FMO DATABASE

FMODB ID: NN4QQ

Calculation Name: 3CYG-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: 3CYG

Chain ID: A

ChEMBL ID:
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UniProt ID: A7HM60

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	-2626291.992347
FMO2-HF: Nuclear repulsion	2538726.578356
FMO2-HF: Total energy	-87565.413991
FMO2-MP2: Total energy	-87825.30479

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:36:LEU)

Summations of interaction energy for fragment #1(A:36: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.
-3.797	-1.871	0.411	-0.282	-2.054	-0.007

Interaction energy analysis for fragmet #1(A:36:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.014

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	38	MET	0	0.009	0.010	2.775	-2.877	-1.146	0.412	-0.272	-1.871	-0.007
4	A	39	LYS	1	0.852	0.914	4.597	0.522	0.717	-0.001	-0.010	-0.183	0.000
5	A	40	VAL	0	0.050	0.007	6.309	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	41	PHE	0	0.025	0.031	9.176	0.086	0.086	0.000	0.000	0.000	0.000
7	A	42	GLU	-1	-0.844	-0.916	9.823	-0.833	-0.833	0.000	0.000	0.000	0.000
8	A	43	ILE	0	0.032	0.016	12.255	0.081	0.081	0.000	0.000	0.000	0.000
9	A	44	VAL	0	-0.018	-0.004	14.811	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.943	0.978	15.587	0.430	0.430	0.000	0.000	0.000	0.000
11	A	46	SER	0	-0.057	-0.024	19.355	0.000	0.000	0.000	0.000	0.000	0.000
12	A	47	SER	0	0.027	0.013	22.970	0.013	0.013	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.067	-0.044	26.107	0.004	0.004	0.000	0.000	0.000	0.000
14	A	49	GLU	-1	-0.852	-0.960	29.814	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	50	ASN	0	-0.021	0.006	32.891	0.004	0.004	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.908	-0.954	36.638	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	52	ILE	0	0.024	0.036	38.604	0.002	0.002	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.011	-0.013	33.641	0.001	0.001	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.899	0.965	28.632	0.144	0.144	0.000	0.000	0.000	0.000
20	A	55	ILE	0	-0.058	-0.013	28.039	0.000	0.000	0.000	0.000	0.000	0.000
21	A	56	HIS	0	0.021	0.001	24.539	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	57	VAL	0	0.002	0.002	22.782	0.009	0.009	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.892	-0.942	18.113	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	59	LEU	0	0.010	-0.002	19.770	0.014	0.014	0.000	0.000	0.000	0.000
25	A	60	PRO	0	-0.005	0.012	16.791	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	61	ARG	1	0.900	0.941	15.705	0.405	0.405	0.000	0.000	0.000	0.000
27	A	62	LEU	0	-0.024	-0.013	13.550	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	63	LYS	1	0.845	0.937	9.829	0.951	0.951	0.000	0.000	0.000	0.000
29	A	64	TYR	0	-0.021	-0.028	11.340	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	65	LEU	0	0.011	0.012	12.976	0.036	0.036	0.000	0.000	0.000	0.000
31	A	66	LYS	1	0.835	0.928	15.162	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.875	-0.947	17.279	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	68	SER	0	0.083	0.025	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	69	ASN	0	0.047	0.027	20.733	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	70	PHE	0	-0.059	-0.017	18.585	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	71	GLU	-1	-0.848	-0.948	16.759	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.953	-0.970	19.748	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	73	LYS	1	0.925	0.980	22.768	0.096	0.096	0.000	0.000	0.000	0.000
39	A	74	PHE	0	-0.031	-0.013	18.887	0.008	0.008	0.000	0.000	0.000	0.000
40	A	75	ASN	0	0.063	0.011	17.657	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	76	SER	0	0.003	0.001	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	77	GLU	-1	-0.900	-0.949	25.074	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	78	VAL	0	-0.040	-0.018	21.075	0.005	0.005	0.000	0.000	0.000	0.000
44	A	79	GLU	-1	-0.935	-0.975	23.704	-0.214	-0.214	0.000	0.000	0.000	0.000
45	A	80	GLU	-1	-0.982	-1.004	25.126	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.877	0.938	27.126	0.112	0.112	0.000	0.000	0.000	0.000
47	A	82	ILE	0	0.004	0.018	24.006	0.004	0.004	0.000	0.000	0.000	0.000
48	A	83	LYS	1	0.939	0.969	27.446	0.146	0.146	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.900	0.971	29.900	0.097	0.097	0.000	0.000	0.000	0.000
