FMO DATABASE

FMODB ID: QVRNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2223215.997973
FMO2-HF: Nuclear repulsion	2141396.306224
FMO2-HF: Total energy	-81819.691749
FMO2-MP2: Total energy	-82059.402937

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.
-5.162	-1.349	1.19	-1.908	-3.095	-0.014

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 : -0.030 / q_NPA : -0.033

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	0.023	0.034	2.514	-1.533	0.968	0.342	-1.046	-1.798	-0.001
4	B	8	ALA	0	0.043	0.029	2.607	-3.101	-1.869	0.849	-0.862	-1.219	-0.013
5	B	9	THR	0	0.004	-0.014	5.375	0.214	0.294	-0.001	0.000	-0.078	0.000
6	B	10	LYS	1	0.899	0.983	7.168	0.692	0.692	0.000	0.000	0.000	0.000
7	B	11	LEU	0	-0.007	-0.006	10.695	0.056	0.056	0.000	0.000	0.000	0.000
8	B	12	PHE	0	-0.042	-0.035	13.302	0.020	0.020	0.000	0.000	0.000	0.000
9	B	13	SER	0	-0.010	-0.007	16.815	0.028	0.028	0.000	0.000	0.000	0.000
10	B	14	VAL	0	0.045	0.017	20.158	0.003	0.003	0.000	0.000	0.000	0.000
11	B	15	LYS	1	0.956	0.992	23.917	0.168	0.168	0.000	0.000	0.000	0.000
12	B	16	LEU	0	0.025	0.005	26.814	0.003	0.003	0.000	0.000	0.000	0.000
13	B	17	GLY	0	-0.085	-0.040	30.188	0.000	0.000	0.000	0.000	0.000	0.000
14	B	18	ALA	0	-0.002	-0.002	33.223	0.006	0.006	0.000	0.000	0.000	0.000
15	B	19	THR	0	0.068	0.040	31.416	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	20	ARG	1	0.861	0.939	33.644	0.101	0.101	0.000	0.000	0.000	0.000
17	B	21	VAL	0	0.026	0.011	36.907	0.000	0.000	0.000	0.000	0.000	0.000
18	B	22	ILE	0	-0.002	0.008	39.500	0.001	0.001	0.000	0.000	0.000	0.000
19	B	23	TYR	0	-0.011	0.000	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	24	HIS	0	0.062	0.022	45.195	0.004	0.004	0.000	0.000	0.000	0.000
21	B	25	ALA	0	0.006	0.007	48.744	0.000	0.000	0.000	0.000	0.000	0.000
22	B	26	GLY	0	0.066	0.028	51.205	0.000	0.000	0.000	0.000	0.000	0.000
23	B	27	THR	0	-0.090	-0.037	48.782	0.000	0.000	0.000	0.000	0.000	0.000
24	B	28	ALA	0	-0.015	-0.022	49.334	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	29	GLY	0	-0.021	0.002	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	30	ALA	0	0.031	0.015	42.313	0.001	0.001	0.000	0.000	0.000	0.000
27	B	31	THR	0	-0.068	-0.041	40.010	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	32	LEU	0	0.039	0.025	33.368	0.001	0.001	0.000	0.000	0.000	0.000
29	B	33	SER	0	-0.044	-0.007	33.590	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.054	0.016	28.816	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	35	SER	0	-0.030	-0.032	28.068	0.009	0.009	0.000	0.000	0.000	0.000
32	B	36	ASN	0	0.002	-0.007	23.013	-0.032	-0.032	0.000	0.000	0.000	0.000
33	B	37	PRO	0	-0.020	0.014	21.296	0.008	0.008	0.000	0.000	0.000	0.000
34	B	38	GLN	0	0.010	0.011	18.254	-0.042	-0.042	0.000	0.000	0.000	0.000
35	B	39	ASN	0	0.021	-0.003	19.614	0.050	0.050	0.000	0.000	0.000	0.000
36	B	40	TYR	0	0.034	0.014	16.119	0.008	0.008	0.000	0.000	0.000	0.000
37	B	41	PRO	0	0.003	-0.001	21.607	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	42	ILE	0	-0.012	0.008	21.193	-0.021	-0.021	0.000	0.000	0.000	0.000
39	B	43	LEU	0	-0.027	-0.021	23.751	0.025	0.025	0.000	0.000	0.000	0.000
40	B	44	VAL	0	0.016	0.000	25.636	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	45	GLN	0	-0.005	-0.009	28.289	0.016	0.016	0.000	0.000	0.000	0.000
