FMO DATABASE

FMODB ID: N1QVQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2411615.568754
FMO2-HF: Nuclear repulsion	2330911.924598
FMO2-HF: Total energy	-80703.644156
FMO2-MP2: Total energy	-80942.320679

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.
-16.012	-4.547	5.402	-5.665	-11.198	-0.027

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 : -0.062 / q_NPA : -0.043

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	-0.035	-0.014	3.351	-0.167	1.798	-0.002	-0.803	-1.158	0.002
4	A	6	LYS	1	0.898	0.961	3.145	-0.149	1.121	0.098	-0.626	-0.742	-0.006
5	A	7	ASP	-1	-0.765	-0.884	4.702	0.570	0.839	-0.001	-0.005	-0.262	0.000
6	A	8	GLU	-1	-0.822	-0.925	6.507	-1.081	-1.081	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.022	-0.029	7.070	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.066	0.038	7.757	0.111	0.111	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.936	-0.985	8.938	-0.285	-0.285	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.062	-0.042	11.744	0.066	0.066	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.012	-0.002	10.045	0.066	0.066	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.033	0.026	12.483	0.054	0.054	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.950	0.975	14.365	0.357	0.357	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.068	-0.021	16.645	0.029	0.029	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.045	0.020	17.348	0.024	0.024	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.759	0.855	18.998	0.118	0.118	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.938	0.965	21.057	0.206	0.206	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.002	-0.009	21.973	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.028	0.024	22.370	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.846	-0.927	25.243	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.927	-0.967	26.676	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.027	0.025	27.690	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.031	-0.016	28.971	0.007	0.007	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.861	0.954	29.181	0.102	0.102	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.072	-0.059	31.931	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.008	0.012	32.784	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.874	0.933	31.142	0.087	0.087	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.836	-0.903	25.870	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.087	-0.043	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.879	-0.939	24.715	-0.148	-0.148	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.000	-0.002	19.835	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.060	-0.007	19.202	0.019	0.019	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.954	0.978	20.683	0.206	0.206	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.938	-0.976	19.441	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.017	-0.021	15.884	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.010	0.008	12.524	0.019	0.019	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.042	0.016	14.581	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.856	-0.943	10.744	-0.744	-0.744	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.032	-0.013	9.795	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	TRP	0	-0.008	-0.004	13.213	0.079	0.079	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.908	-0.944	11.929	-0.443	-0.443	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.873	0.951	15.003	0.131	0.131	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.001	-0.001	8.414	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.027	0.037	13.532	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.023	-0.022	12.991	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.027	0.008	14.305	0.042	0.042	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.028	0.005	15.109	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.018	-0.003	16.403	0.014	0.014	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.002	0.011	18.473	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.023	0.011	17.490	0.013	0.013	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.895	0.923	21.358	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.033	-0.001	20.225	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.048	-0.027	22.919	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.029	0.009	24.050	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.001	-0.003	23.600	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.088	0.044	19.587	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.030	0.032	21.435	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.126	-0.078	23.211	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.010	-0.006	21.416	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.021	0.039	20.320	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.745	0.852	22.854	0.032	0.032	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.030	0.021	23.130	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.102	-0.046	18.496	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.033	0.028	20.808	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.049	-0.003	18.703	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.070	-0.015	18.310	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.046	0.019	17.313	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.015	0.008	16.926	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.033	0.025	15.726	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.038	-0.032	17.596	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.015	-0.005	19.372	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.005	-0.001	17.632	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.041	0.017	10.673	0.018	0.018	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.015	0.005	15.139	0.028	0.028	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.903	-0.969	16.570	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.007	-0.004	17.017	0.027	0.027	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.001	-0.014	15.134	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.029	-0.007	17.459	0.024	0.024	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.893	0.936	20.686	0.152	0.152	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.015	0.016	19.116	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.001	0.008	19.741	0.016	0.016	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.029	0.018	21.323	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.019	-0.003	23.975	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.080	-0.039	21.820	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.012	-0.001	23.959	0.010	0.010	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.066	-0.043	26.430	0.008	0.008	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.915	-0.944	27.943	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.709	-0.828	25.261	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.023	-0.028	27.988	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.783	0.870	23.233	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.030	-0.016	25.580	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.033	0.006	30.697	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.058	0.018	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.015	-0.006	26.802	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.939	0.973	30.216	0.030	0.030	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.033	0.003	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.899	-0.964	30.487	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.788	-0.879	28.471	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.028	0.000	23.588	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.864	-0.912	26.098	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.113	