FMO DATABASE

FMODB ID: LNNQ9

Calculation Name: 4LLA-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: 4LLA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8N423

Base Structure: X-ray

Registration Date: 2023-09-21

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1989693.57618
FMO2-HF: Nuclear repulsion	1913890.491496
FMO2-HF: Total energy	-75803.084683
FMO2-MP2: Total energy	-76023.140209

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-9.033	-3.767	1.816	-2.744	-4.337	-0.003

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.013

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	6	LYS	1	0.864	0.928	3.827	-1.943	-0.787	-0.009	-0.575	-0.572	0.003
4	A	7	PRO	0	-0.031	-0.004	6.587	0.153	0.153	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.018	-0.010	8.861	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.004	-0.017	12.621	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.010	0.018	15.485	0.000	0.000	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.035	0.010	19.046	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.035	0.015	22.428	0.002	0.002	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.033	-0.009	25.296	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.049	0.006	26.567	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.020	0.025	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.048	-0.024	26.548	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	MET	0	0.002	0.022	28.458	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.018	-0.010	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.004	-0.024	34.133	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.043	-0.009	34.577	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.859	-0.918	32.211	0.021	0.021	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.058	-0.037	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.028	0.011	24.632	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.001	-0.009	21.857	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.010	-0.004	18.697	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.042	-0.025	16.728	0.008	0.008	0.000	0.000	0.000	0.000
24	A	27	CYS	0	-0.044	-0.016	11.787	0.014	0.014	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.044	0.022	12.149	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.011	-0.011	6.418	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.815	-0.893	6.269	0.875	0.875	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.020	0.003	2.291	-0.666	0.006	0.553	-0.381	-0.844	-0.002
29	A	32	GLY	0	0.010	0.003	5.601	0.024	0.024	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.062	-0.041	2.675	-1.686	-0.569	1.030	-0.898	-1.249	-0.009
31	A	34	ASP	-1	-0.764	-0.865	8.276	0.098	0.098	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.864	0.937	10.459	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.023	0.000	9.155	0.056	0.056	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.003	-0.009	11.597	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.026	-0.003	13.089	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.000	-0.022	12.344	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.889	0.949	17.319	0.025	0.025	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.812	-0.916	17.434	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.039	-0.016	20.195	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.897	-0.927	21.407	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.930	0.963	20.898	0.043	0.043	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.931	-0.960	20.956	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.004	-0.001	16.081	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.945	0.977	18.157	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.028	0.019	14.714	0.021	0.021	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.001	0.004	15.625	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.028	0.000	14.831	0.014	0.014	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.007	-0.001	13.227	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.904	0.949	14.156	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.044	0.007	13.087	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.027	0.010	16.249	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.037	0.012	16.586	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.018	0.003	15.778	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.008	-0.002	12.858	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.011	-0.009	11.349	0.039	0.039	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.007	0.009	9.756	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.033	-0.024	11.577	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.011	0.009	13.817	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.012	0.010	15.974	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.018	-0.002	14.723	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	THR	0	0.012	0.026	20.172	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.052	-0.024	22.342	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.044	0.019	25.598	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	PRO	0	0.022	0.002	29.175	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.001	0.027	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.012	-0.017	31.061	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.924	0.946	31.463	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.007	-0.003	30.176	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.016	0.013	26.672	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.028	0.039	26.332	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.003	-0.014	25.146	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.051	-0.028	19.933	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.054	-0.035	18.637	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.871	0.922	13.677	0.069	0.069	0.000	0.000	0.000	0.000
75	A	79	TYR	0	0.016	0.013	7.990	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.040	0.021	6.811	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.017	0.002	6.468	0.356	0.356	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.017	-0.005	4.421	-0.163	-0.072	-0.001	-0.003	-0.086	0.000
79	A	83	ASN	0	-0.080	-0.055	8.797	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.062	-0.012	12.219	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.013	-0.016	7.514	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.016	0.007	9.543	0.057	0.057	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.913	-0.932	3.265	-3.090	-2.662	0.026	-0.139	-0.315	0.000
84	A	88	CYS	0	-0.120	-0.062	5.395	0.492	0.492	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.011	0.001	2.955	-1.835	-0.349	0.216	-0.705	-0.997	0.005
86	A	90	ALA	0	-0.001	0.006	4.043	-1.430	-1.114	0.001	-0.043	-0.274	0.000
