.000	0.000	0.000	0.000
152	B	157	VAL	0	0.000	0.001	44.797	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	GLU	-1	-0.775	-0.868	48.119	-0.021	-0.021	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.008	-0.009	48.006	0.002	0.002	0.000	0.000	0.000	0.000
155	B	160	PRO	0	-0.036	-0.003	50.489	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	161	THR	0	-0.014	-0.028	50.487	0.000	0.000	0.000	0.000	0.000	0.000
157	B	162	PRO	0	0.055	0.026	51.576	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.039	0.013	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	164	TYR	0	-0.006	-0.016	42.963	0.000	0.000	0.000	0.000	0.000	0.000
160	B	165	MET	0	0.008	0.037	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	166	ASN	0	-0.032	-0.030	39.349	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.012	0.012	39.874	0.000	0.000	0.000	0.000	0.000	0.000
163	B	168	ALA	0	-0.037	-0.004	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.009	-0.012	36.552	0.000	0.000	0.000	0.000	0.000	0.000
165	B	170	VAL	0	0.037	0.008	38.858	0.000	0.000	0.000	0.000	0.000	0.000
166	B	171	THR	0	-0.058	-0.011	40.071	0.001	0.001	0.000	0.000	0.000	0.000
167	B	172	VAL	0	0.030	0.003	42.355	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	GLY	0	0.016	0.004	44.432	0.002	0.002	0.000	0.000	0.000	0.000
169	B	174	GLY	0	0.003	0.006	43.195	0.002	0.002	0.000	0.000	0.000	0.000
170	B	175	LYS	1	0.838	0.917	39.634	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	176	PRO	0	0.035	0.009	36.235	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	177	ILE	0	-0.036	-0.009	38.020	0.002	0.002	0.000	0.000	0.000	0.000
173	B	178	THR	0	-0.015	-0.011	32.971	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	179	GLY	0	-0.005	-0.009	33.719	0.001	0.001	0.000	0.000	0.000	0.000
175	B	180	LEU	0	-0.011	0.005	34.876	0.000	0.000	0.000	0.000	0.000	0.000
176	B	181	GLU	-1	-0.827	-0.906	36.012	-0.049	-0.049	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.022	0.004	37.194	0.000	0.000	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.032	0.012	40.792	0.000	0.000	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.024	-0.018	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	185	PRO	0	-0.012	0.009	46.029	0.002	0.002	0.000	0.000	0.000	0.000
181	B	186	PHE	0	-0.060	-0.023	49.398	0.000	0.000	0.000	0.000	0.000	0.000
182	B	187	ALA	0	-0.002	0.018	48.449	0.000	0.000	0.000	0.000	0.000	0.000
183	B	188	ASP	-1	-0.788	-0.901	48.811	-0.024	-0.024	0.000	0.000	0.000	0.000
184	B	189	LYS	1	0.769	0.869	40.597	0.038	0.038	0.000	0.000	0.000	0.000
185	B	190	THR	0	-0.002	-0.004	44.135	0.002	0.002	0.000	0.000	0.000	0.000
186	B	191	LEU	0	0.024	0.028	40.676	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	192	ASN	0	0.020	0.000	38.315	0.004	0.004	0.000	0.000	0.000	0.000
188	B	193	MET	0	0.035	0.030	41.609	0.000	0.000	0.000	0.000	0.000	0.000
189	B	194	PRO	0	0.026	0.032	39.807	0.001	0.001	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.001	-0.011	40.654	0.003	0.003	0.000	0.000	0.000	0.000
191	B	196	SER	0	-0.020	-0.002	42.308	0.002	0.002	0.000	0.000	0.000	0.000
192	B	197	ALA	0	0.020	-0.012	44.798	0.000	0.000	0.000	0.000	0.000	0.000
193	B	198	HIS	1	0.771	0.853	47.453	0.004	0.004	0.000	0.000	0.000	0.000
194	B	199	GLY	0	0.044	0.040	48.804	0.000	0.000	0.000	0.000	0.000	0.000
195	B	200	ASP	-1	-0.827	-0.905	49.425	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.054	-0.041	46.307	0.000	0.000	0.000	0.000	0.000	0.000
197	B	202	GLU	-1	-0.794	-0.866	43.381	-0.016	-0.016	0.000	0.000	0.000	0.000
198	B	203	TRP	0	-0.043	-0.033	43.340	0.000	0.000	0.000	0.000	0.000	0.000
199	B	204	ARG	1	0.898	0.938	40.432	0.021	0.021	0.000	0.000	0.000	0.000
200	B	205	VAL	0	0.006	-0.003	41.347	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	206	ILE	0	0.003	0.006	35.192	0.000	0.000	0.000	0.000	0.000	0.000
202	B	207	THR	0	0.057	0.033	39.414	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.739	-0.856	40.560	-0.050	-0.050	0.000	0.000	0.000	0.000
204	B	209	PHE	0	-0.030	-0.024	40.529	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	210	GLY	0	-0.033	-0.012	36.810	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	211	GLY	0	0.010	0.014	36.193	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.950	-0.993	36.954	-0.034	-0.034	0.000	0.000	0.000	0.000
208	B	213	SER	0	0.004	-0.005	39.771	0.000	0.000	0.000	0.000	0.000	0.000
209	B	214	HIS	0	-0.019	0.007	43.105	0.001	0.001	0.000	0.000	0.000	0.000
210	B	215	PRO	0	-0.061	-0.013	44.753	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	216	PHE	0	-0.019	-0.004	45.972	0.001	0.001	0.000	0.000	0.000	0.000
212	B	217	HIS	0	0.021	0.000	47.541	0.001	0.001	0.000	0.000	0.000	0.000
213	B	218	TYR	0	-0.015	-0.017	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	219	VAL	0	0.011	0.007	51.530	0.001	0.001	0.000	0.000	0.000	0.000
215	B	220	LEU	0	-0.062	-0.013	50.353	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:LEU)