50	A	85	PHE	0	0.064	0.029	28.970	0.004	0.004	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.027	0.002	28.313	0.004	0.004	0.000	0.000	0.000	0.000
52	A	87	ASN	0	-0.067	-0.060	31.526	0.001	0.001	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.938	-0.958	34.617	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	89	VAL	0	0.017	0.003	32.830	0.005	0.005	0.000	0.000	0.000	0.000
55	A	90	LYS	1	0.909	0.970	33.534	0.128	0.128	0.000	0.000	0.000	0.000
56	A	91	GLY	0	-0.012	-0.002	36.854	0.004	0.004	0.000	0.000	0.000	0.000
57	A	92	ILE	0	0.029	0.011	38.426	0.004	0.004	0.000	0.000	0.000	0.000
58	A	93	ALA	0	0.038	0.012	38.239	0.003	0.003	0.000	0.000	0.000	0.000
59	A	94	GLN	0	-0.059	-0.033	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.909	-0.945	42.531	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.836	-0.867	43.350	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	97	HIS	0	-0.001	0.003	43.585	0.002	0.002	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.906	-0.948	45.520	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	99	LYS	1	0.744	0.869	47.998	0.062	0.062	0.000	0.000	0.000	0.000
65	A	100	ASP	-1	-0.967	-0.989	48.831	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	101	VAL	0	-0.023	-0.022	47.842	0.003	0.003	0.000	0.000	0.000	0.000
67	A	102	GLN	0	-0.061	-0.015	39.883	0.000	0.000	0.000	0.000	0.000	0.000
68	A	103	HIS	0	-0.086	-0.048	44.226	0.003	0.003	0.000	0.000	0.000	0.000
69	A	104	THR	0	-0.042	-0.028	39.259	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	105	PRO	0	0.010	0.008	36.768	0.001	0.001	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.048	-0.046	36.700	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.959	-0.981	30.470	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.005	0.001	30.424	0.006	0.006	0.000	0.000	0.000	0.000
74	A	109	TYR	0	-0.037	-0.026	21.660	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	110	VAL	0	0.020	0.009	22.874	0.007	0.007	0.000	0.000	0.000	0.000
76	A	111	SER	0	-0.014	-0.007	20.423	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	112	VAL	0	0.000	-0.013	15.908	0.018	0.018	0.000	0.000	0.000	0.000
78	A	113	ASP	-1	-0.828	-0.893	16.517	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	114	VAL	0	-0.031	-0.020	11.119	0.028	0.028	0.000	0.000	0.000	0.000
80	A	115	ARG	1	0.795	0.881	14.232	0.127	0.127	0.000	0.000	0.000	0.000
81	A	116	TYR	0	-0.044	-0.031	11.814	0.055	0.055	0.000	0.000	0.000	0.000
82	A	117	GLU	-1	-0.843	-0.929	7.229	-0.623	-0.623	0.000	0.000	0.000	0.000
83	A	118	GLY	0	-0.052	-0.023	7.783	0.111	0.111	0.000	0.000	0.000	0.000
84	A	119	LYS	1	0.755	0.862	8.469	-0.381	-0.381	0.000	0.000	0.000	0.000
85	A	120	ASP	-1	-0.842	-0.950	9.542	0.185	0.185	0.000	0.000	0.000	0.000
86	A	121	PHE	0	0.039	0.028	12.162	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	122	LEU	0	-0.019	0.007	11.183	0.016	0.016	0.000	0.000	0.000	0.000
88	A	123	SER	0	0.005	-0.006	13.806	0.003	0.003	0.000	0.000	0.000	0.000
89	A	124	PHE	0	-0.003	-0.002	15.315	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	125	VAL	0	0.058	0.034	17.203	0.018	0.018	0.000	0.000	0.000	0.000
91	A	126	VAL	0	-0.041	-0.012	19.852	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	127	TYR	0	0.004	-0.014	21.232	0.026	0.026	0.000	0.000	0.000	0.000
93	A	128	TYR	0	0.005	-0.008	24.637	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	129	TYR	0	0.017	0.011	27.592	0.014	0.014	0.000	0.000	0.000	0.000
95	A	130	GLN	0	0.044	0.001	29.313	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	131	PHE	0	-0.058	-0.008	32.630	0.005	0.005	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.037	0.008	35.306	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	133	GLY	0	0.043	0.042	38.494	0.004	0.004	0.000	0.000	0.000	0.000
99	A	134	GLY	0	-0.018	-0.003	39.567	0.000	0.000	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.024	-0.024	40.366	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	136	HIS	1	0.894	0.952	35.391	0.071	0.071	0.000	0.000	0.000	0.000
102	A	137	GLY	0	0.072	0.036	34.246	0.003	0.003	0.000	0.000	0.000	0.000
103	A	138	ILE	0	-0.080	-0.040	34.033	0.004	0.004	0.000	0.000	0.000	0.000
104	A	139	THR	0	0.044	0.007	27.842	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	140	PHE	0	-0.024	0.005	29.588	0.008	0.008	0.000	0.000	0.000	0.000
