FMO DATABASE

FMODB ID: KGY23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2223349.29771
FMO2-HF: Nuclear repulsion	2141528.546534
FMO2-HF: Total energy	-81820.751176
FMO2-MP2: Total energy	-82060.410696

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.
-4.7	-1.187	2.722	-2.454	-3.78	-0.007

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 : -0.002 / q_NPA : -0.005

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	0.026	0.025	2.101	-2.149	0.481	1.772	-1.763	-2.639	0.003
4	B	8	ALA	0	0.025	0.013	2.675	-2.090	-1.207	0.950	-0.691	-1.141	-0.010
5	B	9	THR	0	0.000	-0.019	5.454	0.292	0.292	0.000	0.000	0.000	0.000
6	B	10	LYS	1	0.846	0.945	6.931	0.652	0.652	0.000	0.000	0.000	0.000
7	B	11	LEU	0	-0.010	-0.003	10.556	0.086	0.086	0.000	0.000	0.000	0.000
8	B	12	PHE	0	-0.031	-0.030	13.139	-0.005	-0.005	0.000	0.000	0.000	0.000
9	B	13	SER	0	-0.005	-0.005	16.621	0.037	0.037	0.000	0.000	0.000	0.000
10	B	14	VAL	0	0.037	0.015	20.015	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	15	LYS	1	0.959	0.995	23.755	0.130	0.130	0.000	0.000	0.000	0.000
12	B	16	LEU	0	0.022	0.006	26.695	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	17	GLY	0	-0.083	-0.041	30.075	0.003	0.003	0.000	0.000	0.000	0.000
14	B	18	ALA	0	-0.001	-0.001	33.142	0.007	0.007	0.000	0.000	0.000	0.000
15	B	19	THR	0	0.063	0.037	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	20	ARG	1	0.837	0.926	33.626	0.060	0.060	0.000	0.000	0.000	0.000
17	B	21	VAL	0	0.013	0.004	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	22	ILE	0	0.000	0.008	39.420	0.001	0.001	0.000	0.000	0.000	0.000
19	B	23	TYR	0	0.002	0.000	43.182	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	24	HIS	0	0.073	0.030	45.083	0.003	0.003	0.000	0.000	0.000	0.000
21	B	25	ALA	0	0.019	0.015	48.640	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	26	GLY	0	0.054	0.019	51.079	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	27	THR	0	-0.075	-0.034	48.933	0.000	0.000	0.000	0.000	0.000	0.000
24	B	28	ALA	0	-0.029	-0.019	49.214	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.001	0.020	45.769	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	30	ALA	0	0.017	0.001	42.219	0.002	0.002	0.000	0.000	0.000	0.000
27	B	31	THR	0	-0.031	-0.018	39.748	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	32	LEU	0	-0.005	0.000	33.216	0.003	0.003	0.000	0.000	0.000	0.000
29	B	33	SER	0	-0.047	-0.030	33.521	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.051	0.016	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	35	SER	0	-0.038	-0.039	27.661	0.005	0.005	0.000	0.000	0.000	0.000
32	B	36	ASN	0	-0.006	-0.014	23.023	-0.016	-0.016	0.000	0.000	0.000	0.000
33	B	37	PRO	0	-0.015	0.012	21.070	0.004	0.004	0.000	0.000	0.000	0.000
34	B	38	GLN	0	0.018	0.019	18.112	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	39	ASN	0	0.020	0.002	19.564	0.049	0.049	0.000	0.000	0.000	0.000
36	B	40	TYR	0	0.026	0.001	15.947	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	41	PRO	0	-0.017	-0.008	21.692	0.009	0.009	0.000	0.000	0.000	0.000
38	B	42	ILE	0	-0.005	0.013	21.346	-0.025	-0.025	0.000	0.000	0.000	0.000
39	B	43	LEU	0	-0.023	-0.015	23.878	0.024	0.024	0.000	0.000	0.000	0.000
40	B	44	VAL	0	0.017	-0.001	25.725	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	45	GLN	0	0.039	0.021	28.338	0.010	0.010	0.000	0.000	0.000	0.000
