FMO DATABASE

FMODB ID: JQ4J9

Calculation Name: 2EQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O58781

Base Structure: X-ray

Registration Date: 2023-09-22

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	-2451995.206721
FMO2-HF: Nuclear repulsion	2371353.401748
FMO2-HF: Total energy	-80641.804973
FMO2-MP2: Total energy	-80880.698158

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:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-120.506	-113.339	10.991	-7.867	-10.294	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.948

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	THR	0	0.001	-0.005	3.382	-5.332	-2.749	0.014	-1.315	-1.283	0.003
4	A	6	ILE	0	-0.011	-0.008	5.787	3.361	3.361	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.053	0.039	8.692	-0.265	-0.265	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.066	-0.042	12.018	1.070	1.070	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.034	0.012	13.935	0.398	0.398	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.867	0.938	17.618	15.363	15.363	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.034	-0.005	20.167	0.216	0.216	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.003	-0.008	23.205	0.509	0.509	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.052	-0.068	23.505	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.053	-0.036	20.823	0.147	0.147	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.860	-0.935	23.030	-11.859	-11.859	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.879	-0.938	21.809	-13.780	-13.780	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.999	0.984	15.978	16.627	16.627	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.916	-0.949	17.364	-17.223	-17.223	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.004	0.000	17.473	-0.738	-0.738	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.020	-0.013	17.089	-0.442	-0.442	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.070	-0.066	13.308	-1.385	-1.385	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.027	-0.004	13.700	-1.496	-1.496	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.001	-0.020	14.850	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.071	0.027	11.074	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.980	0.987	9.636	18.345	18.345	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.013	0.009	10.673	-1.459	-1.459	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.009	-0.005	8.916	-0.305	-0.305	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.882	-0.938	5.893	-38.893	-38.893	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.100	-0.036	6.645	-3.159	-3.159	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.011	0.006	8.828	-0.742	-0.742	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.041	-0.033	7.891	0.619	0.619	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.066	0.029	3.952	-4.073	-3.784	0.000	-0.073	-0.217	0.000
31	A	33	GLU	-1	-0.914	-0.960	2.294	-60.608	-57.142	3.208	-2.877	-3.797	-0.036
32	A	34	LEU	0	-0.038	-0.010	2.270	-6.847	-7.257	7.691	-3.291	-3.990	-0.040
33	A	35	LYS	1	0.976	1.013	2.997	32.822	34.023	0.079	-0.295	-0.985	-0.001
34	A	36	VAL	0	-0.054	-0.025	4.429	3.817	3.855	-0.001	-0.016	-0.022	0.000
35	A	37	VAL	0	-0.040	-0.012	8.146	0.618	0.618	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.002	0.000	10.751	0.993	0.993	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.846	0.892	14.054	17.763	17.763	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.033	0.024	17.380	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.008	0.037	20.863	0.047	0.047	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.823	-0.899	23.997	-11.728	-11.728	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.904	-0.961	26.953	-9.633	-9.633	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.023	-0.023	28.188	0.277	0.277	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.042	0.014	28.259	-0.347	-0.347	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.928	0.970	29.180	8.462	8.462	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.019	0.015	27.963	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.036	-0.019	26.516	0.282	0.282	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.021	0.018	29.592	0.028	0.028	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.041	0.034	32.433	0.152	0.152	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.897	-0.965	33.100	-8.152	-8.152	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.912	-0.955	34.470	-7.979	-7.979	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.017	0.001	31.596	-0.238	-0.238	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.911	-0.957	28.872	-10.453	-10.453	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.972	0.960	30.143	8.230	8.230	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.962	-0.962	31.453	-9.121	-9.121	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.006	-0.014	26.761	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.879	-0.923	26.865	-10.563	-10.563	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.014	-0.001	26.639	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.796	0.894	25.842	9.919	9.919	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.023	0.023	21.616	-0.531	-0.531	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.021	-0.013	21.843	-0.557	-0.557	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.873	0.950	22.864	10.835	10.835	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.041	0.016	18.621	-0.293	-0.293	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.001	-0.002	17.904	-0.690	-0.690	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.924	0.961	17.880	11.059	11.059	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.971	-0.995	18.001	-14.534	-14.534	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.038	0.016	13.484	-0.525	-0.525	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.812	-0.909	14.157	-15.774	-15.774	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.901	0.952	15.882	12.535	12.535	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.860	