106	A	141	PHE	0	-0.017	-0.031	24.784	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.806	-0.887	25.035	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.022	-0.013	21.943	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	144	TYR	0	-0.060	-0.025	19.350	0.008	0.008	0.000	0.000	0.000	0.000
110	A	145	ASN	0	-0.007	0.015	18.666	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	146	ILE	0	0.021	0.006	16.623	0.008	0.008	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.768	-0.883	16.417	0.056	0.056	0.000	0.000	0.000	0.000
113	A	148	LEU	0	0.017	-0.006	11.933	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	149	LYS	1	0.823	0.925	15.756	-0.190	-0.190	0.000	0.000	0.000	0.000
115	A	150	ASN	0	-0.018	-0.035	17.299	0.000	0.000	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.025	0.006	18.924	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	152	LYS	1	0.989	0.993	19.969	0.017	0.017	0.000	0.000	0.000	0.000
118	A	153	VAL	0	-0.033	-0.013	21.065	0.002	0.002	0.000	0.000	0.000	0.000
119	A	154	LEU	0	-0.043	-0.028	21.202	0.006	0.006	0.000	0.000	0.000	0.000
120	A	155	LYS	1	1.005	1.007	24.002	0.052	0.052	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.082	0.042	26.230	0.008	0.008	0.000	0.000	0.000	0.000
122	A	157	TYR	0	0.022	0.017	27.490	0.005	0.005	0.000	0.000	0.000	0.000
123	A	158	ASP	-1	-0.903	-0.973	26.458	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	159	ILE	0	-0.079	-0.047	22.652	0.008	0.008	0.000	0.000	0.000	0.000
125	A	160	ILE	0	-0.018	-0.011	26.520	0.009	0.009	0.000	0.000	0.000	0.000
126	A	161	LYS	1	0.907	0.971	29.471	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.799	-0.899	33.191	0.005	0.005	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.922	-0.967	35.655	0.014	0.014	0.000	0.000	0.000	0.000
129	A	164	ALA	0	-0.081	-0.044	32.062	0.002	0.002	0.000	0.000	0.000	0.000
130	A	165	GLU	-1	-0.883	-0.962	33.917	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	166	ASP	-1	-0.877	-0.933	35.321	0.001	0.001	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.080	-0.047	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	168	ILE	0	0.018	0.005	29.819	0.001	0.001	0.000	0.000	0.000	0.000
134	A	169	LYS	1	0.880	0.958	32.996	0.010	0.010	0.000	0.000	0.000	0.000
135	A	170	SER	0	-0.048	-0.010	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	171	ASN	0	-0.036	-0.027	30.454	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	172	ILE	0	0.094	0.040	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.019	-0.007	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	LYS	1	0.897	0.956	35.603	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	175	GLN	0	-0.018	-0.030	29.357	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	176	ILE	0	-0.019	0.010	34.180	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	177	GLU	-1	-0.999	-1.016	36.347	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	178	GLN	0	-0.026	0.001	34.786	0.000	0.000	0.000	0.000	0.000	0.000
144	A	179	ASN	0	-0.069	-0.054	33.609	0.003	0.003	0.000	0.000	0.000	0.000
145	A	180	ASN	0	0.063	0.033	37.130	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	181	THR	0	-0.092	-0.037	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	182	ASP	-1	-0.873	-0.906	35.212	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	183	PHE	0	-0.029	-0.030	32.927	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	184	PHE	0	-0.011	0.008	38.293	0.001	0.001	0.000	0.000	0.000	0.000
150	A	185	PRO	0	0.018	0.001	41.391	0.002	0.002	0.000	0.000	0.000	0.000
151	A	186	ASP	-1	-0.903	-0.964	43.619	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	187	ALA	0	0.016	0.013	38.429	0.000	0.000	0.000	0.000	0.000	0.000
153	A	188	PRO	0	0.017	-0.005	39.836	0.000	0.000	0.000	0.000	0.000	0.000
154	A	189	MET	0	-0.004	-0.002	40.861	0.001	0.001	0.000	0.000	0.000	0.000
155	A	190	ASN	0	0.008	-0.010	39.537	0.002	0.002	0.000	0.000	0.000	0.000
156	A	191	ILE	0	0.030	0.032	34.944	0.000	0.000	0.000	0.000	0.000	0.000
157	A	192	LEU	0	-0.055	-0.030	38.000	0.002	0.002	0.000	0.000	0.000	0.000