42	B	46	SER	0	0.016	0.008	30.255	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	47	SER	0	-0.060	-0.026	32.910	0.006	0.006	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.046	0.009	35.055	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	49	LYS	1	0.890	0.966	33.208	0.104	0.104	0.000	0.000	0.000	0.000
46	B	50	ALA	0	0.090	0.031	37.615	0.002	0.002	0.000	0.000	0.000	0.000
47	B	51	ALA	0	0.028	0.005	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	52	ASP	-1	-0.776	-0.864	38.740	-0.066	-0.066	0.000	0.000	0.000	0.000
49	B	53	LYS	1	0.881	0.947	32.616	0.069	0.069	0.000	0.000	0.000	0.000
50	B	54	SER	0	-0.061	-0.026	34.490	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	55	SER	0	-0.005	-0.029	36.662	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	56	PRO	0	-0.054	-0.015	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	57	ALA	0	0.022	0.012	40.154	0.005	0.005	0.000	0.000	0.000	0.000
54	B	58	PRO	0	0.001	0.012	42.126	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.007	-0.013	41.534	0.002	0.002	0.000	0.000	0.000	0.000
56	B	60	LEU	0	0.004	0.008	40.273	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.013	-0.002	35.703	0.003	0.003	0.000	0.000	0.000	0.000
58	B	62	MET	0	-0.014	0.024	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	63	PRO	0	0.032	-0.010	34.925	0.003	0.003	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.031	0.013	35.417	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	65	LEU	0	-0.024	-0.027	30.025	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	66	PHE	0	0.003	0.001	31.399	0.004	0.004	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.897	0.945	25.575	0.219	0.219	0.000	0.000	0.000	0.000
64	B	68	LEU	0	-0.008	0.019	27.437	0.010	0.010	0.000	0.000	0.000	0.000
65	B	69	GLU	-1	-0.768	-0.911	26.692	-0.225	-0.225	0.000	0.000	0.000	0.000
66	B	70	ALA	0	-0.004	0.015	24.228	0.001	0.001	0.000	0.000	0.000	0.000
67	B	71	ASN	0	-0.038	-0.029	24.200	0.014	0.014	0.000	0.000	0.000	0.000
68	B	72	GLN	0	0.010	0.033	26.240	0.010	0.010	0.000	0.000	0.000	0.000
69	B	73	GLN	0	0.022	0.012	28.844	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.022	-0.011	31.395	0.007	0.007	0.000	0.000	0.000	0.000
71	B	75	GLN	0	0.012	0.001	33.815	0.002	0.002	0.000	0.000	0.000	0.000
72	B	76	LEU	0	0.005	0.019	32.472	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	ARG	1	0.906	0.956	36.859	0.078	0.078	0.000	0.000	0.000	0.000
74	B	78	ILE	0	0.006	-0.003	37.574	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	79	VAL	0	0.001	-0.009	41.239	0.004	0.004	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.924	0.971	44.271	0.049	0.049	0.000	0.000	0.000	0.000
77	B	81	THR	0	-0.050	-0.039	44.836	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.040	0.010	47.575	0.002	0.002	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.021	-0.006	49.180	0.000	0.000	0.000	0.000	0.000	0.000
80	B	84	ASP	-1	-0.939	-0.971	50.075	-0.039	-0.039	0.000	0.000	0.000	0.000
81	B	85	MET	0	-0.067	-0.023	46.801	0.000	0.000	0.000	0.000	0.000	0.000
82	B	86	PRO	0	0.049	0.037	50.489	0.002	0.002	0.000	0.000	0.000	0.000
83	B	87	THR	0	0.004	-0.021	53.069	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	ASP	-1	-0.814	-0.872	55.462	-0.031	-0.031	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.847	0.879	50.970	0.033	0.033	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.785	-0.881	46.431	-0.045	-0.045	0.000	0.000	0.000	0.000
