FMO DATABASE

FMODB ID: 82Z7Y

Calculation Name: 4UV2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UV2

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEA2

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2623752.197036
FMO2-HF: Nuclear repulsion	2533521.32392
FMO2-HF: Total energy	-90230.873116
FMO2-MP2: Total energy	-90495.323842

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:18:ALA)

Summations of interaction energy for fragment #1(A:18:ALA)

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.
-17.547	-12.124	2.33	-2.925	-4.83	0.003

Interaction energy analysis for fragmet #1(A:18:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.013

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	20	SER	0	0.030	0.007	3.152	-1.599	0.548	0.046	-0.957	-1.237	0.000
4	A	21	TYR	0	-0.014	-0.003	2.884	-0.078	0.909	0.093	-0.316	-0.765	-0.002
5	A	22	LYS	1	0.932	0.978	2.916	-11.861	-10.216	0.618	-0.984	-1.279	0.009
6	A	23	ASP	-1	-0.727	-0.817	6.295	-0.268	-0.268	0.000	0.000	0.000	0.000
7	A	24	LEU	0	0.004	0.001	7.555	0.192	0.192	0.000	0.000	0.000	0.000
8	A	25	THR	0	-0.024	-0.034	7.617	0.268	0.268	0.000	0.000	0.000	0.000
9	A	26	HIS	0	-0.145	-0.069	9.420	0.225	0.225	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.003	0.014	12.481	0.039	0.039	0.000	0.000	0.000	0.000
11	A	28	PRO	0	0.033	0.025	14.753	0.032	0.032	0.000	0.000	0.000	0.000
12	A	29	ALA	0	0.011	-0.001	18.509	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.036	0.024	19.692	0.014	0.014	0.000	0.000	0.000	0.000
14	A	31	THR	0	-0.025	-0.021	22.635	0.007	0.007	0.000	0.000	0.000	0.000
15	A	32	GLY	0	0.016	0.003	25.158	0.011	0.011	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.821	0.918	18.897	0.165	0.165	0.000	0.000	0.000	0.000
17	A	34	ILE	0	0.021	0.016	21.474	0.013	0.013	0.000	0.000	0.000	0.000
18	A	35	PHE	0	-0.019	-0.012	22.364	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	36	VAL	0	0.026	0.015	20.018	0.003	0.003	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.046	-0.010	22.929	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	38	VAL	0	-0.002	-0.006	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	39	TYR	0	0.018	0.004	21.916	0.018	0.018	0.000	0.000	0.000	0.000
23	A	40	ASN	0	-0.027	-0.031	21.075	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	41	ILE	0	-0.012	0.010	15.272	0.002	0.002	0.000	0.000	0.000	0.000
25	A	42	GLN	0	-0.015	-0.002	19.375	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.756	-0.849	19.849	-0.305	-0.305	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.889	-0.924	20.832	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	45	THR	0	-0.033	-0.028	18.849	0.019	0.019	0.000	0.000	0.000	0.000
29	A	46	GLY	0	-0.001	0.005	22.232	0.018	0.018	0.000	0.000	0.000	0.000
30	A	47	GLN	0	-0.061	-0.031	21.459	0.022	0.022	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.015	0.000	22.335	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	49	LYS	1	0.889	0.957	17.212	0.246	0.246	0.000	0.000	0.000	0.000
33	A	50	PRO	0	0.039	0.027	23.086	0.008	0.008	0.000	0.000	0.000	0.000
34	A	51	TYR	0	0.030	0.032	26.042	0.000	0.000	0.000	0.000	0.000	0.000
35	A	52	PRO	0	-0.033	-0.029	26.146	0.000	0.000	0.000	0.000	0.000	0.000
36	A	53	ALA	0	-0.011	-0.011	24.262	0.001	0.001	0.000	0.000	0.000	0.000
37	A	54	SER	0	0.024	0.009	26.166	0.008	0.008	0.000	0.000	0.000	0.000
38	A	55	ASN	0	0.035	0.002	26.823	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	56	PHE	0	0.001	0.002	27.362	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	57	SER	0	-0.052	-0.024	22.576	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	58	THR	0	0.026	0.016	19.512	0.011	0.011	0.000	0.000	0.000	0.000
42	A	59	ALA	0	-0.046	-0.032	19.443	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	60	VAL	0	0.037	0.030	14.524	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	61	PRO	0	0.016	0.016	12.775	0.034	0.034	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.041	-0.044	16.019	0.005	0.005	0.000	0.000	0.000	0.000
46	A	63	SER	0	0.004	-0.008	14.572	0.011	0.011	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.075	0.037	13.810	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	65	THR	0	0.059	0.023	14.399	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.036	0.019	15.443	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	67	MET	0	-0.005	0.013	10.407	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.055	0.033	11.479	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	69	VAL	0	0.003	0.004	13.676	0.007	0.007	0.000	0.000	0.000	0.000
53	A	70	THR	0	-0.034	-0.031	10.655	0.052	0.052	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.031	0.020	9.865	0.003	0.003	0.000	0.000	0.000	0.000
