FMO DATABASE

FMODB ID: LJG69

Calculation Name: 2D13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D13

Chain ID: A

ChEMBL ID:

UniProt ID: O58996

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2619851.6619
FMO2-HF: Nuclear repulsion	2535560.636212
FMO2-HF: Total energy	-84291.025688
FMO2-MP2: Total energy	-84542.503432

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-24.072	-24.398	13.137	-5.741	-7.071	0.033

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	4	LEU	0	-0.024	-0.010	3.361	-1.400	1.280	0.031	-1.430	-1.281	0.000
4	A	5	ALA	0	0.007	0.006	6.092	0.411	0.411	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.808	-0.882	4.224	3.679	3.889	-0.001	-0.054	-0.155	0.000
6	A	7	VAL	0	-0.030	-0.012	6.567	-0.250	-0.250	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.040	0.019	9.833	0.249	0.249	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.019	-0.018	12.505	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.034	0.023	15.140	0.043	0.043	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.060	-0.056	17.298	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.046	0.009	19.590	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.045	0.028	21.557	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.053	0.029	22.740	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.800	0.861	22.758	0.033	0.033	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.736	-0.833	22.257	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.018	-0.005	19.700	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.004	0.020	18.017	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.066	-0.056	17.727	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.002	-0.005	17.372	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.015	0.010	12.038	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.024	-0.004	13.013	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.026	0.002	14.020	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.025	0.029	11.081	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.015	0.008	8.637	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.883	0.953	9.837	0.200	0.200	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.054	-0.044	11.727	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.021	0.015	7.708	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.034	-0.006	6.799	-0.711	-0.711	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.820	0.892	2.012	-23.537	-26.846	13.108	-4.254	-5.546	0.033
30	A	31	VAL	0	-0.009	-0.019	5.320	0.797	0.890	-0.001	-0.003	-0.089	0.000
31	A	32	ARG	1	0.866	0.959	6.049	-2.915	-2.915	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.013	0.002	8.511	0.147	0.147	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.003	0.007	12.145	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.018	0.001	14.934	0.050	0.050	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.067	-0.035	17.999	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.017	0.014	21.274	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.047	-0.023	24.377	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.006	0.004	27.818	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.901	-0.940	31.266	0.103	0.103	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.071	-0.026	32.767	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.001	-0.011	29.582	0.006	0.006	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.056	0.020	26.168	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.913	-0.938	25.262	0.154	0.154	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.027	0.014	25.451	0.016	0.016	0.000	0.000	0.000	0.000
45	A	55	THR	0	0.004	-0.015	21.109	0.013	0.013	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.007	0.001	20.495	0.029	0.029	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.057	-0.020	21.160	0.021	0.021	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.015	-0.001	19.322	0.021	0.021	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.039	0.023	16.233	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.923	0.970	15.652	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.024	0.019	16.973	0.008	0.008	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.011	0.003	13.498	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	63	GLY	0	-0.050	0.000	12.433	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.013	-0.005	9.842	0.138	0.138	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.002	-0.001	10.883	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.016	-0.009	13.875	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	67	ILE	0	0.023	0.024	15.570	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.870	0.933	18.642	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.035	0.016	22.318	0.020	0.020	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.010	-0.015	24.870	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	71	THR	0	-0.025	-0.036	28.589	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.863	0.932	31.016	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.016	-0.002	33.853	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.836	-0.911	35.867	0.102	0.102	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.833	0.892	33.287	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.821	-0.899	34.069	0.073	0.073	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.834	0.899	30.575	-0.162	-0.162	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.790	-0.881	29.559	0.105	0.105	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.023	-0.014	27.440	0.013	0.013	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.797	-0.877	26.516	0.162	0.162	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.793	-0.844	26.272	0.198	0.198	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.038	-0.027	21.738	0.027	0.027	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.862	0.928	22.097	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.011	-0.027	21.711	0.040	0.040	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.034	-0.017	19.592	0.041	0.041	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.037	-0.028	16.870	0.064	0.064	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.891	-0.953	17.149	0.323	0.323	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.005	0.013	18.233	0.014	0.014	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.112	-0.052	13.391	0.129	0.129	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.952	0.966	10.749	-1.084	-1.084	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.054	-0.028	9.340	0.358	0.358	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.812	-0.899	8.466	0.150	0.150	0.000	0.000	0.000	0.000
83	A	93	GLY	0	-0.002	-0.019	11.519	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.023	0.002	12.897	0.094	0.094	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.016	-0.007	13.268	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.030	0.010	16.185	0.049	0.049	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.002	-0.007	19.756	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.022	-0.009	21.991	0.002	0.002	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.024	0.021	24.798	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.074	0.021	27.268	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.015	-0.015	29.914	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.898	0.916	29.617	0.046	0.046	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.063	0.040	30.276	0.006	0.006	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.044	0.022	27.864	0.000	0.000	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.807	0.917	23.624	0.057	0.057	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.816	-0.915	25.887	0.022	0.022	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.781	0.882	27.507	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	108	ILE	0	-0.013	-0.003	21.736	0.016	0.016	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.843	-0.929	23.034	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.063	-0.042	24.096	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	VAL	0	0.044	0.028	22.271	0.007	0.007	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.011	-0.011	19.749	0.020	0.020	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.895	0.941	20.902	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.908	-0.936	23.358	0.134	0.134	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.043	-0.017	19.080	0.018	0.018	0.000	0.000	0.000	0.000
