FMO DATABASE

FMODB ID: QYMYY

Calculation Name: 1VK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FNG3

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2379061.68769
FMO2-HF: Nuclear repulsion	2299147.904763
FMO2-HF: Total energy	-79913.782926
FMO2-MP2: Total energy	-80152.138592

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:1:SER)

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

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.
-0.896	0.193	-0.004	-0.462	-0.623	0.002

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.023

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	3	SER	0	0.005	0.004	3.869	-1.286	-0.197	-0.004	-0.462	-0.623	0.002
4	A	4	PHE	0	0.040	-0.002	6.234	0.375	0.375	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.825	-0.894	7.091	-1.291	-1.291	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.028	0.027	9.994	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.003	0.013	13.450	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.931	0.976	14.416	0.557	0.557	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.037	0.012	17.341	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.873	0.961	21.015	0.192	0.192	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.033	0.025	22.441	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.007	-0.015	25.688	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.799	-0.857	25.933	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.093	-0.056	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.041	-0.047	21.869	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.018	-0.034	18.561	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.050	0.043	18.231	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.069	-0.040	10.859	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.028	-0.028	14.903	0.082	0.082	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.802	0.890	8.085	0.406	0.406	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.051	0.029	13.492	0.085	0.085	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.058	-0.031	11.499	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.814	-0.859	14.896	0.080	0.080	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.040	-0.021	15.912	0.064	0.064	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.051	0.018	16.793	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.012	-0.013	18.411	0.045	0.045	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.020	-0.017	15.994	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.014	0.013	12.427	0.080	0.080	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.764	-0.861	9.743	1.632	1.632	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.034	0.004	10.286	0.158	0.158	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.030	-0.021	11.249	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.002	-0.002	6.288	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.015	0.004	6.808	-0.325	-0.325	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.031	0.016	10.420	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.054	-0.043	10.114	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.040	0.033	6.369	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.011	0.023	10.731	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.896	0.945	13.626	-0.820	-0.820	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.976	-0.989	10.315	0.567	0.567	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.747	-0.835	13.705	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.027	-0.007	15.230	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.112	-0.060	17.857	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.068	-0.021	14.499	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.039	-0.040	15.753	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.003	0.013	19.624	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.000	0.002	21.490	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.840	0.911	22.043	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.072	0.062	23.064	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.032	-0.016	19.576	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.000	0.018	22.114	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.035	-0.031	22.532	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.777	-0.866	24.418	0.044	0.044	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.028	-0.017	24.931	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.038	-0.029	24.076	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.017	-0.035	27.995	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.942	30.312	0.069	0.069	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.014	31.986	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.055	0.031	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.034	-0.035	37.345	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.097	-0.068	39.895	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.732	-0.822	40.471	0.062	0.062	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.026	0.009	39.407	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.818	-0.893	41.767	0.086	0.086	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.048	-0.055	42.824	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.767	0.885	45.186	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.043	0.029	41.362	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.886	0.923	42.136	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.051	0.047	38.793	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.050	-0.030	37.698	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	-0.005	36.642	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.040	-0.002	34.269	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.011	0.011	29.979	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.001	-0.007	25.212	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.020	-0.002	26.353	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.018	-0.031	22.594	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.009	0.007	20.449	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.892	0.961	20.514	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.042	-0.024	17.699	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.036	0.003	18.333	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.064	-0.052	16.828	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.854	0.904	19.518	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.022	-0.036	15.755	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.024	0.011	12.296	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.028	-0.008	15.771	0.041	0.041	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.035	-0.015	12.878	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.038	0.012	15.988	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.013	14.985	0.033	0.033	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.862	0.881	18.331	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	0.000	19.875	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.015	0.017	20.660	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.882	0.916	23.514	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.040	-0.001	25.817	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.052	0.014	23.667	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.037	0.010	21.479	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.781	-0.902	21.227	0.360	0.360	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.059	-0.032	16.114	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.038	0.015	17.483	0.054	0.054	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.816	0.899	19.896	-0.367	-0.367	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.838	-0.906	16.132	0.727	0.727	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.014	