-0.902	14.063	-17.697	-17.697	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.030	-0.007	12.148	-1.019	-1.019	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.086	-0.018	9.640	-1.733	-1.733	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.812	-0.920	6.709	-30.551	-30.551	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.010	-0.041	10.098	1.518	1.518	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.001	0.020	11.715	-0.589	-0.589	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.031	0.018	11.553	0.116	0.116	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.003	0.003	15.173	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.003	0.010	17.018	0.360	0.360	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.010	-0.008	18.788	0.471	0.471	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.044	0.019	22.464	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.033	0.013	24.453	0.206	0.206	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.791	-0.881	23.051	-12.791	-12.791	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.019	0.015	23.442	0.211	0.211	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.093	0.033	24.181	-0.407	-0.407	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.013	0.004	21.085	-0.233	-0.233	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.953	-0.981	23.193	-10.456	-10.456	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.836	0.914	25.809	9.843	9.843	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.072	0.016	20.087	0.059	0.059	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.867	0.941	20.380	13.103	13.103	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.909	0.957	22.461	9.746	9.746	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.080	-0.033	23.667	0.274	0.274	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.039	0.005	17.851	0.033	0.033	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.049	-0.025	19.260	0.486	0.486	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.037	0.001	13.947	-0.483	-0.483	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.064	-0.037	13.510	0.877	0.877	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.028	0.029	15.383	-0.597	-0.597	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.034	-0.019	13.828	0.884	0.884	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.044	0.032	17.077	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.008	0.000	19.249	-0.134	-0.134	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.077	0.034	20.056	0.111	0.111	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.060	-0.085	22.308	0.093	0.093	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.064	-0.039	18.398	-0.234	-0.234	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.004	0.002	20.446	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.009	-0.001	22.389	0.301	0.301	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.011	0.001	22.060	0.292	0.292	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.027	-0.024	17.463	0.088	0.088	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.039	0.030	22.090	0.057	0.057	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.005	0.002	25.335	0.327	0.327	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.102	-0.033	22.978	0.287	0.287	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.058	-0.030	19.945	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.024	0.012	26.496	0.308	0.308	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.943	0.967	29.828	8.959	8.959	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.876	0.951	32.178	8.673	8.673	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.055	0.036	29.396	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.012	0.019	31.858	0.355	0.355	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.034	-0.024	29.996	-0.410	-0.410	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.002	0.004	29.955	0.329	0.329	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.001	-0.015	29.636	-0.813	-0.813	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.009	-0.014	30.023	0.059	0.059	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.014	-0.015	31.983	0.305	0.305	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.956	-0.971	30.298	-9.967	-9.967	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.903	-0.946	34.086	-8.390	-8.390	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.007	-0.041	31.446	-0.403	-0.403	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.012	0.004	28.471	0.194	0.194	0.000	0.000	0.000	0.000
124	A	126	LYN	0	0.119	0.039	29.441	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.010	0.037	25.863	0.134	0.134	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.012	-0.001	26.546	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.915	0.959	29.063	8.812	8.812	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.091	-0.071	30.633	0.235	0.235	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.061	-0.003	25.266	0.084	0.084	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.002	0.006	28.496	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.070	0.054	31.276	0.190	0.190	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.090	-0.057	34.631	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.006	-0.009	32.571	0.303	0.303	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.047	0.002	33.065	-0.221	-0.221	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.050	-0.025	34.791	0.270	0.270	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.024	-0.025	36.194	0.273	0.273	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.835	-0.887	35.116	-8.975	-8.975	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.847	-0.899	34.908	-7.944	-7.944	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.006	-0.001	34.309	-0.379	-0.379	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.030	-0.003	32.921	0.218	0.218	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.020	0.003	35.934	0.038	0.038	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.042	0.011	39.367	0.020	0.020	