-0.074	26.842	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.023	0.021	23.381	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.013	0.001	18.440	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.017	-0.021	17.017	0.005	0.005	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.850	-0.937	12.937	0.013	0.013	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.013	-0.002	11.885	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.001	-0.007	10.528	0.017	0.017	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.015	0.000	8.189	0.021	0.021	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.017	-0.010	8.833	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.022	-0.006	7.829	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.029	-0.036	10.437	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.019	0.011	13.956	0.056	0.056	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.959	-0.972	14.670	0.415	0.415	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.038	-0.026	17.623	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.026	-0.008	19.804	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.953	-0.975	22.034	0.178	0.178	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.049	-0.040	24.833	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.006	0.001	27.891	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.072	0.036	28.470	0.012	0.012	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.836	-0.933	28.222	0.115	0.115	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-1.012	-1.017	26.870	0.157	0.157	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.779	0.885	23.994	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.067	0.032	22.328	0.022	0.022	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.940	0.969	21.277	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.872	0.954	19.883	-0.180	-0.180	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.004	0.023	17.065	0.038	0.038	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.917	0.955	12.328	-0.510	-0.510	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.059	0.042	13.860	0.027	0.027	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.008	-0.004	11.809	0.019	0.019	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.684	0.800	9.175	-0.484	-0.484	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.774	-0.866	10.247	0.429	0.429	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.038	0.039	13.011	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.009	-0.020	14.771	0.028	0.028	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.003	-0.009	18.287	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.011	0.009	21.102	0.014	0.014	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.892	-0.957	24.555	0.031	0.031	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.954	0.980	27.356	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.020	0.000	31.065	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.021	-0.023	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.052	-0.009	30.915	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.013	-0.011	25.156	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.014	0.016	24.935	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.033	-0.003	17.560	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.026	-0.009	19.171	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.002	-0.006	14.135	0.016	0.016	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.044	0.015	10.827	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.004	-0.015	12.359	0.036	0.036	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.005	0.012	13.624	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.027	0.018	15.725	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.032	-0.009	12.713	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.947	-0.974	16.122	0.050	0.050	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.054	-0.042	18.103	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.060	-0.007	19.685	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.022	0.013	20.205	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.839	-0.913	19.869	0.151	0.151	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.853	-0.968	18.180	0.224	0.224	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.940	-0.973	20.988	0.109	0.109	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.880	-0.939	23.767	0.099	0.099	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.019	-0.015	16.479	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.014	-0.007	21.748	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.015	0.018	23.610	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.893	-0.955	23.460	0.057	0.057	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.067	-0.046	21.560	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.086	-0.026	23.861	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	167	TRP	0	0.040	0.024	27.321	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.874	0.951	23.232	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.009	-0.007	26.723	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.054	-0.013	28.163	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.064	-0.040	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.004	-0.005	31.678	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.052	0.007	29.986	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.876	-0.932	29.573	0.070	0.070	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.008	0.011	30.320	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.057	0.011	26.749	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.007	0.013	28.654	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.912	-0.942	31.378	0.064	0.064	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.923	-0.968	31.258	0.075	0.075	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.959	-0.980	31.420	0.063	0.063	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.118	-0.056	27.927	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.882	0.941	25.587	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.037	0.015	21.669	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.008	0.000	19.067	0.011	0.011	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.892	0.956	15.515	-0.397	-0.397	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.018	-0.003	12.459	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.051	0.028	7.993	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.033	-0.006	8.304	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.810	-0.873	2.683	-9.722	-5.515	1.323	-2.735	-2.795	-0.028
188	A	190	ILE	0	-0.003	0.002	5.847	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.032	-0.001	4.849	0.286	0.286	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.803	-0.916	10.122	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.776	-0.849	13.400	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.871	-0.953	14.460	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.022	-0.021	16.481	0.008	0.008	0.000	0.000	0.000	0.000
194	A	196	PRO	0	-0.014	0.001	20.107	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.758	0.866	21.390	0.086	0.086	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.005	0.016	19.897	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.071	-0.035	15.507	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.019	0.010	11.713	0.017	0.017	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.889	0.951	9.594	0.031	0.031	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.815	0.900	2.741	-5.065	-1.311	3.984	-1.496	-6.241	0.005
201	A	203	LYS	1	0.844	0.919	7.222	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.042	-0.013	4.942	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.009	0.008	6.650	-0.026	-0.026	0.000	0.000	0.000	0.000

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