55	A	72	LEU	0	0.011	0.001	11.029	0.045	0.045	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.924	0.975	14.540	0.325	0.325	0.000	0.000	0.000	0.000
57	A	74	ASP	-1	-0.841	-0.914	10.084	-0.571	-0.571	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.016	-0.010	12.054	0.054	0.054	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.835	0.904	13.139	0.206	0.206	0.000	0.000	0.000	0.000
60	A	77	TRP	0	0.041	0.015	16.375	0.049	0.049	0.000	0.000	0.000	0.000
61	A	78	PHE	0	-0.001	0.021	16.462	0.026	0.026	0.000	0.000	0.000	0.000
62	A	79	ILE	0	-0.065	-0.033	19.069	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	80	PRO	0	0.011	0.014	18.025	0.013	0.013	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.081	-0.039	20.942	0.019	0.019	0.000	0.000	0.000	0.000
65	A	82	GLU	-1	-0.803	-0.908	22.962	-0.228	-0.228	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.871	0.921	24.451	0.175	0.175	0.000	0.000	0.000	0.000
67	A	84	GLN	0	0.067	0.054	21.931	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	85	GLY	0	-0.011	-0.004	25.661	0.012	0.012	0.000	0.000	0.000	0.000
69	A	86	LEU	0	-0.010	-0.011	27.787	0.011	0.011	0.000	0.000	0.000	0.000
70	A	87	GLN	0	0.003	0.000	30.279	0.009	0.009	0.000	0.000	0.000	0.000
71	A	88	ASN	0	0.038	0.007	29.184	0.013	0.013	0.000	0.000	0.000	0.000
72	A	89	LEU	0	0.045	0.026	28.773	0.008	0.008	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.022	-0.016	31.945	0.009	0.009	0.000	0.000	0.000	0.000
74	A	91	ASN	0	0.010	0.001	35.248	0.010	0.010	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.836	-0.913	32.671	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.846	0.913	33.498	0.097	0.097	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.842	0.919	37.222	0.083	0.083	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.055	0.028	37.623	0.005	0.005	0.000	0.000	0.000	0.000
79	A	96	ILE	0	-0.001	0.005	35.620	0.004	0.004	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.905	0.941	39.554	0.073	0.073	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.044	0.030	42.946	0.003	0.003	0.000	0.000	0.000	0.000
82	A	99	ALA	0	-0.020	0.001	42.629	0.003	0.003	0.000	0.000	0.000	0.000
83	A	100	GLN	0	-0.053	-0.041	41.103	0.002	0.002	0.000	0.000	0.000	0.000
84	A	101	GLU	-1	-0.948	-0.964	45.764	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	102	ASN	0	-0.014	-0.013	48.188	0.003	0.003	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.029	-0.004	49.433	0.002	0.002	0.000	0.000	0.000	0.000
87	A	104	THR	0	0.000	-0.006	49.986	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.037	0.003	43.779	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.035	0.014	44.867	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	ILE	0	0.028	0.009	44.170	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.015	-0.012	41.600	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	109	ASN	0	0.003	-0.010	40.040	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.901	0.975	40.570	0.036	0.036	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.045	0.004	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	112	PRO	0	-0.031	-0.002	37.043	0.000	0.000	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.003	0.001	36.223	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	114	GLN	0	0.036	0.026	33.759	0.000	0.000	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.035	0.014	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.047	-0.029	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	117	THR	0	0.030	0.022	28.658	0.003	0.003	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.002	0.002	30.044	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	119	ALA	0	0.010	-0.012	26.776	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	120	ASN	0	0.014	0.010	28.854	0.006	0.006	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.028	0.038	22.957	0.002	0.002	0.000	0.000	0.000	0.000
105	A	122	MET	0	-0.053	-0.025	24.717	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.010	-0.007	18.524	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	124	GLU	-1	-0.822	-0.902	21.273	-0.201	-0.201	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.026	-0.003	18.987	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	126	SER	0	-0.029	-0.021	19.438	0.016	0.016	0.000	0.000	0.000	0.000
110	A	127	ILE	0	-0.042	-0.018	15.703	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	128	ILE	0	0.030	0.003	18.063	0.026	0.026	0.000	0.000	0.000	0.000
112	A	129	GLY	0	0.005	-0.003	18.235	0.030	0.030	0.000	0.000	0.000	0.000
113	A	130	TYR	0	-0.072	-0.070	14.377	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.881	-0.911	16.960	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	132	SER	0	-0.013	-0.028	16.161	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	133	ASN	0	-0.029	-0.009	18.209	0.013	0.013	0.000	0.000	0.000	0.000
