FMO DATABASE

FMODB ID: GY591

Calculation Name: 3CDL-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3CDL

Chain ID: A

ChEMBL ID:
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UniProt ID: Q87Z81

Base Structure: X-ray

Registration Date: 2023-09-27

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2173062.053185
FMO2-HF: Nuclear repulsion	2094489.694411
FMO2-HF: Total energy	-78572.358773
FMO2-MP2: Total energy	-78803.00536

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(A:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-9.076	-3.918	1.262	-2.817	-3.603	-0.026

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.001

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	A	5	ASP	-1	-0.885	-0.936	2.351	-9.732	-5.077	1.260	-2.753	-3.162	-0.026
4	A	6	GLN	0	0.017	-0.002	4.869	-0.021	0.148	-0.001	-0.006	-0.162	0.000
5	A	7	LYS	1	0.920	0.975	3.565	1.011	1.345	0.003	-0.058	-0.279	0.000
6	A	8	ARG	1	0.871	0.922	7.609	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.727	-0.835	9.901	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.033	-0.006	10.364	0.062	0.062	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.034	-0.024	11.278	0.057	0.057	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.009	0.013	13.803	0.033	0.033	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.030	0.009	15.402	0.036	0.036	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.005	0.002	16.125	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.012	-0.015	17.735	0.017	0.017	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.006	-0.006	19.712	0.011	0.011	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.013	0.019	20.861	0.007	0.007	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.739	-0.846	21.511	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.041	-0.034	21.900	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.031	0.022	25.217	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.831	-0.891	25.605	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.753	0.852	25.200	0.022	0.022	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.060	0.044	28.617	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.003	-0.010	24.117	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.731	-0.863	26.825	0.030	0.030	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.041	0.002	28.482	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.000	0.004	22.923	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.011	-0.016	22.956	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.042	0.004	17.676	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.785	-0.878	17.935	0.033	0.033	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.824	0.919	18.850	0.020	0.020	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.031	0.015	16.450	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.018	-0.022	14.625	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.033	-0.012	14.809	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.737	0.857	17.023	0.058	0.058	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.012	0.011	13.024	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.942	-0.954	12.107	-0.240	-0.240	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.062	-0.029	8.794	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.024	0.010	10.832	0.028	0.028	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.923	0.930	12.841	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.947	0.959	13.345	-0.152	-0.152	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.002	0.008	7.929	0.035	0.035	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.050	0.037	10.646	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.023	-0.020	13.393	0.015	0.015	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.044	-0.029	8.476	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	46	HIS	0	0.002	0.015	7.231	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.031	0.021	12.266	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.002	0.001	15.965	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.014	-0.013	18.110	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.872	0.923	20.503	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.769	-0.846	22.536	0.039	0.039	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.850	-0.908	17.244	0.160	0.160	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.001	-0.005	17.618	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.001	-0.002	20.523	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.014	0.009	21.840	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.786	-0.887	16.478	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.043	-0.013	19.707	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.015	0.001	23.166	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.004	0.022	19.752	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.740	0.809	14.840	0.079	0.079	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.006	0.008	22.390	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.009	-0.022	25.299	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.075	-0.048	21.057	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.024	0.010	24.557	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.058	-0.041	27.206	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.013	0.016	27.307	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.008	0.006	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.012	-0.029	26.979	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.017	-0.010	29.756	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.839	-0.907	32.554	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.065	-0.048	34.810	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.003	0.019	37.706	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.083	-0.080	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.788	0.866	40.862	0.018	0.018	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.058	0.030	45.733	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.033	-0.015	49.033	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.007	0.035	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.043	-0.051	50.236	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.019	0.005	48.830	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.919	0.937	47.792	0.010	0.010	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.787	-0.843	46.863	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.050	0.021	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.009	0.004	42.945	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.018	0.005	43.858	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.833	-0.879	39.263	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.011	0.001	39.162	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.031	-0.018	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.058	0.031	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.051	-0.002	36.300	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.844	0.927	32.545	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.038	0.016	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.897	0.939	34.255	0.033	0.033	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.009	0.006	30.472	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.051	-0.030	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.015	-0.008	35.267	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.808	-0.872	28.782	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.039	0.010	29.645	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.020	-0.024	25.791	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.016	-0.023	27.559	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.035	-0.016	29.149	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.815	-0.891	28.054	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.026	-0.011	24.014	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.010	-0.009	27.441	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.809	0.887	30.317	0.036	0.036	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.029	-0.005	25.545	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.013	0.001	27.522	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.004	0.002	29.781	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.042	0.028	32.573	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.042	-0.028	28.886	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.026	-0.015	30.923	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.015	-0.014	33.798	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.068	-0.031	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.006	0.009	32.121	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.045	0.019	34.519	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.918	-0.950	32.138	0.044	0.044	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.717	0.794	28.118	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.012	-0.015	32.259	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.052	-0.018	34.807	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.012	0.007	31.148	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	TRP	0	-0.010	-0.001	25.574	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.002	-0.020	32.122	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.047	0.046	34.257	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.787	0.892	31.604	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.002	-0.003	35.948	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.015	-0.027	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.706	-0.844	30.715	0.009	0.009	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.737	0.854	31.506	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.823	-0.869	33.627	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.743	-0.838	35.838	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.013	0.019	34.767	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.033	0.006	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.039	-0.034	40.608	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.000	-0.017	39.464	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.018	0.002	41.430	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.014	0.006	43.089	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.861	0.914	41.187	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.033	0.019	44.573	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.074	0.030	46.603	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.077	-0.044	49.035	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.776	0.892	48.779	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.802	-0.860	50.237	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.002	0.006	52.224	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.807	0.876	51.589	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.023	-0.008	48.785	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.852	0.910	53.119	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.027	-0.011	53.441	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.002	-0.001	50.358	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.785	-0.890	46.996	0.006	0.006	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.018	-0.014	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.047	0.037	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.015	-0.006	44.305	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.024	0.013	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.007	-0.002	42.133	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.003	-0.008	42.885	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.008	0.014	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.019	0.015	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	HIS	1	0.811	0.888	39.013	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.006	0.007	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.009	0.002	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.038	0.032	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.891	0.947	37.720	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.061	-0.039	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.009	0.002	44.244	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.021	0.012	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	PHE	0	0.018	0.010	34.126	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.070	0.013	38.304	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.048	0.037	40.537	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.040	-0.025	37.099	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.005	-0.013	34.492	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.098	-0.069	36.426	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.004	-0.003	39.175	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.042	-0.012	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.004	0.012	38.530	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.022	0.011	39.527	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.016	0.013	35.307	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.019	0.003	39.850	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.008	-0.025	41.878	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.022	-0.001	42.036	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.069	0.033	44.030	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.811	-0.862	45.946	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.036	-0.035	40.185	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.000	-0.014	44.350	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.029	-0.013	46.844	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.001	-0.005	44.776	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.001	0.006	43.292	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.834	-0.936	46.368	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.010	0.001	49.843	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.003	-0.010	47.047	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.005	-0.006	46.445	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.048	-0.043	49.691	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.029	0.000	51.933	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.014	0.000	48.348	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.042	-0.018	50.107	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.012	0.016	53.093	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.030	0.005	54.114	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.005	-0.027	51.052	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.831	-0.912	53.583	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.056	-0.024	55.074	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.002	0.010	57.203	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)