FMO DATABASE

FMODB ID: 3J4ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2337378.642938
FMO2-HF: Nuclear repulsion	2258791.983094
FMO2-HF: Total energy	-78586.659844
FMO2-MP2: Total energy	-78813.758476

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.
-43.702	-41.507	21.786	-8.843	-15.135	0.028

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 : 0.093 / q_NPA : 0.012

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	0.025	0.006	3.862	-1.488	-0.079	-0.009	-0.584	-0.816	0.001
4	A	2	LYS	1	0.940	0.994	2.005	-16.569	-19.683	14.333	-4.766	-6.453	0.032
5	A	3	MET	0	0.052	0.023	2.354	-6.028	-6.342	7.112	-1.836	-4.963	0.009
6	A	4	GLU	-1	-0.893	-0.956	4.580	0.003	0.262	0.003	-0.064	-0.197	0.000
7	A	5	GLU	-1	-0.915	-0.978	7.421	1.148	1.148	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.021	-0.003	3.280	-1.202	-0.852	0.024	-0.082	-0.291	-0.001
9	A	7	PHE	0	0.016	-0.003	7.189	-0.579	-0.579	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.940	0.987	10.103	-1.483	-1.483	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.909	0.956	9.815	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	10	HIS	0	0.021	-0.004	8.699	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.893	0.969	12.522	-0.540	-0.540	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.031	0.012	14.520	0.029	0.029	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.010	-0.006	12.416	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.018	0.009	14.584	0.064	0.064	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.050	-0.018	16.153	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.044	0.015	17.816	0.053	0.053	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.868	0.968	20.067	0.276	0.276	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.019	-0.015	23.043	0.008	0.008	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.030	-0.022	25.289	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.038	0.009	26.470	0.006	0.006	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.097	0.065	22.092	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.889	-0.959	23.074	-0.546	-0.546	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.825	-0.911	24.752	-0.369	-0.369	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.004	-0.018	20.720	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.903	0.962	19.651	0.717	0.717	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.901	-0.952	20.675	-0.452	-0.452	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.869	0.941	21.801	0.394	0.394	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.000	-0.017	16.852	0.011	0.011	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.035	-0.005	17.739	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.015	0.022	19.679	0.005	0.005	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.008	-0.020	17.115	0.045	0.045	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.020	-0.004	12.673	0.021	0.021	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.852	-0.921	17.015	-0.477	-0.477	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.040	-0.012	20.091	0.047	0.047	0.000	0.000	0.000	0.000
37	A	35	GLY	0	-0.028	-0.018	17.415	0.063	0.063	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.052	-0.021	15.162	0.034	0.034	0.000	0.000	0.000	0.000
39	A	37	HIS	0	0.000	-0.009	10.364	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.036	0.014	8.068	-0.291	-0.291	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.017	0.007	11.127	0.199	0.199	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.899	-0.964	12.533	-0.516	-0.516	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.028	0.015	14.390	0.128	0.128	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.077	-0.064	16.067	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.067	-0.005	15.484	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.039	-0.024	19.454	0.039	0.039	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.077	-0.013	21.017	0.035	0.035	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.011	0.004	22.470	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.859	-0.928	22.713	-0.569	-0.569	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.006	0.014	18.281	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.895	-0.970	16.729	-0.909	-0.909	0.000	0.000	0.000	0.000
52	A	50	THR	0	0.034	0.033	16.967	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.002	-0.002	17.693	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.035	-0.023	12.338	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.988	1.005	14.037	0.914	0.914	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.947	-0.982	15.218	-0.878	-0.878	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.023	0.001	14.572	0.093	0.093	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.026	0.011	12.315	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.069	0.035	13.235	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.008	0.007	14.089	0.043	0.043	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.880	0.933	5.560	5.777	5.777	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.989	-0.997	10.037	-1.631	-1.631	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.813	0.921	12.347	1.281	1.281	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.005	0.010	9.562	0.175	0.175	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.049	-0.016	9.477	0.072	0.072	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.028	-0.021	4.709	-0.505	-0.436	-0.001	-0.002	-0.066	0.000
