FMO DATABASE

FMODB ID: LN6V9

Calculation Name: 1VLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXS1

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339238.612344
FMO2-HF: Nuclear repulsion	2260650.402087
FMO2-HF: Total energy	-78588.210257
FMO2-MP2: Total energy	-78815.378528

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-54.374	-45.991	11.938	-7.442	-12.877	0.016

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.014

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	1	MET	0	0.024	0.003	3.862	-2.117	-0.765	-0.008	-0.568	-0.777	0.001
4	A	2	LYS	1	0.960	0.992	2.014	-26.094	-26.586	10.554	-3.636	-6.426	0.033
5	A	3	MET	0	0.036	0.030	2.869	-4.534	-2.587	1.026	-0.717	-2.255	0.003
6	A	4	GLU	-1	-0.828	-0.906	5.543	0.536	0.536	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.833	-0.917	8.115	0.848	0.848	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.015	0.003	4.499	-0.690	-0.504	-0.001	-0.017	-0.168	0.000
9	A	7	PHE	0	0.024	-0.005	7.979	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.832	0.915	11.432	-1.140	-1.140	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.875	0.956	11.013	0.548	0.548	0.000	0.000	0.000	0.000
12	A	10	HIS	0	0.024	-0.004	9.566	0.255	0.255	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.912	0.967	13.749	0.016	0.016	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.035	0.011	15.462	0.065	0.065	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.022	-0.011	12.530	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.022	0.018	14.908	0.167	0.167	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.047	-0.021	15.685	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.047	0.018	16.774	0.128	0.128	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.856	0.948	19.086	0.663	0.663	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.000	-0.014	21.957	0.016	0.016	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.058	-0.043	23.922	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.004	-0.025	25.146	0.023	0.023	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.081	0.044	21.124	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.834	-0.913	22.282	-0.733	-0.733	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.747	-0.844	24.013	-0.620	-0.620	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.001	-0.019	19.637	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.804	0.905	18.878	0.836	0.836	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.880	-0.948	19.914	-0.665	-0.665	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.792	0.887	21.402	0.673	0.673	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.008	-0.017	16.088	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.009	0.004	17.282	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.023	0.022	19.097	0.005	0.005	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.001	-0.023	16.913	0.048	0.048	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.022	-0.003	12.552	0.008	0.008	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.849	-0.915	16.927	-0.664	-0.664	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.027	-0.003	20.049	0.074	0.074	0.000	0.000	0.000	0.000
37	A	35	GLY	0	-0.022	-0.014	17.898	0.072	0.072	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.056	-0.025	15.226	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	37	HIS	0	0.004	-0.008	10.799	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.036	0.013	8.936	-0.455	-0.455	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.016	0.008	11.002	0.367	0.367	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.808	-0.916	11.671	-1.450	-1.450	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.029	0.012	13.101	0.266	0.266	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.080	-0.062	15.010	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.071	0.003	14.219	0.017	0.017	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.032	-0.011	18.635	0.068	0.068	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.078	-0.013	19.692	0.061	0.061	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.021	0.011	21.246	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.879	-0.942	21.212	-0.756	-0.756	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.021	0.023	16.991	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.812	-0.922	15.277	-1.173	-1.173	0.000	0.000	0.000	0.000
52	A	50	THR	0	0.037	0.032	15.779	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.011	0.017	16.611	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.039	-0.022	11.113	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.940	0.972	13.562	1.217	1.217	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.822	-0.895	14.867	-1.015	-1.015	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.013	0.004	14.133	0.107	0.107	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.007	-0.008	12.007	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.058	0.031	12.999	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.001	0.009	13.664	0.070	0.070	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.838	0.902	4.617	7.737	7.777	-0.001	0.001	-0.039	0.000
62	A	60	GLU	-1	-0.933	-0.968	9.720	-1.609	-1.609	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.781	0.894	12.183	1.421	1.421	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.010	0.015	9.374	0.197	0.197	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.054	-0.019	9.561	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.035	-0.027	4.867	-0.567	-0.567	0.000	0.000	0.000	0.000
