FMO DATABASE

FMODB ID: 16NZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2170120.70123
FMO2-HF: Nuclear repulsion	2091549.073857
FMO2-HF: Total energy	-78571.627372
FMO2-MP2: Total energy	-78802.38784

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.
1.619	5.81	-0.026	-1.769	-2.397	-0.004

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 : 0.020 / q_NPA : -0.003

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	-0.894	-0.923	3.831	1.914	5.591	-0.029	-1.708	-1.941	-0.004
4	A	6	GLN	0	0.005	-0.005	4.672	-0.948	-0.778	-0.001	-0.005	-0.164	0.000
5	A	7	LYS	1	0.935	0.970	3.508	0.641	0.985	0.004	-0.056	-0.292	0.000
6	A	8	ARG	1	0.903	0.973	7.485	-0.330	-0.330	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.703	-0.823	9.902	0.229	0.229	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.003	0.001	10.204	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.061	-0.031	10.867	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.000	0.008	13.465	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.013	-0.006	15.142	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.016	0.004	15.829	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.005	-0.007	17.534	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.004	0.004	19.470	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.001	0.003	20.661	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.801	-0.883	21.031	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.043	-0.036	21.589	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.021	0.014	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.885	-0.918	25.847	0.018	0.018	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.854	0.924	25.799	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.060	0.034	28.608	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.010	-0.013	23.866	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.794	-0.899	26.543	0.014	0.014	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.017	0.003	28.283	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.020	0.001	22.782	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.017	0.011	23.531	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.070	0.019	17.293	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.827	-0.920	17.986	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.822	0.920	19.061	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.023	0.006	16.342	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.027	-0.024	14.582	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.015	0.005	14.538	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.817	0.901	16.529	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.002	-0.002	12.648	0.010	0.010	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.968	-0.963	11.944	-0.127	-0.127	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.067	-0.036	8.476	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.039	0.009	10.523	0.054	0.054	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.909	0.932	12.470	0.070	0.070	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.954	0.966	12.827	0.157	0.157	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.003	0.000	7.486	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.062	0.037	10.118	0.016	0.016	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.048	-0.030	12.798	0.034	0.034	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.040	-0.019	8.596	0.028	0.028	0.000	0.000	0.000	0.000
44	A	46	HIS	0	0.014	0.022	7.167	0.066	0.066	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.044	0.011	12.191	0.049	0.049	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.008	-0.001	15.500	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.020	-0.013	17.496	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.896	0.932	20.025	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.783	-0.862	22.075	0.042	0.042	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.883	-0.937	16.880	0.147	0.147	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.001	-0.009	17.682	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.003	0.003	20.507	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.021	0.011	22.013	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.820	-0.910	17.306	0.224	0.224	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.028	-0.016	19.347	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.031	-0.002	23.091	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.016	0.025	20.523	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.756	0.836	15.572	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.013	-0.004	23.096	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.025	-0.034	26.067	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.047	-0.022	22.149	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.020	0.014	25.650	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.064	-0.036	28.070	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.020	0.004	28.252	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.006	0.008	25.793	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.010	-0.032	28.050	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.024	-0.018	31.079	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.835	-0.894	33.918	0.065	0.065	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.058	-0.046	35.883	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.006	0.013	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.097	-0.081	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.839	0.891	42.498	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.044	0.017	46.844	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.035	-0.020	49.995	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.001	0.029	48.011	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.024	-0.042	51.344	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.024	0.007	50.170	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.925	0.953	49.085	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.765	-0.839	48.113	0.041	0.041	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.013	0.015	45.031	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.001	0.004	44.113	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.026	0.004	45.093	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.871	-0.913	40.547	0.061	0.061	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.015	-0.007	40.201	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.019	-0.013	40.006	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.085	0.045	40.770	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.046	-0.002	36.941	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.866	0.937	33.612	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.030	0.011	36.930	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.893	0.933	34.922	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.025	-0.002	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.016	-0.010	33.305	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.033	-0.007	36.012	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.833	-0.900	29.329	0.077	0.077	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.032	0.001	30.076	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.009	-0.004	25.897	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.016	-0.003	27.651	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.019	-0.016	29.436	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.819	-0.884	27.947	0.043	0.043	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.021	-0.009	24.278	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.015	-0.026	27.497	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.821	0.894	30.545	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.025	-0.002	25.642	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.002	0.001	27.670	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.010	-0.010	29.870	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.026	0.009	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.022	-0.018	29.152	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.045	-0.014	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.016	0.000	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.077	-0.038	32.800	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.022	0.022	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.044	0.009	34.450	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.934	-0.961	31.422	0.021	0.021	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.751	0.818	28.146	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.002	-0.014	32.383	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.066	-0.027	35.005	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.026	0.005	30.491	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	TRP	0	-0.041	-0.020	26.016	0.007	0.007	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.019	-0.032	32.536	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.062	0.053	34.731	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.815	0.939	30.877	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.000	-0.011	36.508	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.004	-0.037	36.125	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.689	-0.832	31.215	0.067	0.067	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.735	0.853	32.254	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.842	-0.888	34.293	0.045	0.045	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.754	-0.860	36.623	0.054	0.054	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.008	0.014	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.029	-0.003	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.023	-0.012	41.378	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.008	-0.010	40.685	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.023	0.003	42.450	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.007	0.011	44.042	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.873	0.926	42.108	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.018	0.012	45.485	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.076	0.035	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.089	-0.051	50.025	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.803	0.904	49.447	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.799	-0.879	51.178	0.037	0.037	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.012	0.019	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.846	0.917	52.082	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.022	0.008	49.963	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.875	0.924	54.365	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.028	-0.009	54.483	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.015	0.003	51.154	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.812	-0.902	47.679	0.039	0.039	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.012	-0.009	45.752	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.051	0.025	44.246	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.026	-0.001	45.229	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.019	0.003	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.003	-0.001	42.997	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.005	-0.010	43.803	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.005	0.018	44.841	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	MET	0	0.003	0.023	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	HIS	1	0.824	0.892	39.595	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.006	0.020	43.259	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.020	0.022	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.035	0.026	42.028	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.903	0.934	38.202	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.075	-0.047	42.008	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.001	0.008	44.395	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.024	0.010	40.466	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.008	0.007	34.463	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.072	0.003	38.280	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.045	0.049	40.550	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.040	-0.014	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.000	0.002	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.101	-0.082	36.620	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.010	-0.007	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.034	-0.003	35.587	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.001	0.016	38.576	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.017	0.002	39.842	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.017	0.000	35.528	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.010	0.014	39.913	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.008	-0.019	41.870	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.043	0.000	42.360	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.052	0.021	44.392	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.815	-0.876	46.178	0.027	0.027	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.082	-0.053	40.608	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.047	0.000	44.688	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.040	-0.011	46.956	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.010	-0.002	45.064	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.014	-0.005	43.825	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.846	-0.934	46.876	0.035	0.035	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.003	0.003	50.488	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.006	-0.001	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.006	0.005	47.807	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.064	-0.042	50.606	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.016	0.004	52.756	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.004	-0.009	49.229	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.051	-0.021	51.338	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.010	0.011	54.262	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.042	-0.006	55.242	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.014	-0.027	52.041	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.862	-0.928	55.104	0.033	0.033	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.082	-0.050	56.206	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.007	0.003	58.268	0.001	0.001	0.000	0.000	0.000	0.000

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