67	A	65	ILE	0	0.035	0.014	7.895	0.662	0.662	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.040	0.031	9.125	-0.524	-0.524	0.000	0.000	0.000	0.000
69	A	67	ALA	0	-0.012	0.010	10.411	0.159	0.159	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.047	0.005	12.565	0.097	0.097	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.086	-0.057	15.250	0.004	0.004	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.006	0.026	13.718	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.052	-0.077	16.732	0.076	0.076	0.000	0.000	0.000	0.000
74	A	72	SER	0	0.076	0.052	18.506	0.026	0.026	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.107	0.027	15.153	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.915	-0.950	16.500	-0.472	-0.472	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.026	0.032	17.493	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	76	CYS	0	0.028	0.024	11.800	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.931	0.981	12.977	0.432	0.432	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.999	0.999	14.254	0.479	0.479	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.004	0.002	12.539	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.018	-0.020	8.847	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.979	-0.993	10.448	-1.335	-1.335	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.098	-0.069	13.141	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.026	0.001	9.390	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	84	ALA	0	-0.073	-0.027	8.685	-0.409	-0.409	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.894	-0.964	3.711	-10.693	-10.185	0.004	-0.157	-0.355	-0.001
88	A	86	PHE	0	-0.067	-0.035	4.444	0.348	0.506	-0.001	-0.013	-0.145	0.000
89	A	87	ILE	0	0.026	0.018	6.790	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	88	VAL	0	0.011	0.006	9.888	0.266	0.266	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.025	-0.003	12.768	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.034	-0.009	16.055	0.064	0.064	0.000	0.000	0.000	0.000
93	A	91	HIS	0	0.027	0.001	19.020	0.054	0.054	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.008	0.017	15.563	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.771	-0.871	16.396	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.907	-0.988	15.559	0.196	0.196	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.881	-0.932	15.662	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.002	-0.003	12.421	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.004	0.008	11.372	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	98	GLN	0	-0.056	-0.023	10.579	0.089	0.089	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.062	0.034	11.379	0.004	0.004	0.000	0.000	0.000	0.000
102	A	100	CYS	0	-0.039	-0.009	7.408	-0.233	-0.233	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.889	0.951	6.628	-0.877	-0.877	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.931	-0.967	7.407	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.863	0.945	8.278	0.979	0.979	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.014	0.019	4.393	-0.613	-0.505	-0.001	-0.012	-0.094	0.000
107	A	105	VAL	0	-0.073	-0.046	2.845	-6.654	-4.540	0.310	-1.181	-1.242	-0.012
108	A	106	PHE	0	-0.012	-0.015	3.376	0.725	1.295	0.013	-0.140	-0.442	0.000
109	A	107	TYR	0	0.020	-0.042	4.955	-0.055	0.023	-0.001	-0.006	-0.071	0.000
110	A	108	MET	0	-0.064	-0.026	8.614	0.410	0.410	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.011	0.010	11.167	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.011	0.000	14.474	0.092	0.092	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.049	-0.030	17.817	0.016	0.016	0.000	0.000	0.000	0.000
114	A	112	MET	0	0.025	0.012	20.499	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	113	THR	0	0.032	0.019	23.882	0.014	0.014	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.089	0.013	23.580	0.027	0.027	0.000	0.000	0.000	0.000
117	A	115	THR	0	-0.002	0.003	23.846	0.036	0.036	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.870	-0.944	21.742	0.166	0.166	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.001	0.014	19.476	0.028	0.028	0.000	0.000	0.000	0.000
120	A	118	VAL	0	-0.007	-0.012	18.958	0.065	0.065	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.933	0.972	19.760	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.051	0.029	15.672	0.018	0.018	0.000	0.000	0.000	0.000
123	A	121	MET	0	-0.013	-0.016	15.035	0.062	0.062	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.911	0.965	15.510	-0.324	-0.324	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.013	0.016	14.100	0.013	0.013	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.003	-0.014	11.518	0.016	0.016	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.807	0.908	9.597	-0.357	-0.357	0.000	0.000	0.000	0.000
128	A	126	THR	0	0.053	0.021	11.656	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.002	0.009	9.172	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.012	-0.007	12.335	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.939	0.959	14.938	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.044	-0.005	16.242	0.006	0.006	0.000	0.000	0.000	0.000