67	A	65	ILE	0	0.028	0.017	7.504	0.878	0.878	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.036	0.030	7.812	-0.938	-0.938	0.000	0.000	0.000	0.000
69	A	67	ALA	0	-0.009	0.013	9.094	0.441	0.441	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.042	0.002	12.024	0.016	0.016	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.081	-0.053	14.792	0.095	0.095	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.010	0.026	13.488	0.049	0.049	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.023	-0.047	16.640	0.065	0.065	0.000	0.000	0.000	0.000
74	A	72	SER	0	0.033	0.015	18.404	0.064	0.064	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.091	0.024	15.118	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.886	-0.937	16.508	-0.651	-0.651	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.041	0.043	17.027	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	76	CYS	0	-0.009	0.010	12.090	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.967	0.995	12.539	0.428	0.428	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.877	0.936	13.723	0.762	0.762	0.000	0.000	0.000	0.000
81	A	79	ALA	0	-0.022	-0.014	11.610	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.013	-0.020	8.420	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.937	-0.972	9.845	-1.305	-1.305	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.097	-0.075	12.642	0.132	0.132	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.012	0.018	8.698	0.064	0.064	0.000	0.000	0.000	0.000
86	A	84	ALA	0	-0.068	-0.024	7.744	-0.704	-0.704	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.839	-0.938	3.213	-16.593	-15.006	0.032	-0.809	-0.810	-0.007
88	A	86	PHE	0	-0.069	-0.036	3.580	-2.096	-1.295	0.009	-0.322	-0.487	-0.002
89	A	87	ILE	0	0.031	0.020	6.447	0.470	0.470	0.000	0.000	0.000	0.000
90	A	88	VAL	0	-0.010	-0.005	9.820	0.277	0.277	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.014	-0.009	12.717	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.039	-0.015	15.979	0.041	0.041	0.000	0.000	0.000	0.000
93	A	91	HIS	0	0.044	0.021	18.899	0.044	0.044	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.004	0.015	15.733	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.772	-0.884	16.357	-0.367	-0.367	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.801	-0.925	15.554	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.878	-0.928	15.657	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.001	-0.005	12.253	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	97	SER	0	-0.007	-0.009	11.354	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	98	GLN	0	-0.062	-0.027	10.574	0.071	0.071	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.070	0.033	11.375	0.076	0.076	0.000	0.000	0.000	0.000
102	A	100	CYS	0	-0.035	-0.015	7.574	-0.193	-0.193	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.855	0.934	6.628	-0.664	-0.664	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.900	-0.936	7.403	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.821	0.910	8.285	0.775	0.775	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.013	0.020	4.392	-0.352	-0.251	-0.001	-0.013	-0.087	0.000
107	A	105	VAL	0	-0.077	-0.048	2.856	-6.541	-4.362	0.311	-1.193	-1.297	-0.012
108	A	106	PHE	0	-0.010	-0.015	3.343	0.873	1.464	0.018	-0.160	-0.449	0.000
109	A	107	TYR	0	0.028	-0.017	4.855	-0.120	-0.029	-0.001	-0.008	-0.082	0.000
110	A	108	MET	0	-0.051	-0.021	8.612	0.491	0.491	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.007	0.006	11.102	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.004	0.004	14.469	0.072	0.072	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.059	-0.032	17.751	0.058	0.058	0.000	0.000	0.000	0.000
114	A	112	MET	0	0.008	-0.003	20.491	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	113	THR	0	-0.010	-0.036	23.887	0.033	0.033	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.075	0.009	23.568	0.011	0.011	0.000	0.000	0.000	0.000
117	A	115	THR	0	-0.006	0.001	23.832	0.034	0.034	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.783	-0.864	21.674	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.011	0.009	19.530	0.013	0.013	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.005	-0.005	18.944	0.056	0.056	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.838	0.912	19.744	0.035	0.035	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.054	0.026	15.730	0.020	0.020	0.000	0.000	0.000	0.000
123	A	121	MET	0	-0.018	-0.014	15.021	0.054	0.054	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.910	0.967	15.493	-0.187	-0.187	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.024	0.011	14.217	0.035	0.035	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.003	-0.010	11.501	0.005	0.005	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.811	0.923	9.149	0.172	0.172	0.000	0.000	0.000	0.000
128	A	126	THR	0	0.047	0.019	11.633	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.004	0.006	9.054	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.007	-0.004	12.321	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.851	0.925	14.903	0.849	0.849	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.055	-0.005	16.223	0.056	0.056	0.000	0.000	0.000	0.000
133	A	131	PHE	0	-0.042	-0.003	19.902	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	132	PRO	0	0.045	0.022	21.919	0.022	0.022	0.000	0.000	0.000	0.000