87	B	91	THR	0	-0.022	-0.016	45.470	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	LEU	0	-0.027	0.004	38.773	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	93	GLN	0	-0.033	-0.031	40.030	0.002	0.002	0.000	0.000	0.000	0.000
90	B	94	TRP	0	-0.022	-0.020	33.352	0.001	0.001	0.000	0.000	0.000	0.000
91	B	95	VAL	0	0.033	0.026	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	96	CYS	0	-0.128	-0.061	27.256	0.001	0.001	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.059	0.020	28.143	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.889	0.946	25.293	0.159	0.159	0.000	0.000	0.000	0.000
95	B	99	ALA	0	0.001	-0.001	23.285	0.003	0.003	0.000	0.000	0.000	0.000
96	B	100	VAL	0	-0.008	-0.019	21.391	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.011	0.019	17.185	0.020	0.020	0.000	0.000	0.000	0.000
98	B	102	PRO	0	-0.007	-0.006	18.907	0.018	0.018	0.000	0.000	0.000	0.000
99	B	103	GLU	-1	-0.886	-0.937	17.252	-0.449	-0.449	0.000	0.000	0.000	0.000
100	B	104	ASN	0	-0.071	-0.060	11.761	0.055	0.055	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.935	-0.963	14.455	-0.499	-0.499	0.000	0.000	0.000	0.000
102	B	106	PRO	0	0.013	0.004	12.400	-0.118	-0.118	0.000	0.000	0.000	0.000
103	B	107	SER	0	-0.043	-0.034	12.649	-0.060	-0.060	0.000	0.000	0.000	0.000
104	B	108	ASP	-1	-0.749	-0.858	8.249	-1.753	-1.753	0.000	0.000	0.000	0.000
105	B	109	THR	0	0.011	-0.004	7.948	0.123	0.123	0.000	0.000	0.000	0.000
106	B	110	GLN	0	-0.041	-0.016	6.475	0.412	0.412	0.000	0.000	0.000	0.000
107	B	111	ALA	0	-0.013	0.004	6.338	0.290	0.290	0.000	0.000	0.000	0.000
108	B	112	LYS	1	0.802	0.890	7.983	0.722	0.722	0.000	0.000	0.000	0.000
109	B	113	GLY	0	0.058	0.034	9.777	0.142	0.142	0.000	0.000	0.000	0.000
110	B	114	ALA	0	-0.043	-0.010	9.471	-0.084	-0.084	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.055	-0.047	6.493	0.051	0.051	0.000	0.000	0.000	0.000
112	B	116	LEU	0	-0.020	-0.010	6.222	0.172	0.172	0.000	0.000	0.000	0.000
113	B	117	ASP	-1	-0.797	-0.874	7.103	-1.181	-1.181	0.000	0.000	0.000	0.000
114	B	118	LEU	0	-0.010	0.006	6.284	0.178	0.178	0.000	0.000	0.000	0.000
115	B	119	ASN	0	0.057	0.010	10.260	-0.056	-0.056	0.000	0.000	0.000	0.000
116	B	120	LEU	0	-0.041	-0.013	13.529	0.047	0.047	0.000	0.000	0.000	0.000
117	B	121	SER	0	0.004	0.003	16.330	0.009	0.009	0.000	0.000	0.000	0.000
118	B	122	ILE	0	-0.013	0.003	19.133	0.011	0.011	0.000	0.000	0.000	0.000
119	B	123	ASN	0	-0.009	-0.028	21.817	0.011	0.011	0.000	0.000	0.000	0.000
120	B	124	ALA	0	0.028	0.031	25.484	0.006	0.006	0.000	0.000	0.000	0.000
121	B	126	ASP	-1	-0.765	-0.876	30.694	-0.091	-0.091	0.000	0.000	0.000	0.000
122	B	127	LYS	1	0.807	0.903	33.644	0.056	0.056	0.000	0.000	0.000	0.000
123	B	128	LEU	0	0.010	0.010	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.009	-0.012	39.638	0.001	0.001	0.000	0.000	0.000	0.000
125	B	130	PHE	0	0.009	0.007	42.876	0.000	0.000	0.000	0.000	0.000	0.000
126	B	131	ARG	1	0.786	0.846	45.693	0.044	0.044	0.000	0.000	0.000	0.000
127	B	132	PRO	0	-0.003	0.001	48.953	0.000	0.000	0.000	0.000	0.000	0.000
128	B	133	ASP	-1	-0.867	-0.938	52.482	-0.036	-0.036	0.000	0.000	0.000	0.000