0.020	18.161	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.030	-0.032	19.646	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.808	0.880	17.865	-0.591	-0.591	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.029	-0.014	16.511	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.069	0.024	20.155	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.017	0.026	23.361	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.031	0.001	21.415	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.982	0.982	23.935	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.070	-0.030	19.567	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.040	0.024	20.438	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.040	0.030	23.736	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.048	-0.012	21.543	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.021	0.003	25.909	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.060	0.030	27.072	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.014	-0.022	29.414	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.082	-0.051	32.364	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.054	0.030	30.182	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.888	-0.938	33.467	0.078	0.078	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.894	-0.947	36.476	0.074	0.074	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.794	-0.890	31.171	0.096	0.096	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.047	-0.040	30.765	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.778	-0.866	33.048	0.110	0.110	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.053	0.040	33.792	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.052	-0.026	27.660	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.763	0.864	31.163	-0.109	-0.109	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.990	-1.004	33.162	0.103	0.103	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.056	-0.044	33.049	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.021	0.005	27.875	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.035	0.045	29.344	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.086	-0.038	24.386	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	-0.016	28.250	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.031	0.022	26.489	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.769	0.857	26.511	-0.255	-0.255	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	-0.019	27.230	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.021	0.018	28.187	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.022	0.013	29.982	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.020	-0.011	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.048	0.001	31.448	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.021	33.755	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.843	0.918	36.823	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.048	0.034	33.997	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.036	0.012	36.387	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.041	-0.012	38.115	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.980	-1.001	41.060	0.051	0.051	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.042	-0.014	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.737	0.818	37.017	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.012	0.025	42.509	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.107	-0.050	43.436	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.047	0.004	43.851	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.015	-0.006	43.814	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.005	0.003	39.501	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.824	-0.895	39.324	0.050	0.050	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.074	-0.024	40.063	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.053	-0.001	38.540	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.073	0.032	36.232	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.008	-0.010	29.739	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.863	0.896	33.140	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.796	-0.880	34.170	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.023	0.012	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.048	0.016	32.244	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.108	-0.063	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.835	0.903	37.162	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.005	0.016	34.979	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.019	-0.021	31.227	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.106	-0.033	35.618	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.037	0.026	33.186	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.950	-0.971	34.171	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.009	-0.011	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.039	0.024	34.462	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.054	-0.044	28.140	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.003	0.000	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.772	-0.858	31.711	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.055	-0.015	33.752	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.011	0.001	28.198	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLH	0	-0.072	-0.082	31.704	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.029	-0.007	34.075	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.758	0.874	32.097	0.073	0.073	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.064	0.035	28.324	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.834	-0.914	33.027	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.789	0.875	34.568	0.031	0.031	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.018	0.019	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.011	0.013	28.539	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.020	-0.014	23.973	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.876	-0.945	20.852	-0.201	-0.201	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.786	-0.893	23.684	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.036	-0.005	26.540	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.016	-0.006	18.887	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.844	-0.909	23.092	-0.123	-0.123	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.001	-0.008	24.076	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.006	0.014	23.749	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.008	-0.012	21.044	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.002	-0.005	22.563	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.820	-0.909	25.608	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.000	0.004	23.329	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.014	0.002	22.783	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.019	-0.004	24.476	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.010	0.010	27.353	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.027	-0.010	22.492	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.024	0.003	25.821	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.032	-0.009	28.398	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.006	-0.011	27.264	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.829	-0.916	26.239	0.030	0.030	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.026	-0.005	29.344	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.017	-0.021	32.997	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.058	-0.021	30.695	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-1.017	-1.002	31.277	0.039	0.039	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.828	-0.856	34.237	0.017	0.017	0.000	0.000	0.000	0.000

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