FMO DATABASE

FMODB ID: 17G9Z

Calculation Name: 3DNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DNH

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI98

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2822929.078498
FMO2-HF: Nuclear repulsion	2733893.362669
FMO2-HF: Total energy	-89035.715829
FMO2-MP2: Total energy	-89301.326515

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:VAL)

Summations of interaction energy for fragment #1(A:4: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.
-1.048	0.265	-0.01	-0.585	-0.717	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.011

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	PRO	0	0.009	0.012	3.857	-1.711	-0.398	-0.010	-0.585	-0.717	0.002
4	A	7	PRO	0	-0.002	0.000	6.452	0.494	0.494	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.006	-0.010	8.800	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.033	-0.005	11.712	0.019	0.019	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.006	0.003	12.863	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.009	0.003	12.441	0.054	0.054	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.982	0.999	15.551	0.146	0.146	0.000	0.000	0.000	0.000
10	A	24	PHE	0	0.034	0.029	26.583	0.000	0.000	0.000	0.000	0.000	0.000
11	A	25	GLU	-1	-0.769	-0.878	26.224	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.006	0.009	23.767	0.004	0.004	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.048	0.020	22.199	0.005	0.005	0.000	0.000	0.000	0.000
14	A	28	ARG	1	0.843	0.893	24.764	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.028	-0.009	28.431	0.004	0.004	0.000	0.000	0.000	0.000
16	A	30	ALA	0	0.007	0.006	24.072	0.003	0.003	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.819	0.900	24.906	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.723	-0.833	27.078	0.029	0.029	0.000	0.000	0.000	0.000
19	A	33	VAL	0	-0.050	-0.006	27.931	0.002	0.002	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.020	0.006	23.964	0.000	0.000	0.000	0.000	0.000	0.000
21	A	35	HIS	1	0.898	0.933	27.358	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	36	THR	0	-0.037	-0.027	30.370	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.021	-0.023	30.115	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.811	0.895	31.850	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	39	THR	0	-0.052	-0.023	32.712	0.005	0.005	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.023	0.012	27.415	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.010	0.018	27.998	0.001	0.001	0.000	0.000	0.000	0.000
28	A	42	LEU	0	-0.012	-0.018	24.455	0.003	0.003	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.010	0.002	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	44	THR	0	0.017	0.012	22.017	0.011	0.011	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.025	0.007	17.612	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.758	-0.853	22.019	0.029	0.029	0.000	0.000	0.000	0.000
33	A	47	PRO	0	-0.054	-0.022	21.985	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.032	-0.010	23.057	0.000	0.000	0.000	0.000	0.000	0.000
35	A	49	SER	0	-0.038	-0.047	24.653	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.010	0.009	21.371	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.029	-0.009	21.593	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	52	PRO	0	-0.016	-0.003	22.980	0.011	0.011	0.000	0.000	0.000	0.000
39	A	53	TYR	0	0.000	-0.005	24.176	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	54	THR	0	-0.003	-0.012	26.242	0.003	0.003	0.000	0.000	0.000	0.000
41	A	55	THR	0	-0.033	-0.018	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.011	0.006	30.198	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	57	THR	0	-0.025	-0.003	29.148	0.001	0.001	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.007	0.008	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.034	0.027	27.314	0.006	0.006	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.020	0.028	30.267	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.017	-0.013	27.279	0.003	0.003	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.803	-0.861	25.978	0.136	0.136	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.025	-0.002	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.737	-0.839	22.912	0.145	0.145	0.000	0.000	0.000	0.000
51	A	65	GLY	0	-0.049	-0.026	24.501	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	66	THR	0	-0.039	-0.042	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	67	PRO	0	-0.036	-0.020	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	68	PHE	0	-0.028	-0.005	24.369	0.014	0.014	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.012	-0.010	23.654	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	70	PHE	0	0.040	0.012	28.926	0.007	0.007	0.000	0.000	0.000	0.000
57	A	71	ALA	0	-0.014	-0.003	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	ALA	0	0.051	0.031	32.017	0.004	0.004	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.003	-0.001	31.640	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.004	-0.005	32.065	0.001	0.001	0.000	0.000	0.000	0.000
61	A	75	THR	0	-0.063	-0.037	32.300	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.040	0.016	30.355	0.005	0.005	0.000	0.000	0.000	0.000
63	A	77	HIS	0	0.082	0.030	27.577	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.003	0.010	26.802	0.009	0.009	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.857	0.905	27.071	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	80	ASN	0	0.017	0.015	23.908	0.003	0.003	0.000	0.000	0.000	0.000
67	A	81	MET	0	-0.007	0.005	22.596	0.010	0.010	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.788	-0.846	22.417	0.138	0.138	0.000	0.000	0.000	0.000