117	A	134	VAL	0	0.025	0.022	18.738	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	135	LYS	1	0.884	0.942	19.724	0.024	0.024	0.000	0.000	0.000	0.000
119	A	136	SER	0	0.107	0.056	20.968	0.004	0.004	0.000	0.000	0.000	0.000
120	A	137	GLY	0	0.043	0.027	22.481	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	138	GLY	0	-0.027	-0.005	21.490	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	139	VAL	0	0.042	0.007	18.233	0.013	0.013	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.057	0.029	16.870	0.019	0.019	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.010	0.011	17.252	0.026	0.026	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.952	0.992	19.697	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	143	TYR	0	-0.033	-0.028	14.659	0.013	0.013	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.006	0.009	11.419	0.053	0.053	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.005	0.025	15.666	0.033	0.033	0.000	0.000	0.000	0.000
129	A	146	ILE	0	-0.048	-0.019	17.422	0.005	0.005	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.043	0.022	20.445	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	148	ALA	0	-0.056	-0.052	23.007	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	149	ASP	-1	-0.907	-0.956	25.083	0.014	0.014	0.000	0.000	0.000	0.000
133	A	150	THR	0	-0.017	0.008	21.318	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	GLN	0	-0.008	-0.030	21.495	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.103	-0.080	16.199	0.005	0.005	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.028	-0.023	14.149	0.024	0.024	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.019	-0.008	14.402	0.012	0.012	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-0.750	-0.833	11.799	-0.304	-0.304	0.000	0.000	0.000	0.000
139	A	156	GLN	0	-0.045	-0.040	12.231	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	157	ILE	0	-0.005	-0.002	11.412	0.017	0.017	0.000	0.000	0.000	0.000
141	A	158	ALA	0	0.015	0.021	13.309	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	159	VAL	0	-0.015	-0.017	12.814	0.007	0.007	0.000	0.000	0.000	0.000
143	A	160	ASN	0	-0.009	-0.002	15.615	0.023	0.023	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.034	-0.012	14.037	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.802	0.868	18.489	0.250	0.250	0.000	0.000	0.000	0.000
146	A	163	VAL	0	0.000	-0.008	21.048	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.021	0.006	23.375	0.014	0.014	0.000	0.000	0.000	0.000
148	A	165	ASN	0	0.034	-0.004	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.003	-0.007	29.059	0.006	0.006	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.072	-0.017	31.614	0.008	0.008	0.000	0.000	0.000	0.000
151	A	168	THR	0	-0.032	-0.064	33.710	0.003	0.003	0.000	0.000	0.000	0.000
152	A	169	GLY	0	-0.007	0.003	32.396	0.003	0.003	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.877	-0.889	32.018	-0.105	-0.105	0.000	0.000	0.000	0.000
154	A	171	ILE	0	-0.035	-0.036	25.825	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.017	-0.007	26.291	0.005	0.005	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.048	-0.054	21.769	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	174	SER	0	0.003	-0.003	21.819	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.007	0.031	16.527	0.013	0.013	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.021	-0.022	17.472	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	177	THR	0	-0.029	0.003	12.055	0.024	0.024	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.022	0.000	13.395	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.818	0.910	6.458	0.799	0.799	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.076	0.023	10.237	0.011	0.011	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.038	-0.023	5.864	0.024	0.024	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.032	0.012	9.945	0.016	0.016	0.000	0.000	0.000	0.000
166	A	183	SER	0	0.000	-0.016	10.309	0.043	0.043	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.054	0.017	12.143	0.011	0.011	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.837	-0.898	13.655	0.011	0.011	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.072	-0.033	13.604	0.017	0.017	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.023	-0.023	15.452	0.006	0.006	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.026	0.016	15.988	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	189	GLY	0	0.000	0.005	14.693	0.016	0.016	0.000	0.000	0.000	0.000