129	B	134	ALA	0	-0.012	-0.008	55.042	0.001	0.001	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.038	-0.004	51.456	0.002	0.002	0.000	0.000	0.000	0.000
131	B	136	LYS	1	0.847	0.926	53.108	0.031	0.031	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.030	0.023	53.014	0.001	0.001	0.000	0.000	0.000	0.000
133	B	138	THR	0	-0.062	-0.058	47.661	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	139	PRO	0	0.039	0.003	45.215	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	GLU	-1	-0.883	-0.961	46.032	-0.029	-0.029	0.000	0.000	0.000	0.000
136	B	141	ASP	-1	-0.843	-0.894	47.938	-0.027	-0.027	0.000	0.000	0.000	0.000
137	B	142	VAL	0	-0.023	-0.024	50.983	0.002	0.002	0.000	0.000	0.000	0.000
138	B	143	ALA	0	0.023	0.017	47.374	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	GLY	0	0.015	0.005	49.411	0.001	0.001	0.000	0.000	0.000	0.000
140	B	145	ASN	0	-0.057	-0.037	51.859	0.002	0.002	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.076	-0.015	46.566	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	ARG	1	0.909	0.956	51.001	0.019	0.019	0.000	0.000	0.000	0.000
143	B	148	TRP	0	0.011	0.000	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	149	VAL	0	0.010	0.009	50.862	0.001	0.001	0.000	0.000	0.000	0.000
145	B	150	GLU	-1	-0.818	-0.901	49.718	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	151	THR	0	-0.034	-0.024	50.396	0.000	0.000	0.000	0.000	0.000	0.000
147	B	152	GLY	0	0.033	0.023	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	153	ASN	0	0.000	0.001	44.860	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	154	LYS	1	0.871	0.925	42.530	0.010	0.010	0.000	0.000	0.000	0.000
150	B	155	LEU	0	0.011	0.003	45.378	0.001	0.001	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.809	0.905	46.120	0.016	0.016	0.000	0.000	0.000	0.000
152	B	157	VAL	0	0.005	0.006	45.140	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	GLU	-1	-0.784	-0.883	48.342	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.009	-0.007	48.076	0.002	0.002	0.000	0.000	0.000	0.000
155	B	160	PRO	0	-0.046	-0.013	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	161	THR	0	-0.013	-0.027	50.503	0.000	0.000	0.000	0.000	0.000	0.000
157	B	162	PRO	0	0.053	0.023	51.762	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.036	0.009	47.450	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	164	TYR	0	-0.018	-0.018	43.125	0.001	0.001	0.000	0.000	0.000	0.000
160	B	165	MET	0	-0.016	0.021	44.446	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	166	ASN	0	-0.005	-0.013	39.126	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.045	0.029	40.133	0.000	0.000	0.000	0.000	0.000	0.000
163	B	168	ALA	0	-0.016	0.003	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.008	-0.015	36.747	0.001	0.001	0.000	0.000	0.000	0.000
165	B	170	VAL	0	0.042	0.017	39.129	0.000	0.000	0.000	0.000	0.000	0.000
166	B	171	THR	0	-0.047	-0.007	40.020	0.002	0.002	0.000	0.000	0.000	0.000
167	B	172	VAL	0	0.036	0.010	42.373	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	GLY	0	0.006	-0.001	44.233	0.002	0.002	0.000	0.000	0.000	0.000
169	B	174	GLY	0	0.020	0.012	42.870	0.002	0.002	0.000	0.000	0.000	0.000
170	B	175	LYS	1	0.831	0.915	39.742	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	176	PRO	0	0.026	0.003	36.065	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	177	ILE	0	-0.021	0.002	38.194	0.002	0.002	0.000	0.000	0.000	0.000