106	A	116	GLY	0	-0.021	0.002	18.781	0.027	0.027	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.048	-0.001	14.504	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	118	LYS	1	0.948	0.963	12.223	0.160	0.160	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.023	0.014	15.696	0.016	0.016	0.000	0.000	0.000	0.000
110	A	120	TYR	0	-0.008	-0.002	11.537	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	121	THR	0	0.002	-0.012	17.612	0.035	0.035	0.000	0.000	0.000	0.000
112	A	122	PRO	0	-0.003	0.011	17.475	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.010	-0.012	20.390	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	124	TRP	0	-0.059	-0.046	23.451	0.016	0.016	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.818	-0.886	25.631	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.839	0.943	23.618	0.172	0.172	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.768	-0.898	28.989	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	128	PRO	0	0.035	0.009	30.507	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.049	-0.045	31.240	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.019	-0.019	30.299	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.051	-0.036	23.501	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	132	MET	0	0.000	0.013	27.023	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.013	-0.009	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.805	-0.858	22.584	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.001	-0.008	23.871	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.023	-0.009	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.876	0.936	26.501	0.134	0.134	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.053	-0.013	20.250	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	139	GLY	0	0.015	0.004	21.866	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.035	-0.019	19.239	0.017	0.017	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.754	0.879	23.961	0.078	0.078	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.002	-0.013	25.335	0.011	0.011	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.030	0.031	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	144	PHE	0	0.025	0.009	30.423	0.004	0.004	0.000	0.000	0.000	0.000
135	A	145	VAL	0	-0.003	-0.006	30.124	0.002	0.002	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.008	0.001	33.118	0.007	0.007	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.063	-0.031	35.368	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	148	SER	0	0.018	0.024	38.034	0.005	0.005	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.057	0.042	39.973	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.012	0.003	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.060	0.026	44.399	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.082	-0.035	38.065	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	ASN	0	0.057	0.048	42.097	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.794	-0.915	42.425	0.014	0.014	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.074	-0.052	41.988	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	TRP	0	-0.009	-0.005	36.985	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.046	0.010	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.026	-0.011	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.752	0.872	35.517	0.016	0.016	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.816	-0.908	29.759	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.026	-0.005	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.029	0.007	30.865	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	163	TYR	0	0.091	0.028	30.714	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	LYS	1	0.884	0.947	35.045	0.034	0.034	0.000	0.000	0.000	0.000
155	A	165	ASN	0	0.031	0.001	35.653	0.005	0.005	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.019	0.019	32.190	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.754	-0.884	35.831	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.820	-0.883	39.139	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.020	0.014	34.656	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.804	0.918	38.247	0.064	0.064	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.792	0.887	39.614	0.052	0.052	0.000	0.000	0.000	0.000
162	A	172	LEU	0	0.011	-0.005	41.696	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	SER	0	0.004	-0.001	39.583	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.813	-0.891	41.715	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.782	0.868	44.451	0.029	0.029	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.019	-0.002	44.483	0.001	0.001	0.000	0.000	0.000	0.000
167	A	177	GLY	0	0.004	0.018	43.293	0.003	0.003	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.001	0.022	39.252	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	HIS	0	-0.043	-0.019	35.101	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.008	-0.010	33.955	0.001	0.001	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.028	-0.030	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	GLY	0	0.033	0.028	30.692	0.003	0.003	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.845	-0.942	31.283	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.016	0.004	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	GLY	0	0.007	0.004	34.116	0.006	0.006	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.859	-0.916	35.095	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	PHE	0	-0.008	-0.019	31.174	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.817	-0.875	30.843	0.050	0.050	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.024	-0.029	27.690	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.015	0.010	24.412	0.010	0.010	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.048	-0.012	21.491	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.041	0.027	23.439	0.017	0.017	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.756	-0.874	21.351	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	194	MET	0	-0.002	0.032	15.244	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.011	0.002	16.793	0.010	0.010	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.019	-0.002	12.167	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	197	PHE	0	-0.045	0.001	14.496	0.054	0.054	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.897	0.927	11.471	-0.149	-0.149	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.003	0.001	17.436	0.003	0.003	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.876	0.935	20.972	0.055	0.055	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.009	-0.001	22.351	0.017	0.017	0.000	0.000	0.000	0.000
192	A	202	VAL	0	-0.021	-0.013	25.458	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	203	ILE	0	0.004	-0.005	29.182	0.010	0.010	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.866	-0.917	31.973	0.049	0.049	0.000	0.000	0.000	0.000
195	A	205	ASP	-1	-0.848	-0.943	34.792	0.044	0.044	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.015	-0.007	35.142	0.006	0.006	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.886	-0.926	37.082	0.038	0.038	0.000	0.000	0.000	0.000
198	A	208	LYS	1	0.826	0.915	38.817	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.003	0.011	39.591	0.001	0.001	0.000	0.000	0.000	0.000
200	A	210	TRP	0	0.043	0.009	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.819	-0.908	44.121	0.026	0.026	0.000	0.000	0.000	0.000
202	A	212	GLY	0	-0.007	-0.003	46.475	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.113	-0.060	46.170	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.027	-0.012	40.431	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.068	0.018	40.348	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.830	0.898	34.003	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	217	PHE	0	-0.010	-0.001	34.054	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	218	ILE	0	0.025	0.018	34.403	0.003	0.003	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.016	-0.025	30.199	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.865	0.951	32.820	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	221	ARG	1	0.884	0.946	32.577	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	222	ALA	0	0.024	0.016	28.842	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	223	HIS	1	0.763	0.852	28.069	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	224	LEU	0	-0.011	-0.013	21.477	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.843	-0.909	24.950	0.013	0.013	0.000	0.000	0.000	0.000
216	A	226	TRP	0	-0.038	-0.023	17.609	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.817	0.907	18.930	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)