FMO DATABASE

FMODB ID: JQ1G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2628794.592465
FMO2-HF: Nuclear repulsion	2541226.930648
FMO2-HF: Total energy	-87567.661817
FMO2-MP2: Total energy	-87827.507632

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.
-2.651	0.34	0.022	-1.484	-1.529	0.005

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 : 0.074 / q_NPA : 0.031

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	0.007	0.014	3.463	-2.888	0.103	0.022	-1.484	-1.529	0.005
4	A	39	LYS	1	0.769	0.879	5.258	0.731	0.731	0.000	0.000	0.000	0.000
5	A	40	VAL	0	0.042	0.008	6.891	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	41	PHE	0	0.008	0.015	9.654	0.070	0.070	0.000	0.000	0.000	0.000
7	A	42	GLU	-1	-0.829	-0.886	9.944	-0.514	-0.514	0.000	0.000	0.000	0.000
8	A	43	ILE	0	0.023	0.006	12.087	0.040	0.040	0.000	0.000	0.000	0.000
9	A	44	VAL	0	-0.019	-0.003	14.671	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.865	0.934	15.498	0.137	0.137	0.000	0.000	0.000	0.000
11	A	46	SER	0	-0.020	-0.010	19.287	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	47	SER	0	0.005	0.006	22.911	0.002	0.002	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.060	-0.039	26.064	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	49	GLU	-1	-0.835	-0.920	29.774	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	50	ASN	0	-0.001	0.006	32.866	0.001	0.001	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.919	-0.961	36.615	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	52	ILE	0	0.038	0.041	38.707	0.002	0.002	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.028	-0.022	33.793	0.000	0.000	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.794	0.879	28.925	0.034	0.034	0.000	0.000	0.000	0.000
20	A	55	ILE	0	-0.066	-0.020	27.994	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	56	HIS	0	0.018	0.008	24.487	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	57	VAL	0	0.005	0.000	22.692	0.003	0.003	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.823	-0.908	18.278	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	59	LEU	0	0.032	0.008	19.645	0.005	0.005	0.000	0.000	0.000	0.000
25	A	60	PRO	0	-0.018	0.005	16.607	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	61	ARG	1	0.904	0.937	15.726	0.281	0.281	0.000	0.000	0.000	0.000
27	A	62	LEU	0	-0.025	-0.019	14.221	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	63	LYS	1	0.848	0.923	10.253	0.650	0.650	0.000	0.000	0.000	0.000
29	A	64	TYR	0	-0.014	-0.021	11.515	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	65	LEU	0	0.009	0.009	13.488	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	66	LYS	1	0.804	0.900	15.621	0.153	0.153	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.857	-0.937	17.680	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	68	SER	0	0.063	0.021	20.170	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	69	ASN	0	0.013	0.008	21.247	0.005	0.005	0.000	0.000	0.000	0.000
35	A	70	PHE	0	-0.041	-0.015	19.011	0.009	0.009	0.000	0.000	0.000	0.000
36	A	71	GLU	-1	-0.858	-0.952	16.948	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.938	-0.962	20.210	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	73	LYS	1	0.813	0.903	23.284	0.106	0.106	0.000	0.000	0.000	0.000
39	A	74	PHE	0	-0.003	0.001	19.629	0.009	0.009	0.000	0.000	0.000	0.000
40	A	75	ASN	0	0.037	0.008	18.315	0.010	0.010	0.000	0.000	0.000	0.000
41	A	76	SER	0	0.001	-0.003	21.901	0.008	0.008	0.000	0.000	0.000	0.000
42	A	77	GLU	-1	-0.794	-0.878	25.556	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	78	VAL	0	-0.029	-0.018	21.193	0.009	0.009	0.000	0.000	0.000	0.000
44	A	79	GLU	-1	-0.901	-0.964	23.873	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	80	GLU	-1	-0.914	-0.960	25.183	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.829	0.898	26.893	0.079	0.079	0.000	0.000	0.000	0.000
47	A	82	ILE	0	-0.014	0.009	23.819	0.006	0.006	0.000	0.000	0.000	0.000
48	A	83	LYS	1	0.840	0.921	27.278	0.101	0.101	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.843	0.919	29.739	0.058	0.058	0.000	0.000	0.000	0.000
50	A	85	PHE	0	0.058	0.025	28.959	0.004	0.004	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.033	0.004	28.207	0.004	0.004	0.000	0.000	0.000	0.000