42	B	46	SER	0	0.009	0.007	30.292	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	47	SER	0	-0.051	-0.020	32.865	0.008	0.008	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.037	0.004	35.174	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	49	LYS	1	0.887	0.966	33.365	0.124	0.124	0.000	0.000	0.000	0.000
46	B	50	ALA	0	0.091	0.034	37.711	0.001	0.001	0.000	0.000	0.000	0.000
47	B	51	ALA	0	0.026	0.003	38.655	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	52	ASP	-1	-0.782	-0.862	38.713	-0.088	-0.088	0.000	0.000	0.000	0.000
49	B	53	LYS	1	0.882	0.945	32.187	0.113	0.113	0.000	0.000	0.000	0.000
50	B	54	SER	0	-0.038	-0.019	34.439	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	55	SER	0	-0.024	-0.038	36.627	0.000	0.000	0.000	0.000	0.000	0.000
52	B	56	PRO	0	-0.045	-0.014	39.238	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	57	ALA	0	0.022	0.011	40.161	0.005	0.005	0.000	0.000	0.000	0.000
54	B	58	PRO	0	-0.001	0.013	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.014	-0.008	41.692	0.002	0.002	0.000	0.000	0.000	0.000
56	B	60	LEU	0	-0.006	0.001	40.320	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.009	0.003	35.770	0.001	0.001	0.000	0.000	0.000	0.000
58	B	62	MET	0	-0.006	0.039	38.549	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	63	PRO	0	0.027	-0.026	34.942	0.002	0.002	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.030	0.013	35.397	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	65	LEU	0	-0.017	-0.022	29.902	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	66	PHE	0	0.003	-0.001	31.269	0.007	0.007	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.984	0.997	24.789	0.180	0.180	0.000	0.000	0.000	0.000
64	B	68	LEU	0	-0.022	0.003	27.284	0.010	0.010	0.000	0.000	0.000	0.000
65	B	69	GLU	-1	-0.847	-0.942	26.578	-0.184	-0.184	0.000	0.000	0.000	0.000
66	B	70	ALA	0	-0.016	0.003	24.139	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	71	ASN	0	-0.039	-0.025	24.360	0.006	0.006	0.000	0.000	0.000	0.000
68	B	72	GLN	0	0.017	0.032	26.361	0.008	0.008	0.000	0.000	0.000	0.000
69	B	73	GLN	0	0.014	-0.003	28.988	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.047	-0.027	31.583	0.011	0.011	0.000	0.000	0.000	0.000
71	B	75	GLN	0	0.023	0.009	34.000	0.000	0.000	0.000	0.000	0.000	0.000
72	B	76	LEU	0	-0.001	0.015	32.607	0.002	0.002	0.000	0.000	0.000	0.000
73	B	77	ARG	1	0.929	0.961	37.005	0.086	0.086	0.000	0.000	0.000	0.000
74	B	78	ILE	0	0.009	0.005	37.714	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	79	VAL	0	-0.002	-0.006	41.418	0.004	0.004	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.946	0.984	44.397	0.059	0.059	0.000	0.000	0.000	0.000
77	B	81	THR	0	-0.039	-0.039	44.604	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.029	0.005	47.650	0.003	0.003	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.031	-0.015	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	84	ASP	-1	-0.946	-0.972	50.227	-0.050	-0.050	0.000	0.000	0.000	0.000
81	B	85	MET	0	-0.081	-0.032	46.515	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	86	PRO	0	0.069	0.039	50.585	0.002	0.002	0.000	0.000	0.000	0.000
83	B	87	THR	0	-0.009	-0.019	53.156	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	ASP	-1	-0.817	-0.886	55.556	-0.048	-0.048	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.842	0.894	51.041	0.051	0.051	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.784	-0.882	46.377	-0.070	-0.070	0.000	0.000	0.000	0.000
