FMO DATABASE

FMODB ID: QV58Y

Calculation Name: 3RV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RV1

Chain ID: A

ChEMBL ID:

UniProt ID: A7TR32

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2346712.68286
FMO2-HF: Nuclear repulsion	2258926.794354
FMO2-HF: Total energy	-87785.888506
FMO2-MP2: Total energy	-88043.079141

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:15:SER)

Summations of interaction energy for fragment #1(A:15: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.
-24.54	-20.911	5.789	-3.809	-5.608	0.027

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.022

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	17	GLU	-1	-0.792	-0.876	3.486	-3.171	-1.169	0.006	-0.900	-1.108	0.002
4	A	18	LEU	0	0.044	0.022	2.215	-1.794	-0.349	0.925	-0.700	-1.669	-0.004
5	A	19	LYS	1	0.868	0.931	2.008	-18.441	-18.259	4.858	-2.209	-2.831	0.029
6	A	20	VAL	0	0.005	0.010	6.424	0.078	0.078	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.743	0.852	6.393	0.609	0.609	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.782	-0.870	8.634	-0.288	-0.288	0.000	0.000	0.000	0.000
9	A	23	PHE	0	-0.019	0.007	10.217	0.074	0.074	0.000	0.000	0.000	0.000
10	A	24	TYR	0	0.001	-0.043	12.211	0.002	0.002	0.000	0.000	0.000	0.000
11	A	25	ARG	1	0.791	0.874	11.823	0.292	0.292	0.000	0.000	0.000	0.000
12	A	26	LEU	0	-0.001	-0.003	14.486	0.007	0.007	0.000	0.000	0.000	0.000
13	A	27	HIS	0	-0.003	-0.003	16.117	0.006	0.006	0.000	0.000	0.000	0.000
14	A	28	ASN	0	0.024	0.005	17.921	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	29	ALA	0	0.039	0.028	19.293	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	30	CYS	0	-0.055	-0.028	19.514	0.004	0.004	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.004	0.005	22.196	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	32	LYS	1	0.859	0.913	24.063	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.025	0.023	24.889	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	34	LYS	1	0.831	0.902	26.406	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.882	-0.931	28.301	0.028	0.028	0.000	0.000	0.000	0.000
22	A	36	SER	0	-0.027	-0.043	28.834	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	37	ILE	0	0.001	-0.003	30.390	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	38	LYS	1	0.837	0.905	32.420	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	39	LEU	0	-0.015	-0.012	33.592	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	40	ILE	0	-0.027	-0.005	33.433	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	41	TYR	0	-0.015	-0.027	33.936	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.815	-0.887	38.185	0.050	0.050	0.000	0.000	0.000	0.000
29	A	43	ASN	0	0.000	0.012	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.032	0.002	41.833	0.000	0.000	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.021	0.004	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	VAL	0	-0.038	-0.027	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	47	THR	0	-0.002	0.001	43.006	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.907	-0.959	45.176	0.027	0.027	0.000	0.000	0.000	0.000
35	A	49	GLN	0	-0.024	-0.009	46.616	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	50	ASN	0	-0.002	-0.001	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	VAL	0	0.034	0.015	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	52	LEU	0	-0.032	-0.020	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.052	-0.026	52.051	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	54	LEU	0	0.030	0.032	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.014	-0.012	52.069	0.001	0.001	0.000	0.000	0.000	0.000
42	A	56	THR	0	-0.041	-0.026	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	57	ALA	0	-0.013	0.001	56.102	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.900	-0.911	57.830	0.004	0.004	0.000	0.000	0.000	0.000
45	A	59	ASN	0	-0.032	-0.031	55.712	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	THR	0	0.045	0.006	55.508	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	ILE	0	0.015	0.027	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.764	-0.863	50.988	0.006	0.006	0.000	0.000	0.000	0.000
49	A	63	TYR	0	-0.052	-0.056	51.123	0.000	0.000	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.036	-0.023	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.013	-0.013	46.157	0.000	0.000	0.000	0.000	0.000	0.000
