FMO DATABASE

FMODB ID: NNGNQ

Calculation Name: 2A35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A35

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HX10

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2425374.666109
FMO2-HF: Nuclear repulsion	2345964.471406
FMO2-HF: Total energy	-79410.194703
FMO2-MP2: Total energy	-79645.58312

3D Structure Molmil

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:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-7.267	-2.336	6.738	-4.026	-7.641	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.032

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	LYS	1	0.801	0.894	2.518	-2.080	0.619	1.161	-1.600	-2.260	-0.013
4	A	7	ARG	1	0.932	0.967	5.219	1.668	1.756	-0.001	-0.002	-0.084	0.000
5	A	8	VAL	0	0.037	0.016	6.348	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.020	0.028	9.089	0.146	0.146	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.008	-0.010	12.262	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.031	0.019	13.909	0.029	0.029	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.035	-0.010	17.438	0.016	0.016	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.005	-0.001	16.596	0.020	0.020	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.025	0.015	17.875	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.029	0.006	20.670	0.013	0.013	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.006	-0.005	20.070	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.024	-0.023	15.936	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.022	-0.008	15.897	0.005	0.005	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.883	-0.942	15.559	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.027	-0.047	15.448	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.043	-0.017	9.571	0.032	0.032	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.003	-0.006	11.051	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.913	-0.951	11.815	0.092	0.092	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.839	0.912	6.820	-0.963	-0.963	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.010	0.005	7.148	0.096	0.096	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.006	-0.008	7.462	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.058	-0.024	9.293	0.071	0.071	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.793	-0.880	4.092	2.267	2.398	0.000	-0.016	-0.115	0.000
26	A	29	PRO	0	0.021	0.008	5.879	-0.344	-0.344	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.034	-0.013	1.945	-2.476	-2.544	2.930	-1.041	-1.821	-0.001
28	A	31	LEU	0	0.048	0.043	4.514	-1.323	-1.188	-0.001	-0.011	-0.123	0.000
29	A	32	ALA	0	-0.084	-0.047	5.247	0.406	0.425	-0.001	-0.001	-0.017	0.000
30	A	33	LYS	1	0.833	0.903	8.071	0.688	0.688	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.000	0.012	8.968	-0.231	-0.231	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.022	0.019	11.001	0.087	0.087	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.011	-0.004	14.306	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.003	0.026	16.233	0.036	0.036	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.001	0.001	19.810	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.973	0.987	21.977	0.059	0.059	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.915	0.942	24.058	0.052	0.052	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.036	0.023	23.120	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.018	-0.004	17.753	0.013	0.013	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.005	-0.004	19.601	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.917	-0.957	18.823	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.058	0.009	12.668	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.004	0.000	15.525	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.764	0.884	7.950	0.078	0.078	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.031	-0.012	12.445	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.806	-0.882	14.615	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.012	-0.023	16.795	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.035	0.038	19.125	0.028	0.028	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.008	-0.011	22.167	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.008	-0.010	24.760	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.044	-0.028	25.633	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.043	0.018	20.688	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.014	0.003	24.458	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.873	-0.946	26.747	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.015	-0.009	22.818	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.029	-0.008	20.182	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.019	-0.022	22.483	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.043	-0.013	24.503	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.050	-0.002	18.063	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.864	-0.919	19.589	-0.313	-0.313	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.007	-0.008	16.520	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.061	-0.032	13.814	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.031	-0.031	11.245	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.802	-0.869	6.873	-2.715	-2.715	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.000	-0.021	6.721	0.263	0.263	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.004	0.008	9.148	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.034	0.010	7.137	0.072	0.072	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.039	-0.001	13.154	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	CYS	0	-0.014	-0.007	15.302	0.038	0.038	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.008	0.002	18.113	0.015	0.015	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.035	0.009	21.758	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.035	-0.019	24.728	0.007	0.007	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.021	-0.035	28.307	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.058	0.017	31.602	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.827	0.907	34.994	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.812	-0.898	32.052	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.042	-0.003	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.001	0.001	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.037	-0.052	36.743	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.892	-0.953	35.988	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.842	-0.903	34.847	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.005	0.003	34.165	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.019	-0.021	29.295	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.849	0.921	30.182	0.046	0.046	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.036	0.037	29.582	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.051	-0.032	26.213	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.778	-0.904	25.577	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.016	-0.009	25.410	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.858	-0.942	25.702	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.013	-0.005	24.018	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.019	-0.003	20.951	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.054	0.059	20.864	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.004	-0.003	22.475	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.005	-0.013	17.627	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.021	0.010	17.869	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.893	0.932	18.794	0.148	0.148	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.854	0.918	19.791	0.247	0.247	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.044	0.004	15.122	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.005	-0.001	16.357	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.884	-0.912	17.833	-0.232	-0.232	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.077	-0.023	16.381	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.007	-0.005	15.246	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.066	-0.011	12.289	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.951	0.953	7.055	0.527	0.527	