52	A	87	ASN	0	-0.033	-0.035	31.397	0.004	0.004	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.864	-0.898	34.470	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	89	VAL	0	0.006	-0.007	33.011	0.003	0.003	0.000	0.000	0.000	0.000
55	A	90	LYS	1	0.870	0.948	33.122	0.063	0.063	0.000	0.000	0.000	0.000
56	A	91	GLY	0	0.003	0.004	36.751	0.002	0.002	0.000	0.000	0.000	0.000
57	A	92	ILE	0	0.010	0.002	38.400	0.002	0.002	0.000	0.000	0.000	0.000
58	A	93	ALA	0	0.031	0.014	38.174	0.002	0.002	0.000	0.000	0.000	0.000
59	A	94	GLN	0	-0.084	-0.048	40.249	0.000	0.000	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.826	-0.881	42.442	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.814	-0.890	43.294	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	97	HIS	0	-0.018	0.001	43.594	0.002	0.002	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.855	-0.931	45.454	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	99	LYS	1	0.616	0.798	46.540	0.026	0.026	0.000	0.000	0.000	0.000
65	A	100	ASP	-1	-0.969	-0.991	48.728	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	101	VAL	0	-0.015	-0.019	47.723	0.002	0.002	0.000	0.000	0.000	0.000
67	A	102	GLN	0	-0.062	-0.018	39.679	0.000	0.000	0.000	0.000	0.000	0.000
68	A	103	HIS	0	-0.079	-0.045	44.198	0.002	0.002	0.000	0.000	0.000	0.000
69	A	104	THR	0	-0.045	-0.028	39.204	0.001	0.001	0.000	0.000	0.000	0.000
70	A	105	PRO	0	0.033	0.021	36.676	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.057	-0.031	36.655	0.001	0.001	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.843	-0.918	31.011	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.005	0.000	30.306	0.002	0.002	0.000	0.000	0.000	0.000
74	A	109	TYR	0	-0.051	-0.034	21.215	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	110	VAL	0	0.010	0.007	22.805	0.003	0.003	0.000	0.000	0.000	0.000
76	A	111	SER	0	0.013	-0.001	20.278	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.017	-0.007	15.765	0.001	0.001	0.000	0.000	0.000	0.000
78	A	113	ASP	-1	-0.812	-0.875	16.425	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	114	VAL	0	-0.035	-0.027	11.559	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	115	ARG	1	0.750	0.829	14.283	0.029	0.029	0.000	0.000	0.000	0.000
81	A	116	TYR	0	-0.049	-0.045	11.497	0.042	0.042	0.000	0.000	0.000	0.000
82	A	117	GLU	-1	-0.766	-0.877	6.340	-0.195	-0.195	0.000	0.000	0.000	0.000
83	A	118	GLY	0	-0.016	-0.006	8.205	0.066	0.066	0.000	0.000	0.000	0.000
84	A	119	LYS	1	0.755	0.855	8.679	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	120	ASP	-1	-0.778	-0.900	9.620	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	121	PHE	0	0.028	0.020	12.409	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	122	LEU	0	-0.030	-0.003	11.534	0.004	0.004	0.000	0.000	0.000	0.000
88	A	123	SER	0	0.009	0.002	14.175	0.003	0.003	0.000	0.000	0.000	0.000
89	A	124	PHE	0	-0.007	-0.008	15.619	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	125	VAL	0	0.072	0.038	17.573	0.000	0.000	0.000	0.000	0.000	0.000
91	A	126	VAL	0	-0.031	-0.010	19.692	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	127	TYR	0	-0.040	-0.042	20.838	0.009	0.009	0.000	0.000	0.000	0.000
93	A	128	TYR	0	-0.030	-0.045	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	129	TYR	0	-0.015	-0.001	27.492	0.006	0.006	0.000	0.000	0.000	0.000
95	A	130	GLN	0	0.017	-0.003	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	131	PHE	0	-0.034	-0.006	32.541	0.004	0.004	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.041	0.011	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	133	GLY	0	0.052	0.040	38.418	0.001	0.001	0.000	0.000	0.000	0.000
99	A	134	GLY	0	-0.016	-0.002	39.505	0.000	0.000	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.026	-0.025	40.330	0.000	0.000	0.000	0.000	0.000	0.000
101	A	136	HIS	1	0.846	0.917	35.362	0.014	0.014	0.000	0.000	0.000	0.000
102	A	137	GLY	0	0.086	0.050	34.187	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	138	ILE	0	-0.055	-0.021	34.145	0.003	0.003	0.000	0.000	0.000	0.000
104	A	139	THR	0	0.039	0.002	27.713	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	140	PHE	0	-0.022	0.008	29.682	0.004	0.004	0.000	0.000	0.000	0.000