52	A	66	LEU	0	0.000	-0.002	46.248	0.001	0.001	0.000	0.000	0.000	0.000
53	A	67	ASN	0	-0.052	-0.029	47.156	0.001	0.001	0.000	0.000	0.000	0.000
54	A	68	THR	0	-0.035	-0.008	42.727	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	69	PRO	0	0.036	0.007	39.567	0.002	0.002	0.000	0.000	0.000	0.000
56	A	70	THR	0	0.008	0.004	38.085	0.002	0.002	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.042	0.029	39.538	0.003	0.003	0.000	0.000	0.000	0.000
58	A	72	ASN	0	-0.015	-0.009	41.932	0.004	0.004	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.001	0.011	35.101	0.003	0.003	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.012	0.010	37.736	0.004	0.004	0.000	0.000	0.000	0.000
61	A	75	LYS	1	0.923	0.939	38.788	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.042	-0.015	37.526	0.002	0.002	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.047	-0.027	32.990	0.004	0.004	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.027	-0.010	36.696	0.005	0.005	0.000	0.000	0.000	0.000
65	A	79	GLY	0	0.015	0.005	39.407	0.003	0.003	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.041	-0.024	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.833	0.911	36.638	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	82	TYR	0	-0.029	-0.009	37.478	0.005	0.005	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.063	-0.020	35.825	0.001	0.001	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.025	-0.032	29.356	0.006	0.006	0.000	0.000	0.000	0.000
71	A	85	ASP	-1	-0.714	-0.819	34.012	0.061	0.061	0.000	0.000	0.000	0.000
72	A	86	LEU	0	0.032	-0.013	28.415	0.008	0.008	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.024	-0.003	29.792	0.009	0.009	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.870	-0.930	31.557	0.088	0.088	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.037	0.011	26.345	0.010	0.010	0.000	0.000	0.000	0.000
76	A	90	PHE	0	0.009	-0.008	23.740	0.014	0.014	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.033	-0.013	27.689	0.007	0.007	0.000	0.000	0.000	0.000
78	A	92	SER	0	-0.055	-0.053	29.998	0.009	0.009	0.000	0.000	0.000	0.000
79	A	93	HIS	0	-0.079	-0.040	24.000	0.018	0.018	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.874	-0.919	25.179	0.185	0.185	0.000	0.000	0.000	0.000
81	A	95	PHE	0	0.006	0.012	20.860	0.013	0.013	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.825	0.890	24.014	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.793	-0.895	23.162	0.124	0.124	0.000	0.000	0.000	0.000
84	A	98	SER	0	-0.049	-0.033	22.768	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.042	-0.020	22.022	0.002	0.002	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.009	-0.026	17.323	0.017	0.017	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.870	-0.937	16.924	0.374	0.374	0.000	0.000	0.000	0.000
88	A	102	VAL	0	-0.046	-0.019	11.908	0.081	0.081	0.000	0.000	0.000	0.000
89	A	103	ASP	-1	-0.765	-0.841	14.185	0.285	0.285	0.000	0.000	0.000	0.000
90	A	104	MET	0	-0.050	-0.017	14.083	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	105	PHE	0	-0.064	-0.034	9.463	0.096	0.096	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.059	-0.008	11.977	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.909	0.940	14.195	-0.332	-0.332	0.000	0.000	0.000	0.000
94	A	108	TYR	0	0.006	0.013	15.381	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.045	0.023	16.311	0.012	0.012	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.056	0.051	11.298	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.025	0.023	13.481	0.008	0.008	0.000	0.000	0.000	0.000
98	A	112	TYR	0	-0.074	-0.052	11.436	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.767	-0.891	10.133	-0.735	-0.735	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.901	-0.957	6.429	-1.878	-1.878	0.000	0.000	0.000	0.000
101	A	115	ASN	0	-0.088	-0.051	9.917	0.112	0.112	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.018	-0.008	12.851	0.075	0.075	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.775	-0.859	11.642	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	118	ASN	0	-0.042	-0.041	10.618	0.129	0.129	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.021	-0.001	14.551	0.042	0.042	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.016	-0.001	17.482	0.030	0.030	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.016	-0.027	16.198	0.035	0.035	0.000	0.000	0.000	0.000
