FMO DATABASE

FMODB ID: 3QM6L

Calculation Name: 3VN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VN5

Chain ID: A

ChEMBL ID:

UniProt ID: O67644

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptH
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3323781.530081
FMO2-HF: Nuclear repulsion	3221738.793682
FMO2-HF: Total energy	-102042.736399
FMO2-MP2: Total energy	-102342.354948

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-6.322	0.341	7.874	-5.044	-9.492	-0.013

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.025

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	4	LEU	0	-0.004	0.017	3.822	-2.321	0.268	-0.025	-1.257	-1.307	0.006
4	A	5	LYS	1	0.841	0.917	6.283	-0.074	-0.074	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.003	0.014	9.800	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.007	0.000	12.363	0.012	0.012	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.021	-0.013	15.914	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.006	0.000	18.299	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.767	-0.888	14.030	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.005	0.001	14.274	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.945	-0.963	15.309	0.049	0.049	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.890	0.940	16.745	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.018	-0.017	10.885	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.014	-0.008	14.228	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.022	0.002	15.632	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.074	-0.074	12.954	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.017	0.007	10.465	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.022	-0.009	14.660	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.051	-0.008	17.940	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.021	-0.008	15.431	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.037	-0.021	17.293	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.055	-0.035	10.376	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.953	0.970	16.130	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.984	0.991	16.393	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.028	-0.004	12.760	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.018	-0.015	17.247	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.035	0.011	14.064	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.030	0.028	16.124	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.011	-0.018	15.891	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.055	-0.023	13.153	0.019	0.019	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.082	-0.045	15.745	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.030	0.020	11.867	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.025	0.001	13.248	0.042	0.042	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.030	-0.005	12.683	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.922	-0.969	11.898	0.121	0.121	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.053	0.024	11.846	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.037	0.021	11.307	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.011	-0.009	10.498	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.048	-0.014	6.058	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.953	0.979	7.400	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.014	0.008	7.190	0.263	0.263	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.002	0.000	7.733	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.070	0.040	9.774	0.059	0.059	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.050	0.023	8.909	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.992	0.982	13.805	-0.123	-0.123	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.008	-0.004	12.520	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.062	0.028	13.860	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.033	-0.008	8.773	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.007	0.009	7.707	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.030	0.001	3.384	-0.766	-0.271	0.025	-0.180	-0.340	0.001
51	A	52	ILE	0	0.021	0.006	2.865	-2.454	-1.069	0.089	-0.458	-1.016	0.001
52	A	53	GLN	0	0.039	0.017	2.494	3.110	3.160	4.105	-1.600	-2.555	-0.015
53	A	54	GLY	0	0.046	0.018	4.186	-0.247	-0.154	-0.001	-0.008	-0.083	0.000
54	A	55	LYS	1	0.962	0.963	5.379	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.026	-0.011	7.604	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.021	-0.007	2.303	-1.809	-0.835	1.245	-0.704	-1.516	-0.002
57	A	58	GLU	-1	-0.899	-0.938	3.641	-1.202	-0.685	0.020	-0.150	-0.388	-0.001
58	A	59	LYS	1	0.957	0.960	4.531	0.472	0.517	-0.001	-0.001	-0.042	0.000
59	A	60	VAL	0	0.038	0.025	6.256	0.075	0.075	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.020	0.014	2.301	-0.955	-0.475	2.418	-0.683	-2.214	-0.003
61	A	62	LYS	1	0.980	0.991	4.911	0.304	0.339	-0.001	-0.003	-0.031	0.000
62	A	63	GLU	-1	-0.876	-0.888	8.129	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.012	-0.016	7.441	0.045	0.045	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.014	-0.009	6.252	0.028	0.028	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.035	-0.005	9.478	0.029	0.029	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.060	-0.028	12.336	0.017	0.017	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.006	0.024	10.397	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.880	-0.949	14.198	0.015	0.015	0.000	0.000	0.000	0.000
69	A	70	LYS	1	1.029	1.011	16.790	0.039	0.039	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.932	0.963	18.592	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.875	0.936	19.947	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.004	0.038	14.566	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.011	0.005	17.063	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.037	0.025	19.678	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.039	-0.017	21.811	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.758	-0.888	24.099	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.950	-0.995	27.545	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.037	0.015	30.381	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.023	0.019	34.145	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.890	0.941	31.728	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.028	-0.014	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.863	-0.928	38.857	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.004	0.003	40.856	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.053	0.017	43.232	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.043	0.019	41.884	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.055	-0.065	36.755	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.049	-0.016	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.017	-0.006	31.736	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.005	0.012	26.507	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.089	-0.049	26.017	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.006	-0.006	23.778	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.143	-0.083	17.874	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.004	-0.009	22.552	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.024	0.026	22.976	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.905	-0.956	22.425	0.030	0.030	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.831	-0.910	24.272	0.036	0.036	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.081	-0.055	27.275	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.028	-0.016	24.250	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.053	0.009	27.600	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.982	0.993	30.590	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.013	-0.004	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.022	-0.015	29.798	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.012	0.007	31.536	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.083	-0.035	34.401	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.046	-0.011	34.621	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.005	0.008	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.935	0.961	27.837	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.832	-0.889	33.917	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.050	0.006	36.603	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.903	0.934	39.312	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.964	0.980	41.691	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.065	0.027	37.574	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.044	0.005	40.896	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.716	-0.865	42.476	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.886	0.928	43.115	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.803	0.923	40.152	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.042	0.018	37.520	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.854	-0.919	38.767	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.965	0.979	40.442	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.012	-0.005	36.171	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.027	0.017	33.992	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.028	-0.018	36.057	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.014	-0.001	37.467	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.023	-0.002	31.709	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.916	