106	A	141	PHE	0	-0.010	-0.024	25.131	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.747	-0.805	25.039	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.034	-0.032	22.369	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	144	TYR	0	-0.047	-0.036	19.796	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	145	ASN	0	-0.004	0.008	19.088	0.001	0.001	0.000	0.000	0.000	0.000
111	A	146	ILE	0	0.017	0.004	16.858	0.000	0.000	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.729	-0.843	16.650	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	148	LEU	0	0.003	-0.009	12.070	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	149	LYS	1	0.791	0.911	15.987	0.001	0.001	0.000	0.000	0.000	0.000
115	A	150	ASN	0	-0.008	-0.028	17.351	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.025	0.007	19.046	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	152	LYS	1	0.890	0.924	20.151	0.059	0.059	0.000	0.000	0.000	0.000
118	A	153	VAL	0	-0.016	-0.003	21.212	0.002	0.002	0.000	0.000	0.000	0.000
119	A	154	LEU	0	-0.034	-0.018	21.668	0.004	0.004	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.955	0.977	24.309	0.043	0.043	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.059	0.033	26.562	0.002	0.002	0.000	0.000	0.000	0.000
122	A	157	TYR	0	0.041	0.023	27.958	0.003	0.003	0.000	0.000	0.000	0.000
123	A	158	ASP	-1	-0.838	-0.923	26.742	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	159	ILE	0	-0.075	-0.041	22.895	0.001	0.001	0.000	0.000	0.000	0.000
125	A	160	ILE	0	0.008	0.004	26.879	0.005	0.005	0.000	0.000	0.000	0.000
126	A	161	LYS	1	0.852	0.945	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.722	-0.869	33.477	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.891	-0.956	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	164	ALA	0	-0.069	-0.031	32.188	0.002	0.002	0.000	0.000	0.000	0.000
130	A	165	GLU	-1	-0.817	-0.928	34.087	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	166	ASP	-1	-0.886	-0.941	35.561	0.004	0.004	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.077	-0.043	33.208	0.002	0.002	0.000	0.000	0.000	0.000
133	A	168	ILE	0	0.017	0.000	30.014	0.003	0.003	0.000	0.000	0.000	0.000
134	A	169	LYS	1	0.838	0.928	33.136	0.005	0.005	0.000	0.000	0.000	0.000
135	A	170	SER	0	-0.048	-0.015	35.949	0.002	0.002	0.000	0.000	0.000	0.000
136	A	171	ASN	0	-0.038	-0.020	30.428	0.001	0.001	0.000	0.000	0.000	0.000
137	A	172	ILE	0	0.084	0.034	31.326	0.002	0.002	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.019	0.002	33.823	0.001	0.001	0.000	0.000	0.000	0.000
139	A	174	LYS	1	0.897	0.960	35.646	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	175	GLN	0	-0.012	-0.031	29.158	0.001	0.001	0.000	0.000	0.000	0.000
141	A	176	ILE	0	-0.033	0.005	34.266	0.000	0.000	0.000	0.000	0.000	0.000
142	A	177	GLU	-1	-0.933	-0.976	36.418	0.020	0.020	0.000	0.000	0.000	0.000
143	A	178	GLN	0	-0.096	-0.048	35.148	0.003	0.003	0.000	0.000	0.000	0.000
144	A	179	ASN	0	-0.057	-0.042	33.228	0.002	0.002	0.000	0.000	0.000	0.000
145	A	180	ASN	0	0.044	0.021	37.167	0.000	0.000	0.000	0.000	0.000	0.000
146	A	181	THR	0	-0.104	-0.039	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	182	ASP	-1	-0.851	-0.902	34.845	0.017	0.017	0.000	0.000	0.000	0.000
148	A	183	PHE	0	-0.029	-0.029	32.897	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	184	PHE	0	-0.010	0.003	38.318	0.000	0.000	0.000	0.000	0.000	0.000
150	A	185	PRO	0	0.025	0.004	41.417	0.000	0.000	0.000	0.000	0.000	0.000
151	A	186	ASP	-1	-0.898	-0.950	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	187	ALA	0	0.017	0.011	38.348	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	188	PRO	0	0.023	-0.006	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	189	MET	0	0.001	0.000	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	190	ASN	0	0.024	-0.008	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	191	ILE	0	0.050	0.043	35.013	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	192	LEU	0	-0.046	-0.026	38.293	0.000	0.000	0.000	0.000	0.000	0.000