108	A	122	MET	0	-0.037	-0.003	18.791	0.008	0.008	0.000	0.000	0.000	0.000
109	A	123	HIS	0	0.006	-0.006	21.203	0.010	0.010	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.856	0.930	24.715	0.079	0.079	0.000	0.000	0.000	0.000
111	A	125	SER	0	-0.004	0.003	27.851	0.008	0.008	0.000	0.000	0.000	0.000
112	A	140	GLN	0	0.003	0.000	24.648	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	141	LEU	0	-0.041	-0.026	20.084	0.009	0.009	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.031	-0.044	23.609	0.001	0.001	0.000	0.000	0.000	0.000
115	A	143	ASN	0	0.053	0.028	22.073	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.759	-0.846	23.328	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	145	ARG	1	0.946	0.963	25.249	0.130	0.130	0.000	0.000	0.000	0.000
118	A	146	LEU	0	0.007	0.018	19.773	0.005	0.005	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.871	-0.928	24.028	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	148	PHE	0	0.001	-0.002	26.396	0.009	0.009	0.000	0.000	0.000	0.000
121	A	149	LEU	0	0.011	0.016	24.107	0.006	0.006	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.053	0.017	25.306	0.008	0.008	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.893	-0.927	26.139	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.035	-0.020	29.507	0.007	0.007	0.000	0.000	0.000	0.000
125	A	153	TRP	0	0.028	0.001	27.078	0.007	0.007	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.008	0.009	27.966	0.008	0.008	0.000	0.000	0.000	0.000
127	A	155	GLY	0	0.026	0.010	29.275	0.007	0.007	0.000	0.000	0.000	0.000
128	A	156	ALA	0	-0.015	0.012	31.349	0.005	0.005	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.031	0.009	26.579	0.006	0.006	0.000	0.000	0.000	0.000
130	A	158	VAL	0	0.004	0.004	30.877	0.006	0.006	0.000	0.000	0.000	0.000
131	A	159	SER	0	-0.033	-0.039	32.964	0.003	0.003	0.000	0.000	0.000	0.000
132	A	160	TYR	0	0.040	0.023	32.594	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	ILE	0	0.004	0.016	29.767	0.004	0.004	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.048	-0.029	34.373	0.004	0.004	0.000	0.000	0.000	0.000
135	A	163	TYR	0	-0.010	-0.007	37.757	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.027	-0.033	35.917	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.909	0.973	34.573	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	166	PHE	0	-0.026	-0.019	38.757	0.002	0.002	0.000	0.000	0.000	0.000
139	A	167	PRO	0	0.099	0.053	41.847	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.082	-0.051	44.046	0.000	0.000	0.000	0.000	0.000	0.000
141	A	169	ALA	0	-0.038	0.001	44.571	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	170	ASN	0	0.007	-0.001	46.494	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.808	-0.899	45.093	0.002	0.002	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.085	0.056	44.948	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	MET	0	-0.056	-0.034	45.570	0.001	0.001	0.000	0.000	0.000	0.000
146	A	174	LEU	0	-0.006	0.009	41.125	0.001	0.001	0.000	0.000	0.000	0.000
147	A	175	SER	0	-0.015	-0.046	40.701	0.000	0.000	0.000	0.000	0.000	0.000
148	A	176	GLN	0	-0.016	-0.001	41.115	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	177	MET	0	-0.025	-0.007	38.372	0.001	0.001	0.000	0.000	0.000	0.000
150	A	178	LYS	1	0.939	0.974	36.068	0.006	0.006	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.860	-0.928	36.438	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	180	SER	0	-0.099	-0.059	37.482	0.001	0.001	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.035	-0.015	32.206	0.003	0.003	0.000	0.000	0.000	0.000
154	A	182	VAL	0	-0.006	-0.008	32.489	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.008	0.017	33.375	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	184	ASN	0	0.029	-0.018	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	185	ASN	0	-0.032	-0.005	32.477	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	186	ASN	0	0.054	0.012	31.359	0.007	0.007	0.000	0.000	0.000	0.000
159	A	187	LEU	0	0.037	0.022	28.129	0.004	0.004	0.000	0.000	0.000	0.000
160	A	188	PHE	0	-0.023	-0.004	28.057	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	ASP	-1	-0.876	-0.937	28.561	0.031	0.031	0.000	0.000	0.000	0.000
162	A	190	TRP	0	-0.056	-0.030	26.306	0.010	0.010	0.000	0.000	0.000	0.000