69	A	83	THR	0	-0.073	-0.029	22.452	0.004	0.004	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.786	-0.890	17.081	0.135	0.135	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.028	0.028	17.666	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.808	0.886	13.332	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.021	-0.013	17.591	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	88	SER	0	0.009	0.006	18.553	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	VAL	0	0.007	0.008	20.714	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	90	THR	0	-0.057	-0.032	23.000	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	91	LEU	0	0.018	0.029	25.077	0.000	0.000	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.073	0.023	27.885	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.017	0.032	30.881	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	PHE	0	-0.007	-0.039	30.405	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.026	-0.001	35.743	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.821	0.898	37.934	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.047	0.027	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.860	-0.918	38.255	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.028	0.015	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.004	-0.013	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.050	-0.035	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.025	0.018	33.399	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	PRO	0	0.000	0.006	29.942	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.811	0.886	27.246	0.029	0.029	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.005	-0.004	22.389	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.020	-0.011	20.349	0.006	0.006	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.029	-0.017	19.192	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.035	0.015	15.271	0.001	0.001	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.041	0.012	14.989	0.023	0.023	0.000	0.000	0.000	0.000
96	A	110	ARG	1	0.814	0.887	10.664	-0.458	-0.458	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.019	0.013	17.606	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.802	-0.863	18.168	0.341	0.341	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.813	0.879	21.173	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	114	ILE	0	-0.029	-0.010	24.619	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.044	0.023	26.950	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.004	-0.022	28.323	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.876	-0.941	31.340	0.116	0.116	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.800	-0.866	27.013	0.159	0.159	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.025	-0.009	31.378	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.008	0.005	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.032	0.023	32.315	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	122	ALA	0	0.020	0.008	30.795	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	123	ILE	0	0.028	0.001	32.704	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	124	ALA	0	-0.009	-0.001	35.867	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.926	0.943	29.440	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	126	TYR	0	-0.030	-0.023	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	ILE	0	-0.031	-0.024	35.383	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.038	-0.010	38.043	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.852	0.936	32.038	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	130	TYR	0	-0.050	-0.047	33.279	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	131	PRO	0	0.029	0.017	39.188	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.973	0.958	42.371	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.039	0.020	38.399	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.918	0.965	40.462	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.001	0.028	43.203	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	TYR	0	0.003	-0.022	37.062	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	LEU	0	0.022	0.009	35.499	0.002	0.002	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.052	-0.019	39.085	0.004	0.004	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.034	-0.011	40.286	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	140	PRO	0	0.025	-0.005	39.564	0.004	0.004	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.779	-0.860	33.516	0.073	0.073	0.000	0.000	0.000	0.000
128	A	142	THR	0	-0.041	0.000	34.575	0.002	0.002	0.000	0.000	0.000	0.000
129	A	143	ARG	1	0.772	0.879	28.723	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	144	LEU	0	-0.002	-0.014	29.802	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	145	TYR	0	-0.019	-0.026	24.257	0.006	0.006	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.823	0.853	22.113	-0.187	-0.187	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.048	-0.024	18.962	0.011	0.011	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.843	0.895	13.165	-0.483	-0.483	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.036	-0.033	16.193	0.013	0.013	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.782	-0.869	11.287	0.565	0.565	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.005	-0.008	11.840	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.016	-0.001	14.244	0.015	0.015	0.000	0.000	0.000	0.000
139	A	153	GLN	0	-0.021	-0.020	17.568	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.007	0.029	20.310	0.010	0.010	0.000	0.000	0.000	0.000
141	A	155	ASN	0	0.007	-0.019	23.786	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	156	GLY	0	0.061	0.033	26.435	0.007	0.007	0.000	0.000	0.000	0.000
143	A	157	GLY	0	0.028	0.016	29.201	0.005	0.005	0.000	0.000	0.000	0.000
144	A	158	PRO	0	-0.021	-0.028	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.025	0.019	33.483	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	ARG	1	0.832	0.897	28.126	0.034	0.034	0.000	0.000	0.000	0.000
147	A	161	ASN	0	-0.003	0.002	24.468	0.006	0.006	0.000	0.000	0.000	0.000
148	A	162	ALA	0	0.005	0.007	22.820	0.007	0.007	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.010	-0.008	22.080	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.013	-0.005	15.614	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	165	ILE	0	-0.003	0.008	17.955	0.003	0.003	0.000	0.000	0.000	0.000
152	A	166	THR	0	0.018	0.008	13.598	0.003	0.003	0.000	0.000	0.000	0.000
153	A	167	PRO	0	-0.015	-0.028	13.397	0.002	0.002	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.050	-0.017	15.807	0.018	0.018	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.782	-0.895	17.409	0.025	0.025	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.038	-0.033	19.873	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	171	ARG	1	0.927	0.977	16.658	-0.205	-0.205	0.000	0.000	0.000	0.000
158	A	172	THR	0	-0.073	-0.036	22.657	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	173	ASP	-1	-0.823	-0.891	23.337	0.140	0.140	0.000	0.000	0.000	0.000