158	A	193	LYS	1	0.841	0.915	41.089	0.004	0.004	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.830	-0.883	34.927	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	195	ASP	-1	-0.816	-0.866	36.294	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	196	ILE	0	0.026	-0.004	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	197	PHE	0	-0.076	-0.025	31.334	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.087	-0.063	32.100	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	199	ARG	1	0.777	0.884	30.334	0.012	0.012	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.817	-0.882	26.628	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	201	PHE	0	-0.003	-0.017	23.409	0.005	0.005	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.023	0.023	19.379	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	203	ILE	0	-0.015	-0.018	17.526	0.007	0.007	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.032	0.014	15.877	0.001	0.001	0.000	0.000	0.000	0.000
170	A	205	LYS	1	0.818	0.894	14.071	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	206	ASP	-1	-0.852	-0.932	16.116	0.102	0.102	0.000	0.000	0.000	0.000
172	A	207	GLY	0	0.006	-0.007	18.884	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	208	LEU	0	-0.011	0.010	20.470	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	209	ILE	0	-0.009	-0.005	19.789	0.005	0.005	0.000	0.000	0.000	0.000
175	A	210	ILE	0	0.031	0.020	23.798	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	211	MET	0	-0.030	0.009	23.103	0.001	0.001	0.000	0.000	0.000	0.000
177	A	212	TYR	0	-0.042	-0.049	27.548	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	213	PRO	0	-0.014	0.009	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	214	HIS	0	0.060	0.009	30.576	0.004	0.004	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.025	-0.032	34.024	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.806	-0.877	35.338	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.038	-0.023	33.760	0.001	0.001	0.000	0.000	0.000	0.000
183	A	218	ALA	0	0.033	0.016	35.026	0.002	0.002	0.000	0.000	0.000	0.000
184	A	219	PRO	0	0.005	0.009	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	220	TYR	0	0.012	-0.005	33.031	0.001	0.001	0.000	0.000	0.000	0.000
186	A	221	ALA	0	-0.054	-0.029	34.037	0.000	0.000	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.003	-0.006	33.692	0.001	0.001	0.000	0.000	0.000	0.000
188	A	223	GLY	0	-0.016	0.016	30.252	0.002	0.002	0.000	0.000	0.000	0.000
189	A	224	MET	0	-0.046	-0.027	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	225	PRO	0	0.014	0.011	27.908	0.002	0.002	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.766	-0.852	23.119	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	227	PHE	0	-0.018	-0.014	27.129	0.004	0.004	0.000	0.000	0.000	0.000
193	A	228	VAL	0	0.011	0.009	23.200	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	229	ILE	0	-0.004	-0.003	24.970	0.001	0.001	0.000	0.000	0.000	0.000
195	A	230	PRO	0	-0.003	0.002	24.167	0.001	0.001	0.000	0.000	0.000	0.000
196	A	231	TRP	0	0.096	0.044	19.465	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	232	ASN	0	0.015	-0.001	24.515	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.064	-0.031	27.090	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	234	ILE	0	0.014	0.007	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	235	GLU	-1	-0.935	-0.950	25.869	0.027	0.027	0.000	0.000	0.000	0.000
201	A	236	LYS	1	0.942	0.962	28.106	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	237	PHE	0	-0.042	-0.037	30.723	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	238	LEU	0	0.040	0.036	25.059	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	239	LYS	1	0.736	0.884	28.200	0.015	0.015	0.000	0.000	0.000	0.000
205	A	240	TYR	0	-0.051	-0.050	21.258	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	241	ASP	-1	-0.785	-0.898	20.857	0.011	0.011	0.000	0.000	0.000	0.000
207	A	242	ILE	0	0.049	0.029	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.095	-0.050	18.328	0.014	0.014	0.000	0.000	0.000	0.000
209	A	244	SER	0	-0.062	-0.031	16.458	0.006	0.006	0.000	0.000	0.000	0.000
210	A	245	LEU	0	0.019	0.014	14.375	0.003	0.003	0.000	0.000	0.000	0.000
211	A	246	LEU	0	-0.025	0.014	13.245	0.031	0.031	0.000	0.000	0.000	0.000
212	A	247	LYS	1	0.925	0.952	6.803	-0.235	-0.235	0.000	0.000	0.000	0.000
213	A	248	GLU	-1	-0.857	-0.907	11.056	0.299	0.299	0.000	0.000	0.000	0.000
214	A	249	GLY	0	0.044	0.038	12.996	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	250	HIS	1	0.827	0.890	14.801	-0.187	-0.187	0.000	0.000	0.000	0.000

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