87	B	91	THR	0	-0.014	-0.009	45.295	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	LEU	0	-0.044	-0.009	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	93	GLN	0	-0.017	-0.011	39.972	0.004	0.004	0.000	0.000	0.000	0.000
90	B	94	TRP	0	-0.025	-0.025	33.615	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	95	VAL	0	0.033	0.029	34.468	0.001	0.001	0.000	0.000	0.000	0.000
92	B	96	CYS	0	-0.120	-0.058	27.367	0.003	0.003	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.059	0.019	28.196	0.004	0.004	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.932	0.974	25.121	0.177	0.177	0.000	0.000	0.000	0.000
95	B	99	ALA	0	-0.004	-0.004	23.413	0.009	0.009	0.000	0.000	0.000	0.000
96	B	100	VAL	0	-0.006	-0.019	21.182	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.011	0.014	17.049	0.027	0.027	0.000	0.000	0.000	0.000
98	B	102	PRO	0	-0.017	-0.007	18.960	0.019	0.019	0.000	0.000	0.000	0.000
99	B	103	GLU	-1	-0.924	-0.957	17.317	-0.393	-0.393	0.000	0.000	0.000	0.000
100	B	104	ASN	0	-0.086	-0.074	11.863	0.043	0.043	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.929	-0.962	14.582	-0.299	-0.299	0.000	0.000	0.000	0.000
102	B	106	PRO	0	0.008	0.007	12.713	-0.090	-0.090	0.000	0.000	0.000	0.000
103	B	107	SER	0	-0.049	-0.041	12.990	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	108	ASP	-1	-0.755	-0.859	8.445	-0.548	-0.548	0.000	0.000	0.000	0.000
105	B	109	THR	0	0.008	-0.006	8.472	0.106	0.106	0.000	0.000	0.000	0.000
106	B	110	GLN	0	-0.041	-0.016	6.501	0.513	0.513	0.000	0.000	0.000	0.000
107	B	111	ALA	0	-0.011	-0.003	6.410	-0.080	-0.080	0.000	0.000	0.000	0.000
108	B	112	LYS	1	0.812	0.901	8.175	-0.515	-0.515	0.000	0.000	0.000	0.000
109	B	113	GLY	0	0.059	0.036	9.715	0.033	0.033	0.000	0.000	0.000	0.000
110	B	114	ALA	0	-0.037	-0.008	9.384	-0.077	-0.077	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.065	-0.053	6.632	-0.037	-0.037	0.000	0.000	0.000	0.000
112	B	116	LEU	0	-0.015	-0.013	6.072	0.146	0.146	0.000	0.000	0.000	0.000
113	B	117	ASP	-1	-0.832	-0.897	7.278	-0.980	-0.980	0.000	0.000	0.000	0.000
114	B	118	LEU	0	0.001	0.004	6.499	0.143	0.143	0.000	0.000	0.000	0.000
115	B	119	ASN	0	0.090	0.019	10.174	-0.050	-0.050	0.000	0.000	0.000	0.000
116	B	120	LEU	0	-0.057	-0.019	13.515	0.031	0.031	0.000	0.000	0.000	0.000
117	B	121	SER	0	-0.006	0.004	16.330	0.024	0.024	0.000	0.000	0.000	0.000
118	B	122	ILE	0	-0.012	0.001	19.393	0.001	0.001	0.000	0.000	0.000	0.000
119	B	123	ASN	0	0.002	-0.027	22.001	0.024	0.024	0.000	0.000	0.000	0.000
120	B	124	ALA	0	0.021	0.033	25.643	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	126	ASP	-1	-0.766	-0.879	30.787	-0.135	-0.135	0.000	0.000	0.000	0.000
122	B	127	LYS	1	0.812	0.908	33.711	0.101	0.101	0.000	0.000	0.000	0.000
123	B	128	LEU	0	0.009	0.011	37.124	0.000	0.000	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.003	-0.013	39.731	0.002	0.002	0.000	0.000	0.000	0.000
125	B	130	PHE	0	0.003	0.000	42.941	0.001	0.001	0.000	0.000	0.000	0.000
126	B	131	ARG	1	0.809	0.862	45.844	0.068	0.068	0.000	0.000	0.000	0.000
127	B	132	PRO	0	-0.005	0.000	49.019	0.001	0.001	0.000	0.000	0.000	0.000
128	B	133	ASP	-1	-0.862	-0.936	52.563	-0.051	-0.051	0.000	0.000	0.000	0.000
129	B	134	ALA	0	-0.044	-0.023	55.122	0.001	0.001	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.028	0.000	51.615	0.001	0.001	0.000	0.000	0.000	0.000
