FMO DATABASE

FMODB ID: J3G69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2411892.44313
FMO2-HF: Nuclear repulsion	2331187.922867
FMO2-HF: Total energy	-80704.520263
FMO2-MP2: Total energy	-80943.183614

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.
-16.048	-4.517	6.517	-5.632	-12.415	-0.021

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 : -0.063 / 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	-0.018	3.296	-0.331	1.654	0.000	-0.814	-1.171	0.002
4	A	6	LYS	1	0.852	0.913	3.115	-0.282	1.059	0.111	-0.669	-0.784	-0.006
5	A	7	ASP	-1	-0.751	-0.870	3.873	-0.571	-0.064	0.006	-0.086	-0.427	0.000
6	A	8	GLU	-1	-0.776	-0.871	6.525	-1.156	-1.156	0.000	0.000	0.000	0.000
7	A	9	TRP	0	0.002	-0.016	7.150	0.033	0.033	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.069	0.043	7.724	0.133	0.133	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.860	-0.929	8.873	-0.320	-0.320	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.074	-0.040	11.733	0.072	0.072	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.027	0.007	10.126	0.068	0.068	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.023	0.019	12.380	0.055	0.055	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.865	0.920	14.102	0.389	0.389	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.062	-0.023	16.588	0.030	0.030	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.046	0.020	17.191	0.025	0.025	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.741	0.835	18.900	0.120	0.120	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.931	0.965	20.981	0.205	0.205	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.007	-0.011	21.894	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.031	0.023	22.049	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.794	-0.898	25.138	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.879	-0.939	26.595	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.037	0.029	27.605	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.026	-0.014	28.675	0.007	0.007	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.802	0.927	29.503	0.105	0.105	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.077	-0.075	31.973	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.004	0.015	32.701	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.873	0.936	31.098	0.082	0.082	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.790	-0.880	25.041	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.082	-0.037	22.108	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.879	-0.937	24.673	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.004	-0.008	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.040	-0.003	19.160	0.016	0.016	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.930	0.960	20.704	0.200	0.200	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.916	-0.952	19.340	-0.287	-0.287	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.003	-0.026	15.956	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.003	0.011	12.460	0.021	0.021	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.039	0.014	14.643	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.868	-0.948	10.931	-0.699	-0.699	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.029	-0.014	9.625	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	TRP	0	-0.017	-0.008	13.217	0.080	0.080	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.882	-0.902	11.813	-0.416	-0.416	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.818	0.908	15.031	0.106	0.106	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.006	-0.001	8.441	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.026	0.036	13.541	0.013	0.013	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.026	-0.025	13.014	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.031	0.012	14.554	0.033	0.033	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.025	0.001	15.460	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.001	-0.019	16.526	0.011	0.011	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.008	0.013	18.926	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.011	0.001	17.702	0.011	0.011	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.894	0.919	21.739	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.029	-0.003	19.944	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.067	-0.034	22.998	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.014	0.008	24.156	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.014	0.004	23.712	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.088	0.037	19.708	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.008	0.021	21.665	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.104	-0.065	23.451	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.005	0.002	21.742	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.019	0.035	20.629	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.726	0.826	23.227	0.029	0.029	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.030	0.021	23.564	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.102	-0.054	18.934	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.022	0.021	21.140	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.056	0.003	18.902	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.076	-0.015	18.335	0.014	0.014	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.043	0.021	17.328	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.016	0.006	16.935	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.031	0.028	15.691	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.008	-0.016	17.612	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.002	0.008	19.398	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.010	0.014	17.684	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.040	0.012	10.510	0.015	0.015	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.021	0.006	15.073	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.889	-0.962	16.521	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.017	-0.009	16.963	0.025	0.025	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.001	-0.015	15.038	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.031	-0.008	17.355	0.021	0.021	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.853	0.907	20.595	0.138	0.138	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.007	0.014	18.984	0.015	0.015	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.002	0.010	19.557	0.015	0.015	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.010	0.010	21.195	0.014	0.014	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.020	-0.002	24.152	0.008	0.008	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.085	-0.038	22.117	0.010	0.010	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.013	0.000	24.226	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.061	-0.041	26.491	0.007	0.007	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.906	-0.943	28.118	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.703	-0.820	25.669	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.021	-0.028	28.301	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.776	0.869	23.572	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.031	-0.015	25.801	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.018	0.009	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.045	0.014	31.152	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.025	-0.011	27.114	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.932	0.977	30.444	0.030	0.030	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.024	0.001	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.877	-0.955	30.375	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.771	-0.858	29.024	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.004	0.012	23.398	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.853	-0.896	26.030	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.125	-0.076	26.931	