160	A	174	LEU	0	0.000	-0.021	24.755	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.033	-0.033	24.394	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	176	GLY	0	-0.011	0.006	27.148	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.012	0.010	30.450	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	178	GLU	-1	-0.868	-0.946	30.760	0.099	0.099	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.855	-0.921	32.992	0.052	0.052	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.019	-0.003	33.838	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	181	MET	0	-0.036	-0.024	30.946	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.018	-0.001	34.416	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.012	0.017	37.156	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.025	0.027	35.999	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.867	-0.938	36.608	0.064	0.064	0.000	0.000	0.000	0.000
172	A	186	SER	0	-0.023	-0.014	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.758	-0.849	40.748	0.038	0.038	0.000	0.000	0.000	0.000
174	A	188	ALA	0	0.030	0.010	39.487	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.072	-0.044	41.641	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.788	0.852	44.524	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.005	-0.011	42.576	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	ASN	0	-0.016	-0.008	42.241	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.021	0.001	46.401	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.001	0.017	48.843	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	LYS	1	0.958	0.967	50.335	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	196	GLY	0	-0.013	-0.017	50.746	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.784	-0.852	46.738	0.024	0.024	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.059	0.038	44.129	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	SER	0	-0.016	-0.016	44.454	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.824	0.877	46.675	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.062	0.023	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	ALA	0	0.018	0.015	41.856	0.000	0.000	0.000	0.000	0.000	0.000
189	A	203	VAL	0	-0.052	-0.032	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	LEU	0	-0.009	0.000	42.939	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.046	-0.005	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	GLY	0	-0.002	0.010	39.681	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.038	-0.010	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	208	LYS	1	0.895	0.928	42.831	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	209	THR	0	0.068	0.027	45.976	0.002	0.002	0.000	0.000	0.000	0.000
196	A	210	GLY	0	0.044	0.021	48.073	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.823	0.904	48.291	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	212	TRP	0	0.000	-0.003	40.176	0.002	0.002	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.847	0.918	42.952	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	214	ILE	0	0.032	0.017	38.915	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.026	-0.034	35.636	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.029	0.018	32.790	0.006	0.006	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.038	-0.009	35.078	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	218	ASP	-1	-0.757	-0.839	30.338	0.071	0.071	0.000	0.000	0.000	0.000
205	A	219	PRO	0	0.083	0.024	29.775	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	220	ASP	-1	-0.787	-0.871	28.370	0.057	0.057	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.004	-0.021	31.965	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	222	ILE	0	-0.031	0.003	34.609	0.004	0.004	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.775	-0.848	32.584	0.052	0.052	0.000	0.000	0.000	0.000
210	A	224	LEU	0	-0.021	-0.024	35.714	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	ALA	0	0.035	0.014	38.096	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	SER	0	0.022	0.015	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	ALA	0	-0.020	-0.020	42.119	0.001	0.001	0.000	0.000	0.000	0.000
214	A	228	SER	0	0.000	0.003	42.865	0.000	0.000	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.850	-0.904	39.924	0.017	0.017	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.022	-0.001	34.520	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	ALA	0	-0.015	-0.013	37.338	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	232	ARG	1	0.789	0.855	31.089	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.034	0.003	35.877	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	234	TRP	0	-0.047	-0.044	28.592	0.004	0.004	0.000	0.000	0.000	0.000
221	A	235	PHE	0	-0.038	-0.015	35.026	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.011	-0.007	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.957	-0.974	35.164	0.029	0.029	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.771	0.876	27.956	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	239	VAL	0	-0.059	-0.021	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	240	GLU	-1	-0.811	-0.911	30.969	0.072	0.072	0.000	0.000	0.000	0.000
227	A	241	THR	0	0.010	-0.004	34.821	0.002	0.002	0.000	0.000	0.000	0.000
228	A	242	LEU	0	0.014	0.003	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.882	0.908	41.079	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	244	GLN	0	0.131	0.075	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	245	PHE	0	0.043	0.023	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	246	GLU	-1	-0.815	-0.870	40.834	0.031	0.031	0.000	0.000	0.000	0.000
233	A	247	LYS	1	0.772	0.867	43.127	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	248	ALA	0	0.075	0.041	40.235	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	249	LEU	0	0.002	-0.004	42.232	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	250	ALA	0	-0.022	-0.005	44.403	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLN	0	0.006	0.010	42.477	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.007	0.001	40.554	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	253	LEU	0	-0.036	0.001	45.171	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	LYS	1	0.806	0.889	48.195	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)