87	A	91	PRO	0	0.018	-0.001	6.066	0.101	0.101	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.011	-0.008	9.551	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.847	-0.913	11.421	0.028	0.028	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.032	-0.015	14.576	0.006	0.006	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.011	0.003	17.509	0.008	0.008	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.820	-0.913	19.927	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.043	-0.013	22.911	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.021	-0.022	25.612	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	99	ILE	0	0.012	0.015	29.267	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.016	-0.005	32.264	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.019	-0.005	35.677	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.036	-0.007	35.118	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.031	0.001	37.777	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.930	0.962	40.401	0.007	0.007	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.022	-0.029	43.134	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	THR	0	0.038	0.006	43.450	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.034	0.004	40.788	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.016	-0.018	44.071	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.012	0.011	40.425	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.023	-0.013	44.303	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.023	0.002	43.554	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.009	0.043	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.040	-0.008	45.854	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.040	-0.007	47.888	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.016	0.003	46.043	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.021	-0.012	46.422	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.017	0.003	43.449	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.021	0.027	45.913	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.006	-0.033	41.309	0.001	0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.040	-0.018	41.770	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.890	-0.922	42.780	0.021	0.021	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.023	-0.034	42.540	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.063	0.030	41.694	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.003	0.012	40.949	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.013	0.008	38.937	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.001	0.005	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	127	CYS	0	-0.025	0.017	37.413	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.033	-0.011	42.151	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.017	-0.020	43.910	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	TRP	0	0.038	0.028	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.910	0.951	45.852	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLN	0	0.064	0.052	42.609	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.008	0.014	39.517	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	HIS	0	0.037	0.053	36.816	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.010	0.004	32.901	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.014	-0.002	36.039	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.018	-0.023	30.865	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.002	0.024	33.721	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.030	-0.022	32.071	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.878	0.927	32.740	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.031	-0.025	33.019	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.017	-0.002	31.498	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.007	-0.005	28.157	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.029	0.001	29.044	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.900	-0.968	23.077	0.066	0.066	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.121	0.017	25.050	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.041	0.009	25.741	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.043	-0.010	28.640	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.868	0.935	27.880	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.008	0.016	31.665	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.939	0.969	34.091	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.067	-0.082	35.918	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.029	0.007	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.083	-0.056	42.242	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.892	-0.931	45.454	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.008	0.022	48.308	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.016	-0.015	51.188	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.860	0.916	48.166	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.013	0.012	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.084	0.024	43.283	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.005	0.000	38.279	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.904	-0.951	40.152	0.011	0.011	0.000	0.000	0.000	0.000
159	A	163	PHE	0	-0.025	-0.034	34.075	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.008	-0.001	36.492	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.039	-0.015	35.138	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	SER	0	0.002	-0.012	37.869	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	PRO	0	-0.043	-0.022	38.006	0.001	0.001	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.013	0.058	37.702	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.001	-0.028	35.580	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.038	-0.015	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.021	0.019	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	HIS	0	0.048	0.022	34.828	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.020	0.035	36.372	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.018	0.023	37.161	0.003	0.003	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.035	-0.027	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.030	-0.027	35.069	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.958	0.984	37.444	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	179	TYR	0	0.027	0.000	35.506	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.057	0.029	37.453	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	SER	0	-0.011	-0.025	34.183	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.015	-0.021	36.116	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	ASN	0	0.041	-0.012	33.861	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.055	-0.021	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.799	-0.908	30.688	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.013	0.014	29.520	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.003	0.021	24.316	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.052	-0.003	29.896	0.003	0.003	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.007	-0.004	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.036	-0.025	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	HIS	0	0.034	0.010	38.240	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.001	0.011	38.740	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	SER	0	-0.019	0.000	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.905	-0.966	42.571	0.013	0.013	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.062	-0.026	41.924	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.001	0.004	42.084	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.850	-0.921	41.318	0.028	0.028	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.040	-0.009	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	VAL	0	0.018	0.011	41.719	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.005	0.010	40.634	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.025	-0.011	43.809	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:4:SER)