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.024	0.025	23.769	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.015	0.001	18.606	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.019	-0.024	17.147	0.007	0.007	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.790	-0.881	13.365	0.033	0.033	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.019	-0.006	11.942	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.008	0.000	10.853	0.029	0.029	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.013	-0.001	8.249	0.008	0.008	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.015	-0.003	8.872	0.016	0.016	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.015	0.014	7.795	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.033	-0.037	10.436	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.005	0.001	13.951	0.056	0.056	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.923	-0.958	14.762	0.420	0.420	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.033	-0.026	17.603	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.028	-0.009	19.891	0.021	0.021	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.942	-0.968	22.007	0.174	0.174	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.034	-0.033	24.802	0.008	0.008	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.006	-0.005	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.063	0.040	28.521	0.011	0.011	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.851	-0.943	28.306	0.114	0.114	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.899	-0.948	26.708	0.169	0.169	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.799	0.887	24.039	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.086	0.038	22.380	0.020	0.020	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.846	0.915	21.276	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.809	0.920	19.855	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.014	0.007	17.098	0.034	0.034	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.916	0.953	12.259	-0.423	-0.423	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.052	0.031	13.908	0.025	0.025	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.016	-0.010	11.868	0.013	0.013	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.687	0.794	8.985	-0.471	-0.471	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.773	-0.856	10.432	0.426	0.426	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.040	0.037	13.189	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.001	-0.014	15.059	0.025	0.025	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.012	-0.020	18.075	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.022	0.014	21.203	0.013	0.013	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.850	-0.927	24.738	0.047	0.047	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.876	0.931	27.374	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.005	0.013	31.061	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.035	-0.030	31.920	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.046	-0.004	31.063	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.025	-0.003	25.288	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.015	0.017	25.089	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.036	-0.008	17.739	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.025	-0.005	19.520	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.009	-0.002	14.428	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.041	0.013	11.082	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.007	-0.023	12.578	0.033	0.033	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.010	0.010	13.899	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.040	0.025	15.906	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.035	-0.015	12.836	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.943	-0.967	16.245	0.051	0.051	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.070	-0.050	18.279	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.061	-0.004	19.800	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.006	0.006	20.316	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.844	-0.919	19.927	0.145	0.145	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.846	-0.947	17.942	0.214	0.214	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.937	-0.975	21.041	0.106	0.106	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.872	-0.935	23.847	0.094	0.094	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.006	-0.008	16.545	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.003	0.007	21.914	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.015	0.020	23.788	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.871	-0.945	23.755	0.058	0.058	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.091	-0.062	21.882	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.093	-0.033	24.140	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	TRP	0	0.026	0.018	27.593	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.895	0.961	23.684	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.018	-0.012	26.990	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.059	-0.018	28.400	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.050	-0.028	30.028	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.004	-0.003	31.959	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.039	0.001	30.214	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.873	-0.933	29.766	0.071	0.071	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.013	-0.006	30.727	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.049	0.013	26.897	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.013	0.011	28.836	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.851	-0.918	31.516	0.065	0.065	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.916	-0.966	31.268	0.080	0.080	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.940	-0.974	31.399	0.064	0.064	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.100	-0.037	27.927	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.845	0.935	25.631	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.037	0.009	21.821	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.044	-0.039	19.140	0.014	0.014	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.900	0.982	15.734	-0.391	-0.391	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.034	-0.011	12.685	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.036	0.015	8.393	0.082	0.082	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.032	-0.007	8.479	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.812	-0.874	2.768	-8.481	-4.836	1.194	-2.223	-2.615	-0.022
188	A	190	ILE	0	-0.004	0.001	6.147	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.021	0.001	4.634	0.162	0.307	-0.001	-0.002	-0.141	0.000
190	A	192	GLU	-1	-0.782	-0.884	10.477	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.748	-0.835	13.534	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.805	-0.897	14.302	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.023	-0.019	16.503	0.009	0.009	0.000	0.000	0.000	0.000
194	A	196	PRO	0	-0.015	0.000	20.104	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.741	0.847	21.258	0.091	0.091	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.016	0.018	19.561	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.084	-0.041	14.969	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.022	0.004	11.720	0.021	0.021	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.809	0.889	9.510	0.054	0.054	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.771	0.853	2.567	-5.070	-1.162	5.207	-1.838	-7.277	0.005
201	A	203	LYS	1	0.790	0.861	7.309	-0.157	-0.157	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.031	-0.010	5.052	0.022	0.022	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.009	0.012	6.752	-0.051	-0.051	0.000	0.000	0.000	0.000

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