FMO DATABASE

FMODB ID: 3QR3L

Calculation Name: 1VAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VAJ

Chain ID: A

ChEMBL ID:

UniProt ID: O57770

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2412582.144709
FMO2-HF: Nuclear repulsion	2331877.34401
FMO2-HF: Total energy	-80704.800699
FMO2-MP2: Total energy	-80943.404933

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:3:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-17.257	-6.386	9.869	-6.499	-14.241	-0.032

Interaction energy analysis for fragmet #1(A:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.044

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	5	ILE	0	-0.037	-0.019	3.285	-0.157	1.740	0.012	-0.792	-1.118	0.001
4	A	6	LYS	1	0.862	0.908	2.889	-0.885	0.747	0.273	-0.840	-1.064	-0.010
5	A	7	ASP	-1	-0.761	-0.868	3.805	-0.653	-0.090	0.008	-0.112	-0.460	0.000
6	A	8	GLU	-1	-0.772	-0.860	6.447	-1.179	-1.179	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.005	-0.015	7.047	0.035	0.035	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.066	0.038	7.653	0.136	0.136	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.841	-0.919	8.740	-0.331	-0.331	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.070	-0.028	11.794	0.074	0.074	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.030	0.005	10.120	0.072	0.072	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.017	0.016	12.334	0.060	0.060	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.852	0.901	14.269	0.409	0.409	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.059	-0.020	16.532	0.034	0.034	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.042	0.016	16.912	0.027	0.027	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.723	0.814	18.676	0.135	0.135	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.918	0.966	20.811	0.225	0.225	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.001	-0.008	21.684	0.013	0.013	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.023	0.020	21.931	0.014	0.014	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.767	-0.883	24.923	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.866	-0.915	26.344	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.037	0.024	27.479	0.009	0.009	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.018	-0.019	28.536	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.772	0.900	29.512	0.116	0.116	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.084	-0.069	31.701	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.007	0.019	32.844	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.870	0.937	30.523	0.092	0.092	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.764	-0.866	24.653	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.077	-0.029	21.703	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.884	-0.946	24.418	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.006	-0.016	19.933	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.033	0.010	19.335	0.018	0.018	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.893	0.928	20.698	0.214	0.214	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.872	-0.929	19.087	-0.298	-0.298	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.004	-0.022	15.969	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.002	0.013	12.287	0.027	0.027	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.018	0.001	14.445	0.014	0.014	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.853	-0.939	10.692	-0.763	-0.763	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.030	-0.014	9.512	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	TRP	0	-0.018	-0.010	13.054	0.095	0.095	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.852	-0.889	11.588	-0.460	-0.460	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.812	0.904	14.782	0.133	0.133	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.005	-0.001	8.054	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.027	0.031	13.240	0.018	0.018	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.014	-0.018	12.476	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.020	0.006	14.104	0.038	0.038	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.033	-0.005	15.057	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.004	-0.016	16.254	0.016	0.016	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.006	0.012	18.825	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.009	-0.006	17.534	0.014	0.014	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.879	0.919	21.545	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.018	-0.016	19.597	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.069	-0.038	23.011	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.018	0.004	24.052	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.022	0.004	23.453	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.059	0.040	19.472	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.041	0.018	21.425	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.100	-0.052	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.000	0.004	21.596	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.014	0.020	20.153	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.721	0.826	22.994	0.036	0.036	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.043	0.030	23.423	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.114	-0.059	18.533	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.023	0.017	20.739	0.012	0.012	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.044	0.002	18.466	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.042	0.000	17.955	0.018	0.018	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.045	0.019	16.878	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.011	0.003	16.897	0.011	0.011	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.029	0.033	15.671	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.009	-0.014	17.491	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.002	0.009	19.296	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.007	0.003	17.379	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.031	0.020	10.168	0.018	0.018	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.025	0.013	14.764	0.021	0.021	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.874	-0.958	16.417	-0.163	-0.163	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.024	-0.009	16.496	0.027	0.027	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.018	-0.006	14.645	0.021	0.021	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.041	-0.015	16.984	0.025	0.025	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.831	0.897	20.318	0.159	0.159	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.015	0.016	18.646	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.006	0.012	19.245	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.012	0.017	20.890	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.022	0.000	23.834	0.008	0.008	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.086	-0.054	21.647	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.024	0.009	23.766	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.071	-0.043	26.239	0.007	0.007	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.883	-0.935	27.877	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.738	-0.844	25.290	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.020	-0.017	28.012	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.768	0.860	23.244	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.024	-0.004	25.613	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.010	0.008	31.104	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.037	0.008	30.965	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.021	-0.002	26.642	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.848	0.930	29.922	0.038	0.038	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.015	0.000	29.410	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.824	-0.931	30.483	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.786	-0.866	28.907	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	