173	A	190	VAL	0	-0.061	-0.030	10.642	0.000	0.000	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.045	-0.001	9.618	0.000	0.000	0.000	0.000	0.000	0.000
175	A	192	ARG	1	0.876	0.937	9.334	-0.287	-0.287	0.000	0.000	0.000	0.000
176	A	193	PHE	0	-0.025	-0.032	2.824	-0.676	-0.210	0.110	-0.144	-0.433	-0.001
177	A	194	ILE	0	-0.027	-0.017	7.917	0.223	0.223	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.818	-0.890	6.341	-0.683	-0.683	0.000	0.000	0.000	0.000
179	A	196	TYR	0	-0.025	-0.007	8.473	0.076	0.076	0.000	0.000	0.000	0.000
180	A	204	VAL	0	0.020	0.004	7.972	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	205	GLY	0	-0.052	-0.024	5.745	0.325	0.325	0.000	0.000	0.000	0.000
182	A	206	TYR	0	0.012	0.000	6.185	-0.499	-0.499	0.000	0.000	0.000	0.000
183	A	207	THR	0	-0.021	-0.013	5.290	0.247	0.247	0.000	0.000	0.000	0.000
184	A	208	SER	0	0.037	0.026	6.534	0.021	0.021	0.000	0.000	0.000	0.000
185	A	209	ASN	0	-0.002	0.008	6.857	0.215	0.215	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.902	-0.958	8.754	-0.323	-0.323	0.000	0.000	0.000	0.000
187	A	211	PRO	0	0.039	0.018	8.555	-0.194	-0.194	0.000	0.000	0.000	0.000
188	A	212	VAL	0	0.052	0.036	8.823	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	213	MET	0	-0.001	-0.003	8.642	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	214	LEU	0	-0.027	-0.010	2.330	-0.589	-0.661	1.463	-0.444	-0.947	-0.003
191	A	215	CYS	0	-0.025	-0.011	5.620	-0.281	-0.281	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.042	0.027	7.946	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	217	MET	0	0.001	-0.011	5.656	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.014	0.002	3.908	0.089	0.194	0.000	-0.020	-0.084	0.000
195	A	219	ALA	0	0.021	0.011	5.478	0.174	0.174	0.000	0.000	0.000	0.000
196	A	220	ILE	0	0.009	0.001	9.131	0.115	0.115	0.000	0.000	0.000	0.000
197	A	221	GLU	-1	-0.828	-0.905	4.130	-3.557	-3.412	0.000	-0.060	-0.085	0.000
198	A	222	THR	0	-0.042	-0.042	7.510	0.170	0.170	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.032	0.021	9.619	0.132	0.132	0.000	0.000	0.000	0.000
200	A	224	VAL	0	0.022	0.004	11.557	0.099	0.099	0.000	0.000	0.000	0.000
201	A	225	ILE	0	-0.025	0.004	9.105	0.093	0.093	0.000	0.000	0.000	0.000
202	A	226	PHE	0	-0.013	-0.019	12.741	0.063	0.063	0.000	0.000	0.000	0.000
203	A	227	LEU	0	0.025	0.014	15.547	0.052	0.052	0.000	0.000	0.000	0.000
204	A	228	ILE	0	-0.028	-0.008	14.424	0.039	0.039	0.000	0.000	0.000	0.000
205	A	229	ASN	0	-0.001	-0.032	16.135	0.067	0.067	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.775	-0.834	18.878	-0.162	-0.162	0.000	0.000	0.000	0.000
207	A	231	GLY	0	0.019	-0.003	20.920	0.022	0.022	0.000	0.000	0.000	0.000
208	A	232	ILE	0	-0.041	-0.025	19.875	0.021	0.021	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.862	-0.905	23.280	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	234	ARG	1	0.813	0.896	24.222	0.172	0.172	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.021	0.000	27.015	0.005	0.005	0.000	0.000	0.000	0.000
212	A	236	LEU	0	-0.051	-0.017	24.807	0.004	0.004	0.000	0.000	0.000	0.000
213	A	237	TRP	0	-0.056	-0.034	20.186	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.886	-0.939	25.120	-0.093	-0.093	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.015	-0.011	20.412	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	240	GLN	0	-0.054	-0.018	23.912	0.019	0.019	0.000	0.000	0.000	0.000
217	A	241	ASN	0	-0.005	0.003	24.752	0.008	0.008	0.000	0.000	0.000	0.000
218	A	242	LYS	1	1.018	0.999	25.225	0.050	0.050	0.000	0.000	0.000	0.000
219	A	243	ALA	0	0.003	-0.001	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.884	-0.957	20.961	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.830	0.893	21.485	0.089	0.089	0.000	0.000	0.000	0.000
222	A	246	GLN	0	-0.034	-0.024	21.761	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	247	ASN	0	0.072	0.041	16.588	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.857	-0.931	16.079	0.029	0.029	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.027	-0.014	11.788	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	250	LEU	0	-0.003	0.004	14.196	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.007	0.004	16.629	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.830	0.921	8.650	0.242	0.242	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.041	-0.079	7.635	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	254	ARG	1	0.838	0.936	14.010	0.125	0.125	0.000	0.000	0.000	0.000
231	A	255	HIS	0	0.009	-0.006	17.142	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.105	-0.032	10.143	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	257	SER	0	-0.009	0.007	15.380	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.015	0.005	18.177	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ALA)