135	A	133	GLY	0	0.052	-0.002	23.695	0.038	0.038	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.871	-0.959	24.679	-0.299	-0.299	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.057	-0.013	27.688	0.021	0.021	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.015	0.007	24.619	0.028	0.028	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.072	0.025	25.358	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.010	-0.006	25.893	0.026	0.026	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.040	0.002	26.936	0.033	0.033	0.000	0.000	0.000	0.000
142	A	140	PHE	0	-0.004	0.009	22.837	0.024	0.024	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.007	0.000	21.696	0.028	0.028	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.879	0.954	24.151	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	143	ALA	0	-0.021	-0.006	26.873	0.031	0.031	0.000	0.000	0.000	0.000
146	A	144	MET	0	-0.020	-0.008	23.016	0.029	0.029	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.888	0.954	20.958	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.009	-0.005	24.548	0.039	0.039	0.000	0.000	0.000	0.000
149	A	147	PRO	0	-0.013	0.001	25.910	0.032	0.032	0.000	0.000	0.000	0.000
150	A	148	PHE	0	-0.004	-0.013	20.983	0.030	0.030	0.000	0.000	0.000	0.000
151	A	149	PRO	0	0.051	0.046	21.057	0.012	0.012	0.000	0.000	0.000	0.000
152	A	150	ASN	0	0.005	-0.011	16.898	0.020	0.020	0.000	0.000	0.000	0.000
153	A	151	VAL	0	-0.023	-0.012	16.081	0.111	0.111	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.817	0.898	12.600	-1.155	-1.155	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.060	0.018	15.333	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	154	VAL	0	0.018	0.004	13.127	0.013	0.013	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.016	0.019	16.435	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.045	-0.025	18.447	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.079	0.048	20.453	0.032	0.032	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.019	-0.001	24.168	0.021	0.021	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.026	0.017	21.957	0.036	0.036	0.000	0.000	0.000	0.000
162	A	160	ASN	0	0.021	-0.006	25.203	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	161	LEU	0	0.083	0.025	26.303	0.015	0.015	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.873	-0.921	28.223	-0.184	-0.184	0.000	0.000	0.000	0.000
165	A	163	ASN	0	0.006	-0.006	27.554	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	VAL	0	0.009	0.011	22.997	0.023	0.023	0.000	0.000	0.000	0.000
167	A	203	CYS	0	-0.089	-0.079	23.870	0.067	0.067	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.873	-0.912	26.954	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	167	TRP	0	-0.022	-0.028	23.036	0.041	0.041	0.000	0.000	0.000	0.000
170	A	168	PHE	0	0.004	0.001	18.864	0.026	0.026	0.000	0.000	0.000	0.000
171	A	169	LYS	1	0.848	0.926	23.541	0.063	0.063	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.057	-0.049	25.031	0.039	0.039	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.027	-0.002	22.522	0.030	0.030	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.056	-0.015	18.924	0.047	0.047	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.043	-0.010	11.746	0.050	0.050	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.012	-0.017	14.588	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	175	VAL	0	-0.006	-0.001	16.559	0.047	0.047	0.000	0.000	0.000	0.000
178	A	176	GLY	0	0.042	0.035	17.188	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	177	VAL	0	-0.045	-0.032	17.915	0.094	0.094	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.081	0.048	20.112	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	179	SER	0	0.006	-0.002	22.172	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.010	-0.013	25.507	0.008	0.008	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.037	0.002	19.362	0.021	0.021	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.056	0.015	20.382	0.009	0.009	0.000	0.000	0.000	0.000
185	A	183	LYS	1	0.905	0.960	23.415	0.402	0.402	0.000	0.000	0.000	0.000
186	A	184	GLY	0	0.037	0.032	27.000	0.020	0.020	0.000	0.000	0.000	0.000
187	A	185	THR	0	-0.009	-0.034	27.976	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	186	PRO	0	0.073	0.029	25.240	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	187	ASP	-1	-0.813	-0.896	25.962	-0.473	-0.473	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.852	-0.903	27.950	-0.397	-0.397	0.000	0.000	0.000	0.000
191	A	189	VAL	0	-0.082	-0.039	22.444	0.003	0.003	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.826	0.902	23.144	0.551	0.551	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.812	-0.891	24.229	-0.430	-0.430	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.837	0.910	25.703	0.482	0.482	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.007	-0.004	20.515	0.014	0.014	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.868	0.921	22.045	0.458	0.458	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.039	-0.016	23.777	0.032	0.032	0.000	0.000	0.000	0.000
198	A	196	PHE	0	0.001	-0.026	21.858	0.041	0.041	0.000	0.000	0.000	0.000
199	A	197	VAL	0	-0.007	0.008	18.725	0.039	0.039	0.000	0.000	0.000	0.000
200	A	198	GLU	-1	-0.860	-0.888	21.401	-0.203	-0.203	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.848	0.904	24.806	0.246	0.246	0.000	0.000	0.000	0.000
202	A	200	ILE	0	0.015	0.002	19.874	0.040	0.040	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.790	0.915	21.917	0.319	0.319	0.000	0.000	0.000	0.000
204	A	202	GLY	0	-0.010	0.004	23.311	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)