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.052	-0.016	33.161	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.002	0.007	35.411	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.006	0.008	30.863	-0.500	-0.500	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.065	0.027	25.992	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.014	-0.028	27.019	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.797	-0.900	29.825	-8.929	-8.929	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.079	-0.014	28.388	0.197	0.197	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.028	-0.014	26.404	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.057	-0.044	30.401	0.203	0.203	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.845	-0.936	33.994	-8.811	-8.811	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.080	-0.040	36.183	0.055	0.055	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.076	0.027	34.857	0.042	0.042	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.962	0.995	29.209	10.012	10.012	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.942	0.961	33.196	7.602	7.602	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.899	-0.941	35.836	-7.957	-7.957	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.006	-0.007	30.088	0.044	0.044	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.032	0.009	31.938	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.040	-0.041	33.674	0.033	0.033	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.012	0.017	34.444	0.151	0.151	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.029	0.019	31.926	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.880	0.943	33.635	8.598	8.598	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.812	0.893	36.557	8.277	8.277	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.001	0.011	32.967	0.141	0.141	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.951	0.984	34.100	9.033	9.033	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.963	-0.978	36.152	-7.338	-7.338	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.878	0.948	38.885	7.942	7.942	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.001	-0.003	38.583	0.044	0.044	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.058	-0.015	33.054	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.931	-0.996	32.216	-9.251	-9.251	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.008	0.004	26.616	-0.276	-0.276	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.009	0.002	28.422	0.295	0.295	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.000	0.022	26.024	-0.528	-0.528	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.008	-0.014	23.867	0.436	0.436	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.038	0.012	25.223	-0.425	-0.425	0.000	0.000	0.000	0.000
177	A	179	CYS	0	0.012	0.004	26.087	0.073	0.073	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.013	-0.007	20.618	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.027	0.014	21.680	-0.512	-0.512	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.009	-0.014	24.074	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.006	-0.023	18.789	0.175	0.175	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.083	-0.037	19.688	-0.648	-0.648	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.042	-0.012	20.751	-0.189	-0.189	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.011	0.022	21.241	0.094	0.094	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.017	-0.003	21.898	0.206	0.206	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.039	0.012	22.160	0.327	0.327	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.025	0.017	21.402	0.313	0.313	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.003	0.010	23.835	0.370	0.370	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.011	-0.013	27.190	0.447	0.447	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.863	-0.935	24.385	-12.402	-12.402	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.982	-0.977	27.512	-10.630	-10.630	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.968	-0.977	28.885	-8.736	-8.736	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.079	-0.060	30.732	0.350	0.350	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.019	-0.005	30.329	0.224	0.224	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.086	-0.042	29.628	0.149	0.149	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.034	0.017	24.772	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.015	0.012	25.011	0.419	0.419	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.021	-0.030	21.285	-0.623	-0.623	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.733	-0.861	18.617	-15.778	-15.778	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.022	-0.004	19.610	-0.702	-0.702	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.027	-0.006	14.860	-0.482	-0.482	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.021	0.013	14.198	-1.288	-1.288	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.026	0.014	14.945	-1.008	-1.008	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.043	-0.044	15.175	-0.540	-0.540	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.041	0.019	11.717	-0.657	-0.657	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.037	0.023	11.359	-1.371	-1.371	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.043	-0.019	13.050	-0.180	-0.180	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.010	-0.013	10.728	0.117	0.117	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.024	0.008	6.758	-0.764	-0.764	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.015	0.015	9.666	-0.451	-0.451	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.070	-0.039	12.524	0.677	0.677	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.017	-0.013	7.242	0.821	0.821	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.896	0.953	6.716	30.204	30.204	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.846	0.961	10.170	17.000	17.000	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.931	0.957	11.247	18.706	18.706	0.000	0.000	0.000	0.000

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