131	B	136	LYS	1	0.876	0.935	53.134	0.046	0.046	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.044	0.030	52.995	0.000	0.000	0.000	0.000	0.000	0.000
133	B	138	THR	0	-0.039	-0.020	47.583	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	139	PRO	0	0.030	0.001	45.420	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	GLU	-1	-0.919	-0.976	45.963	-0.064	-0.064	0.000	0.000	0.000	0.000
136	B	141	ASP	-1	-0.864	-0.919	47.840	-0.052	-0.052	0.000	0.000	0.000	0.000
137	B	142	VAL	0	-0.034	-0.030	50.897	0.002	0.002	0.000	0.000	0.000	0.000
138	B	143	ALA	0	0.027	0.017	47.262	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	GLY	0	0.004	0.006	49.285	0.000	0.000	0.000	0.000	0.000	0.000
140	B	145	ASN	0	-0.044	-0.032	51.701	0.002	0.002	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.084	-0.022	46.465	0.001	0.001	0.000	0.000	0.000	0.000
142	B	147	ARG	1	0.947	0.985	50.851	0.044	0.044	0.000	0.000	0.000	0.000
143	B	148	TRP	0	0.021	0.009	44.484	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	149	VAL	0	0.006	0.009	50.674	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	GLU	-1	-0.837	-0.922	49.650	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	151	THR	0	-0.048	-0.033	50.156	0.002	0.002	0.000	0.000	0.000	0.000
147	B	152	GLY	0	0.023	0.021	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	153	ASN	0	0.015	0.006	44.382	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	154	LYS	1	0.879	0.940	42.525	0.052	0.052	0.000	0.000	0.000	0.000
150	B	155	LEU	0	0.033	0.012	44.752	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	LYS	1	0.928	0.973	45.923	0.044	0.044	0.000	0.000	0.000	0.000
152	B	157	VAL	0	0.005	0.010	44.862	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	GLU	-1	-0.894	-0.958	48.179	-0.044	-0.044	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.003	-0.007	47.855	0.002	0.002	0.000	0.000	0.000	0.000
155	B	160	PRO	0	-0.039	-0.007	50.555	0.000	0.000	0.000	0.000	0.000	0.000
156	B	161	THR	0	-0.015	-0.030	50.417	0.001	0.001	0.000	0.000	0.000	0.000
157	B	162	PRO	0	0.053	0.025	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	163	PHE	0	0.033	0.003	47.354	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	164	TYR	0	-0.014	-0.009	43.106	0.000	0.000	0.000	0.000	0.000	0.000
160	B	165	MET	0	-0.016	0.021	44.366	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	166	ASN	0	-0.010	-0.022	38.968	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.055	0.031	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	168	ALA	0	-0.024	-0.002	36.958	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.017	-0.017	36.556	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	170	VAL	0	0.053	0.021	38.918	0.003	0.003	0.000	0.000	0.000	0.000
166	B	171	THR	0	-0.028	0.002	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	172	VAL	0	0.037	0.015	42.165	0.003	0.003	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.003	-0.008	44.207	0.000	0.000	0.000	0.000	0.000	0.000
169	B	174	GLY	0	0.019	0.008	42.852	0.001	0.001	0.000	0.000	0.000	0.000
170	B	175	LYS	1	0.909	0.953	39.575	0.049	0.049	0.000	0.000	0.000	0.000
171	B	176	PRO	0	0.025	0.009	35.925	0.001	0.001	0.000	0.000	0.000	0.000
172	B	177	ILE	0	-0.004	0.009	38.056	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	THR	0	-0.023	-0.018	32.698	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	179	GLY	0	-0.016	-0.018	33.581	0.003	0.003	0.000	0.000	0.000	0.000