173	B	178	THR	0	-0.013	-0.011	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	179	GLY	0	-0.013	-0.016	33.787	0.000	0.000	0.000	0.000	0.000	0.000
175	B	180	LEU	0	-0.010	0.006	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	181	GLU	-1	-0.838	-0.906	36.188	-0.043	-0.043	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.040	-0.028	37.707	0.000	0.000	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.038	0.011	40.755	0.000	0.000	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.027	-0.014	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	185	PRO	0	-0.001	0.018	46.080	0.002	0.002	0.000	0.000	0.000	0.000
181	B	186	PHE	0	-0.065	-0.026	49.521	0.000	0.000	0.000	0.000	0.000	0.000
182	B	187	ALA	0	0.012	0.021	48.428	0.000	0.000	0.000	0.000	0.000	0.000
183	B	188	ASP	-1	-0.785	-0.909	49.068	-0.021	-0.021	0.000	0.000	0.000	0.000
184	B	189	LYS	1	0.770	0.875	40.683	0.034	0.034	0.000	0.000	0.000	0.000
185	B	190	THR	0	-0.016	-0.008	44.526	0.002	0.002	0.000	0.000	0.000	0.000
186	B	191	LEU	0	0.017	0.023	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	192	ASN	0	0.010	-0.003	38.399	0.003	0.003	0.000	0.000	0.000	0.000
188	B	193	MET	0	0.035	0.027	41.302	0.000	0.000	0.000	0.000	0.000	0.000
189	B	194	PRO	0	0.025	0.025	39.961	0.001	0.001	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.007	-0.007	40.991	0.003	0.003	0.000	0.000	0.000	0.000
191	B	196	SER	0	-0.004	0.015	42.940	0.002	0.002	0.000	0.000	0.000	0.000
192	B	197	ALA	0	0.037	-0.006	45.317	0.000	0.000	0.000	0.000	0.000	0.000
193	B	198	HIS	1	0.772	0.883	47.705	0.001	0.001	0.000	0.000	0.000	0.000
194	B	199	GLY	0	0.063	0.031	48.847	0.001	0.001	0.000	0.000	0.000	0.000
195	B	200	ASP	-1	-0.841	-0.916	49.344	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.064	-0.041	46.388	0.000	0.000	0.000	0.000	0.000	0.000
197	B	202	GLU	-1	-0.794	-0.885	43.451	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	203	TRP	0	-0.049	-0.040	43.482	0.000	0.000	0.000	0.000	0.000	0.000
199	B	204	ARG	1	0.921	0.969	40.478	0.017	0.017	0.000	0.000	0.000	0.000
200	B	205	VAL	0	0.001	-0.010	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.042	-0.026	35.729	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	207	THR	0	0.033	0.016	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.759	-0.873	40.646	-0.046	-0.046	0.000	0.000	0.000	0.000
204	B	209	PHE	0	-0.030	-0.025	40.488	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	210	GLY	0	-0.051	-0.014	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	211	GLY	0	0.011	0.015	36.689	0.000	0.000	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.949	-0.980	36.486	-0.030	-0.030	0.000	0.000	0.000	0.000
208	B	213	SER	0	0.020	0.008	39.953	0.000	0.000	0.000	0.000	0.000	0.000
209	B	214	HIS	0	-0.023	-0.004	43.163	0.001	0.001	0.000	0.000	0.000	0.000
210	B	215	PRO	0	-0.056	-0.016	44.724	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	216	PHE	0	-0.036	-0.009	46.008	0.001	0.001	0.000	0.000	0.000	0.000
212	B	217	HIS	0	0.033	0.005	47.608	0.001	0.001	0.000	0.000	0.000	0.000
213	B	218	TYR	0	0.004	-0.003	50.508	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	219	VAL	0	0.012	0.008	51.743	0.001	0.001	0.000	0.000	0.000	0.000
215	B	220	LEU	0	-0.049	-0.014	50.268	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)