163	A	191	SER	0	-0.008	-0.023	24.136	0.011	0.011	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.053	-0.032	23.834	0.006	0.006	0.000	0.000	0.000	0.000
165	A	193	LYS	1	0.926	0.964	24.939	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.014	-0.002	20.775	0.019	0.019	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.049	-0.035	20.050	0.013	0.013	0.000	0.000	0.000	0.000
168	A	196	PHE	0	0.061	0.030	18.704	0.002	0.002	0.000	0.000	0.000	0.000
169	A	197	THR	0	0.006	0.006	20.704	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.892	0.927	19.505	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	199	ARG	1	0.827	0.909	13.216	0.069	0.069	0.000	0.000	0.000	0.000
172	A	200	LEU	0	-0.037	-0.005	17.890	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.010	0.032	20.815	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	202	GLY	0	0.031	0.000	21.273	0.012	0.012	0.000	0.000	0.000	0.000
175	A	203	ASN	0	-0.032	-0.008	22.845	0.007	0.007	0.000	0.000	0.000	0.000
176	A	204	ILE	0	-0.013	0.001	25.201	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	205	ALA	0	0.019	0.019	27.334	0.003	0.003	0.000	0.000	0.000	0.000
178	A	217	LYS	1	0.801	0.869	30.740	0.044	0.044	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.956	0.965	26.235	0.047	0.047	0.000	0.000	0.000	0.000
180	A	219	TYR	0	-0.011	-0.025	24.631	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.038	0.046	25.463	0.004	0.004	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.717	-0.850	26.385	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	222	CYS	0	-0.048	-0.011	21.526	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	223	VAL	0	-0.010	0.004	21.750	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	224	GLN	0	-0.044	-0.037	23.337	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	225	ALA	0	0.018	0.007	21.922	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	226	TYR	0	-0.050	-0.050	15.159	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	227	ILE	0	-0.005	0.000	19.820	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	228	GLY	0	0.042	0.016	22.423	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	229	ALA	0	-0.023	-0.014	17.096	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	230	LEU	0	-0.059	-0.035	17.109	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	231	VAL	0	0.022	0.019	19.187	0.006	0.006	0.000	0.000	0.000	0.000
193	A	232	ILE	0	-0.023	-0.014	19.185	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	ASP	-1	-0.757	-0.883	14.841	-0.276	-0.276	0.000	0.000	0.000	0.000
195	A	234	ARG	1	0.757	0.882	16.305	0.047	0.047	0.000	0.000	0.000	0.000
196	A	235	PHE	0	-0.047	0.000	20.952	0.015	0.015	0.000	0.000	0.000	0.000
197	A	236	GLY	0	0.056	0.014	23.816	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.025	-0.032	25.873	0.002	0.002	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.912	-0.933	27.421	0.007	0.007	0.000	0.000	0.000	0.000
200	A	239	PHE	0	0.026	0.012	28.832	0.003	0.003	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.012	0.006	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.812	-0.906	31.955	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	242	ILE	0	-0.019	-0.010	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.807	0.898	30.636	0.061	0.061	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.912	-0.971	32.912	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	245	TRP	0	0.018	0.019	35.942	0.000	0.000	0.000	0.000	0.000	0.000
207	A	246	LEU	0	-0.013	-0.014	36.506	0.000	0.000	0.000	0.000	0.000	0.000
208	A	247	GLU	-1	-0.870	-0.909	33.603	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.922	-0.970	37.541	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.045	-0.025	40.726	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	SER	0	-0.066	-0.042	38.910	0.001	0.001	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.856	-0.912	40.084	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	252	LYS	1	0.897	0.935	41.435	0.038	0.038	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.864	0.925	41.083	0.034	0.034	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.037	0.013	36.000	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	255	ALA	0	0.022	0.032	39.053	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.827	0.927	40.995	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)