101	MET	0	0.032	0.026	23.086	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.840	-0.874	25.978	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.119	-0.066	27.034	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.006	0.019	23.681	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.026	-0.004	18.588	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.004	-0.010	17.233	0.009	0.009	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.794	-0.888	13.140	0.011	0.011	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.014	-0.006	11.867	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.018	0.007	10.739	0.021	0.021	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.021	0.006	8.125	0.021	0.021	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.031	-0.012	8.775	0.028	0.028	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.031	-0.030	7.320	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.028	-0.036	9.872	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.006	0.006	13.337	0.067	0.067	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.913	-0.949	14.627	0.461	0.461	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.016	-0.019	17.300	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.041	-0.019	19.727	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.927	-0.957	21.952	0.187	0.187	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.026	-0.031	24.663	0.009	0.009	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.008	0.002	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.025	0.024	28.466	0.012	0.012	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.833	-0.945	28.078	0.124	0.124	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.843	-0.905	26.833	0.192	0.192	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.789	0.900	23.877	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.073	0.028	22.241	0.023	0.023	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.827	0.904	21.068	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.794	0.900	19.570	-0.182	-0.182	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.033	-0.009	16.506	0.040	0.040	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.903	0.946	12.312	-0.423	-0.423	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.065	0.034	13.540	0.023	0.023	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.015	-0.014	11.424	0.018	0.018	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.687	0.806	8.603	-0.512	-0.512	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.745	-0.847	9.707	0.488	0.488	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.013	0.016	12.523	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.002	-0.001	14.690	0.030	0.030	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.014	-0.024	17.750	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.030	0.013	20.925	0.015	0.015	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.809	-0.880	24.638	0.046	0.046	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.803	0.886	27.361	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.007	0.006	31.068	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.046	-0.030	31.777	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.039	0.005	30.747	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.016	-0.043	25.036	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.008	0.010	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.027	-0.006	17.329	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.020	-0.006	19.127	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.021	0.007	14.218	0.018	0.018	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.025	0.003	10.567	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.002	-0.012	12.454	0.039	0.039	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.011	0.009	13.693	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.030	0.016	15.474	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.033	-0.023	12.682	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.947	-0.961	16.124	0.045	0.045	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.064	-0.048	18.412	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.055	-0.010	19.867	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	TRP	0	-0.005	0.008	20.395	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.834	-0.904	19.833	0.153	0.153	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.827	-0.944	17.486	0.232	0.232	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.955	-0.978	20.644	0.116	0.116	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.860	-0.934	23.643	0.097	0.097	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.002	-0.005	16.094	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.003	0.013	21.677	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.008	0.021	23.359	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.845	-0.939	23.628	0.057	0.057	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.096	-0.070	21.487	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.085	-0.030	23.746	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	TRP	0	-0.010	0.013	27.294	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.913	0.961	23.368	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.039	-0.018	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.044	-0.020	27.937	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.048	-0.026	29.522	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.010	-0.002	31.652	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.025	0.007	29.778	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.856	-0.929	29.433	0.074	0.074	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.034	-0.018	30.542	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.065	0.024	26.500	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.020	0.011	28.407	0.009	0.009	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.835	-0.911	31.180	0.069	0.069	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.939	-0.993	31.106	0.086	0.086	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.900	-0.932	30.835	0.067	0.067	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.087	-0.037	27.774	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.860	0.951	25.518	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.037	0.010	22.004	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.056	-0.053	19.077	0.013	0.013	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.862	0.963	15.323	-0.431	-0.431	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.006	0.004	12.205	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.045	0.030	8.027	0.081	0.081	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.021	0.006	8.010	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.817	-0.886	2.547	-9.641	-6.597	3.099	-2.688	-3.455	-0.029
188	A	190	ILE	0	0.005	0.012	5.898	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.027	-0.003	4.594	0.166	0.318	-0.001	-0.003	-0.148	0.000
190	A	192	GLU	-1	-0.785	-0.881	10.468	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.721	-0.833	13.544	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.789	-0.884	14.155	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.020	-0.001	16.650	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.001	0.005	20.265	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.718	0.819	21.507	0.101	0.101	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.002	0.008	19.763	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.068	-0.032	15.517	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.018	0.004	11.927	0.020	0.020	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.791	0.878	9.339	0.068	0.068	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.777	0.846	2.403	-4.681	-1.098	6.478	-2.064	-7.996	0.006
201	A	203	LYS	1	0.790	0.868	7.326	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.040	-0.014	4.969	0.031	0.031	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.010	0.018	6.789	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)