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.014	0.004	7.256	0.054	0.054	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.037	-0.016	10.830	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.002	0.004	8.602	0.071	0.071	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.001	-0.002	12.851	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.005	0.003	16.414	0.035	0.035	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.047	-0.048	18.518	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.017	-0.032	21.595	0.006	0.006	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.033	0.013	23.944	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.011	-0.015	25.584	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.046	0.006	25.080	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.765	-0.893	27.158	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.003	0.020	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.839	0.900	31.236	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.001	0.019	32.824	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.046	0.008	34.704	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.029	-0.006	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.041	0.021	33.942	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.021	0.008	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.012	-0.023	29.432	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.903	0.967	29.530	0.013	0.013	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.016	0.015	28.683	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.872	0.947	23.251	0.024	0.024	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.043	0.021	25.472	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.874	-0.947	26.916	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.033	-0.009	21.845	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.728	-0.826	21.843	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.043	-0.013	23.026	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.028	0.017	25.232	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.008	-0.018	19.184	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.076	-0.059	20.904	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.930	-0.950	22.212	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.101	-0.046	20.427	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.017	0.017	20.807	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.057	-0.024	13.532	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.056	-0.016	13.193	0.028	0.028	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.008	-0.017	9.195	0.029	0.029	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.006	0.011	13.341	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.020	-0.022	11.323	0.055	0.055	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.010	-0.003	14.019	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.018	0.017	15.561	0.026	0.026	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.782	0.850	17.413	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.024	0.012	19.483	0.012	0.012	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.048	0.021	21.804	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.007	0.008	25.320	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.038	-0.004	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.024	0.007	26.233	0.010	0.010	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.030	0.018	28.457	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.066	-0.032	30.437	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.835	0.893	33.197	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.939	-0.950	31.368	0.048	0.048	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.806	-0.915	32.848	0.045	0.045	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.028	-0.006	29.414	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.957	0.970	29.471	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.032	0.014	21.993	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.008	-0.012	24.633	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.834	-0.889	25.955	0.021	0.021	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.023	-0.006	20.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.054	-0.005	20.039	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.024	-0.021	22.628	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.033	-0.008	25.096	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.004	0.017	26.510	0.007	0.007	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.029	0.016	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.017	0.003	31.450	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.848	0.904	32.846	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.040	0.027	35.196	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.041	0.025	31.018	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.046	0.003	32.187	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.045	0.018	28.638	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.931	0.959	27.110	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	177	TYR	0	0.046	-0.002	26.223	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	HIS	0	0.004	0.002	24.991	0.013	0.013	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.057	0.031	22.440	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.042	-0.014	20.984	0.010	0.010	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.835	-0.911	20.386	0.134	0.134	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.001	0.004	19.210	0.006	0.006	0.000	0.000	0.000	0.000
180	A	183	CYM	-1	-0.840	-0.844	16.753	0.215	0.215	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.832	-0.913	15.439	0.236	0.236	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.003	-0.005	15.354	0.031	0.031	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.014	0.009	13.143	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.813	0.858	11.072	-0.297	-0.297	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.017	-0.018	10.501	0.091	0.091	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.008	0.004	11.123	0.039	0.039	0.000	0.000	0.000	0.000
187	A	190	TRP	0	0.024	-0.003	2.694	-1.266	-0.464	0.528	-0.316	-1.014	-0.002
188	A	191	ARG	1	0.835	0.888	6.252	-0.493	-0.493	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.001	0.003	7.423	0.125	0.125	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.017	-0.007	5.729	0.008	0.008	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.065	-0.028	2.467	-1.219	-0.244	2.123	-1.024	-2.074	-0.004
192	A	195	GLU	-1	-0.923	-0.940	4.108	0.507	0.657	-0.001	-0.015	-0.133	0.000
193	A	196	GLU	-1	-0.969	-0.964	5.910	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.018	-0.002	7.502	-0.147	-0.147	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.842	0.925	11.201	0.106	0.106	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.015	0.009	14.149	0.022	0.022	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.014	0.002	15.523	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.825	0.905	12.553	-0.240	-0.240	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.009	0.006	16.628	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.027	-0.007	14.348	0.016	0.016	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.795	-0.905	17.824	0.046	0.046	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.029	-0.016	20.030	0.023	0.023	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.842	-0.928	21.325	0.137	0.137	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.870	-0.920	17.372	0.186	0.186	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.013	-0.001	15.560	0.039	0.039	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.922	0.970	17.188	-0.117	-0.117	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.934	0.970	17.685	-0.237	-0.237	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.016	-0.009	12.193	0.035	0.035	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.023	0.026	13.849	0.063	0.063	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.755	0.854	15.604	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.001	0.020	17.426	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.021	0.002	14.518	0.114	0.114	0.000	0.000	0.000	0.000

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