175	B	180	LEU	0	-0.011	0.007	34.664	0.003	0.003	0.000	0.000	0.000	0.000
176	B	181	GLU	-1	-0.860	-0.916	36.056	-0.089	-0.089	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.051	-0.028	38.037	0.000	0.000	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.032	0.007	40.675	0.001	0.001	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.035	-0.018	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	185	PRO	0	0.006	0.018	46.042	0.002	0.002	0.000	0.000	0.000	0.000
181	B	186	PHE	0	-0.066	-0.028	49.490	0.000	0.000	0.000	0.000	0.000	0.000
182	B	187	ALA	0	0.010	0.019	48.358	0.001	0.001	0.000	0.000	0.000	0.000
183	B	188	ASP	-1	-0.818	-0.929	48.962	-0.049	-0.049	0.000	0.000	0.000	0.000
184	B	189	LYS	1	0.779	0.877	40.539	0.072	0.072	0.000	0.000	0.000	0.000
185	B	190	THR	0	-0.011	-0.006	44.378	0.002	0.002	0.000	0.000	0.000	0.000
186	B	191	LEU	0	-0.005	0.018	41.361	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	192	ASN	0	0.013	-0.009	37.996	0.007	0.007	0.000	0.000	0.000	0.000
188	B	193	MET	0	0.024	0.023	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	PRO	0	-0.002	0.005	39.750	0.000	0.000	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.044	-0.024	40.953	0.000	0.000	0.000	0.000	0.000	0.000
191	B	196	SER	0	0.013	0.031	43.016	0.002	0.002	0.000	0.000	0.000	0.000
192	B	197	ALA	0	0.008	-0.011	45.389	0.001	0.001	0.000	0.000	0.000	0.000
193	B	198	HIS	1	0.772	0.881	47.772	0.042	0.042	0.000	0.000	0.000	0.000
194	B	199	GLY	0	0.046	0.025	48.851	0.001	0.001	0.000	0.000	0.000	0.000
195	B	200	ASP	-1	-0.836	-0.912	49.308	-0.041	-0.041	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.065	-0.045	46.132	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	202	GLU	-1	-0.911	-0.954	42.921	-0.059	-0.059	0.000	0.000	0.000	0.000
198	B	203	TRP	0	-0.037	-0.034	43.264	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	204	ARG	1	0.991	1.011	40.149	0.071	0.071	0.000	0.000	0.000	0.000
200	B	205	VAL	0	0.013	-0.005	41.465	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.047	-0.025	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	207	THR	0	0.032	0.011	39.777	0.000	0.000	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.782	-0.892	40.602	-0.076	-0.076	0.000	0.000	0.000	0.000
204	B	209	PHE	0	-0.037	-0.029	40.459	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	210	GLY	0	-0.053	-0.016	36.938	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	211	GLY	0	0.012	0.017	36.608	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.945	-0.978	36.005	-0.089	-0.089	0.000	0.000	0.000	0.000
208	B	213	SER	0	0.033	0.015	39.809	0.001	0.001	0.000	0.000	0.000	0.000
209	B	214	HIS	0	-0.016	-0.006	42.984	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	215	PRO	0	-0.035	-0.009	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	216	PHE	0	-0.024	-0.008	45.793	0.003	0.003	0.000	0.000	0.000	0.000
212	B	217	HIS	0	0.047	0.012	47.711	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	218	TYR	0	-0.001	0.001	50.266	0.001	0.001	0.000	0.000	0.000	0.000
214	B	219	VAL	0	0.026	0.011	51.488	0.000	0.000	0.000	0.000	0.000	0.000
215	B	220	LEU	0	-0.055	-0.017	49.838	0.001	0.001	0.000	0.000	0.000	0.000

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