0.973	32.311	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.028	-0.015	32.277	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.026	-0.007	30.944	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.014	0.000	26.988	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.967	1.003	22.318	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.010	-0.011	25.388	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.044	-0.035	22.817	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	TYR	0	0.038	0.022	24.933	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.869	-0.929	29.882	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.013	0.001	30.624	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	LYS	1	1.021	0.997	34.722	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.001	0.017	38.483	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.892	-0.935	40.624	0.006	0.006	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.910	-0.965	33.495	0.011	0.011	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.010	-0.017	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.025	0.000	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.908	0.956	37.152	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.009	-0.003	32.066	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.003	0.009	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.956	0.973	36.640	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.960	0.996	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.019	-0.021	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.865	0.937	32.894	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.037	0.001	31.975	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.071	0.046	32.227	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.084	0.042	29.168	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.956	0.978	27.861	0.010	0.010	0.000	0.000	0.000	0.000
152	A	155	MET	0	-0.020	0.013	27.697	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	MET	0	0.021	0.014	27.778	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.012	0.028	22.681	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	HIS	0	-0.074	-0.022	23.261	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.031	-0.001	24.011	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.085	0.022	22.107	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.941	0.975	18.985	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.012	0.026	19.142	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.064	-0.027	20.603	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.035	0.009	15.902	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.944	-0.962	15.322	0.071	0.071	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.884	0.935	16.372	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.008	-0.011	17.417	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.821	0.914	10.175	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.932	-0.958	14.275	0.129	0.129	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.809	-0.883	15.687	0.051	0.051	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.012	0.032	14.177	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.025	-0.014	12.815	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.006	-0.015	8.369	0.009	0.009	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.878	-0.941	10.310	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.029	-0.016	12.975	0.009	0.009	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.009	0.008	16.658	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	178	VAL	0	-0.023	-0.024	19.629	0.005	0.005	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.869	-0.932	22.257	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.885	0.949	24.757	0.021	0.021	0.000	0.000	0.000	0.000
177	A	181	TYR	0	0.026	-0.008	24.344	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.102	-0.078	25.591	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.009	-0.001	26.910	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	SER	0	0.032	0.019	24.897	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.114	0.048	17.698	0.010	0.010	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.052	-0.006	21.184	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.037	-0.035	17.096	0.006	0.006	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.045	0.027	13.859	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.946	-0.996	11.455	-0.145	-0.145	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.858	-0.907	10.592	0.008	0.008	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.025	-0.009	12.088	0.010	0.010	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.001	0.013	14.642	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	193	PHE	0	-0.054	-0.040	17.767	0.006	0.006	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.804	-0.894	21.543	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.013	-0.003	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.958	-1.011	25.985	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.005	0.005	27.011	0.002	0.002	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.959	-0.975	21.484	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.914	0.972	24.260	0.007	0.007	0.000	0.000	0.000	0.000
196	A	200	ASN	0	0.032	-0.028	21.046	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.062	-0.016	24.496	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.059	0.019	23.047	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	VAL	0	0.038	0.036	23.532	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.011	0.005	25.999	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.020	-0.016	27.927	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.000	-0.005	26.323	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	SER	0	0.010	0.025	28.467	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.046	-0.020	31.224	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	PHE	0	-0.020	-0.027	30.506	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.047	0.020	30.777	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.959	0.984	32.744	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.004	-0.008	35.929	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.961	0.959	32.072	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.014	0.021	36.588	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.035	0.000	38.185	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.033	-0.017	39.744	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.018	-0.013	39.573	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.010	-0.004	41.675	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.915	0.967	44.509	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.851	-0.917	43.960	0.008	0.008	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.050	-0.018	44.969	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.872	-0.944	47.578	0.004	0.004	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.807	0.905	47.548	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.939	-0.977	49.162	0.006	0.006	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.020	-0.012	50.281	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	GLY	0	-0.026	0.011	53.437	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.020	0.000	53.054	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.946	0.958	51.823	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.005	-0.011	47.144	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	PRO	0	-0.059	-0.009	48.535	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.819	0.886	43.384	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.016	0.013	43.222	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	THR	0	-0.012	-0.035	42.236	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	0.010	0.003	45.353	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.969	0.980	48.662	0.003	0.003	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.755	-0.884	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.028	0.002	46.986	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.838	0.908	46.191	0.002	0.002	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.918	-0.966	50.157	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	LEU	0	0.026	0.023	51.590	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.016	-0.008	48.750	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.893	0.939	50.704	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.079	-0.027	53.028	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.029	-0.004	49.490	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.977	0.986	53.511	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.001	-0.001	50.508	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.059	0.042	48.269	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.860	-0.949	45.110	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.963	0.988	44.114	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.028	-0.023	44.956	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.026	-0.012	44.001	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.832	0.945	37.472	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.015	-0.007	41.776	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	ASN	0	-0.011	0.007	38.930	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	PHE	0	-0.020	-0.002	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.020	0.001	43.344	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)