158	A	193	LYS	1	0.912	0.949	40.807	0.024	0.024	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.816	-0.860	34.590	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	195	ASP	-1	-0.846	-0.906	35.820	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	196	ILE	0	0.015	-0.016	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	197	PHE	0	-0.057	-0.022	31.166	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.075	-0.028	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	199	ARG	1	0.835	0.918	29.849	0.038	0.038	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.852	-0.910	26.098	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	201	PHE	0	-0.024	-0.027	22.798	0.007	0.007	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.030	0.021	19.043	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	203	ILE	0	-0.007	-0.010	17.172	0.016	0.016	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.028	0.008	15.713	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	205	LYS	1	0.920	0.958	14.180	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	206	ASP	-1	-0.938	-0.986	16.175	0.085	0.085	0.000	0.000	0.000	0.000
172	A	207	GLY	0	-0.005	-0.024	19.036	0.001	0.001	0.000	0.000	0.000	0.000
173	A	208	LEU	0	0.000	0.014	20.346	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	209	ILE	0	-0.025	-0.009	19.682	0.003	0.003	0.000	0.000	0.000	0.000
175	A	210	ILE	0	0.027	0.015	23.561	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	211	MET	0	-0.036	0.008	22.709	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	212	TYR	0	-0.054	-0.064	27.180	0.003	0.003	0.000	0.000	0.000	0.000
178	A	213	PRO	0	-0.012	0.008	29.651	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	214	HIS	0	0.047	0.004	30.416	0.009	0.009	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.027	-0.030	34.026	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.849	-0.913	35.214	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.034	-0.023	33.562	0.004	0.004	0.000	0.000	0.000	0.000
183	A	218	ALA	0	0.039	0.016	35.066	0.003	0.003	0.000	0.000	0.000	0.000
184	A	219	PRO	0	-0.005	0.006	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	220	TYR	0	0.021	-0.005	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	221	ALA	0	-0.056	-0.028	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.001	-0.006	33.745	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	223	GLY	0	-0.018	0.016	30.283	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	224	MET	0	-0.046	-0.022	27.414	0.000	0.000	0.000	0.000	0.000	0.000
190	A	225	PRO	0	0.004	0.004	27.891	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.833	-0.918	22.924	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	227	PHE	0	-0.022	-0.014	27.068	0.004	0.004	0.000	0.000	0.000	0.000
193	A	228	VAL	0	0.024	0.016	23.004	0.002	0.002	0.000	0.000	0.000	0.000
194	A	229	ILE	0	-0.031	-0.015	24.911	0.005	0.005	0.000	0.000	0.000	0.000
195	A	230	PRO	0	-0.012	-0.002	24.284	0.005	0.005	0.000	0.000	0.000	0.000
196	A	231	TRP	0	0.093	0.048	19.432	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	232	ASN	0	0.016	0.002	24.582	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.061	-0.032	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	234	ILE	0	0.011	0.005	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	235	GLU	-1	-0.945	-0.960	26.517	0.079	0.079	0.000	0.000	0.000	0.000
201	A	236	LYS	1	0.952	0.974	28.136	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	237	PHE	0	-0.084	-0.065	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	238	LEU	0	0.055	0.045	25.269	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	239	LYS	1	0.862	0.941	27.961	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	240	TYR	0	-0.060	-0.026	21.466	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	241	ASP	-1	-0.850	-0.941	20.608	0.112	0.112	0.000	0.000	0.000	0.000
207	A	242	ILE	0	0.051	0.037	20.257	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.058	-0.038	18.149	0.024	0.024	0.000	0.000	0.000	0.000
209	A	244	SER	0	-0.037	-0.009	16.253	0.035	0.035	0.000	0.000	0.000	0.000
210	A	245	LEU	0	0.016	-0.001	14.236	0.020	0.020	0.000	0.000	0.000	0.000
211	A	246	LEU	0	-0.052	0.007	13.287	0.037	0.037	0.000	0.000	0.000	0.000
212	A	247	LYS	1	0.930	0.949	7.149	-0.415	-0.415	0.000	0.000	0.000	0.000
213	A	248	GLU	-1	-0.903	-0.952	10.920	0.636	0.636	0.000	0.000	0.000	0.000
214	A	249	GLY	0	0.039	0.041	12.964	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	250	HIS	1	0.873	0.931	14.919	-0.397	-0.397	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LEU)