133	A	131	PHE	0	-0.051	-0.007	19.913	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	132	PRO	0	0.047	0.027	21.940	0.010	0.010	0.000	0.000	0.000	0.000
135	A	133	GLY	0	0.056	-0.006	23.678	0.021	0.021	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.926	-0.993	24.665	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.050	-0.006	27.684	0.002	0.002	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.029	0.000	24.436	0.014	0.014	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.072	0.023	25.349	0.010	0.010	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.021	0.007	25.856	0.033	0.033	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.037	-0.003	26.897	0.037	0.037	0.000	0.000	0.000	0.000
142	A	140	PHE	0	0.002	0.007	22.932	0.013	0.013	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.001	0.004	21.619	0.029	0.029	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.884	0.960	24.129	-0.276	-0.276	0.000	0.000	0.000	0.000
145	A	143	ALA	0	-0.015	-0.013	26.842	0.020	0.020	0.000	0.000	0.000	0.000
146	A	144	MET	0	-0.017	-0.004	23.017	0.013	0.013	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.921	0.987	21.455	-0.605	-0.605	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.011	-0.010	24.564	0.034	0.034	0.000	0.000	0.000	0.000
149	A	147	PRO	0	0.000	0.006	25.912	0.027	0.027	0.000	0.000	0.000	0.000
150	A	148	PHE	0	-0.003	-0.008	20.950	0.020	0.020	0.000	0.000	0.000	0.000
151	A	149	PRO	0	0.033	0.032	21.073	0.046	0.046	0.000	0.000	0.000	0.000
152	A	150	ASN	0	-0.029	-0.037	16.908	0.063	0.063	0.000	0.000	0.000	0.000
153	A	151	VAL	0	-0.020	-0.012	16.098	0.162	0.162	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.861	0.946	13.624	-1.448	-1.448	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.058	0.018	15.323	0.027	0.027	0.000	0.000	0.000	0.000
156	A	154	VAL	0	0.019	0.006	13.162	0.029	0.029	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.018	0.020	16.391	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.023	-0.008	18.414	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.048	0.046	20.424	0.008	0.008	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.037	0.016	24.139	0.027	0.027	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.014	0.026	21.712	0.026	0.026	0.000	0.000	0.000	0.000
162	A	160	ASN	0	0.025	-0.013	24.962	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	161	LEU	0	0.072	0.012	25.788	0.022	0.022	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.938	-0.963	27.453	0.004	0.004	0.000	0.000	0.000	0.000
165	A	163	ASN	0	0.018	0.005	26.832	0.010	0.010	0.000	0.000	0.000	0.000
166	A	164	VAL	0	0.010	0.008	22.010	0.031	0.031	0.000	0.000	0.000	0.000
167	A	203	CYS	0	-0.054	-0.015	22.232	0.055	0.055	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.933	-0.962	25.851	0.157	0.157	0.000	0.000	0.000	0.000
169	A	167	TRP	0	-0.028	-0.033	22.713	0.051	0.051	0.000	0.000	0.000	0.000
170	A	168	PHE	0	-0.009	-0.005	17.583	0.043	0.043	0.000	0.000	0.000	0.000
171	A	169	LYS	1	0.945	0.985	22.700	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.071	-0.054	24.897	0.023	0.023	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.042	-0.008	22.128	0.021	0.021	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.049	-0.008	18.953	0.068	0.068	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.042	-0.010	11.447	0.014	0.014	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.010	-0.017	13.739	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	175	VAL	0	-0.003	0.002	15.854	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	GLY	0	0.031	0.025	16.848	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	177	VAL	0	-0.039	-0.026	17.992	0.028	0.028	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.077	0.044	20.278	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	179	SER	0	0.000	-0.008	22.634	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.032	-0.003	25.306	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.034	0.011	19.162	0.009	0.009	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.051	0.013	20.694	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	183	LYS	1	0.919	0.958	23.598	0.185	0.185	0.000	0.000	0.000	0.000
186	A	184	GLY	0	0.034	0.038	27.288	0.018	0.018	0.000	0.000	0.000	0.000
187	A	185	THR	0	0.005	0.007	28.394	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	186	PRO	0	0.081	0.031	25.749	0.007	0.007	0.000	0.000	0.000	0.000
189	A	187	ASP	-1	-0.837	-0.923	26.183	-0.299	-0.299	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.856	-0.937	27.983	-0.209	-0.209	0.000	0.000	0.000	0.000
191	A	189	VAL	0	-0.074	-0.033	22.640	0.014	0.014	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.845	0.925	23.115	0.381	0.381	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.904	-0.958	24.011	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.826	0.900	25.314	0.236	0.236	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.005	-0.007	20.238	0.027	0.027	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.960	0.991	21.484	0.294	0.294	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.033	-0.013	23.244	0.032	0.032	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.013	-0.027	21.157	0.038	0.038	0.000	0.000	0.000	0.000
199	A	197	VAL	0	-0.019	0.004	17.964	0.047	0.047	0.000	0.000	0.000	0.000
200	A	198	GLU	-1	-0.953	-0.983	20.518	0.002	0.002	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.949	0.974	23.803	0.010	0.010	0.000	0.000	0.000	0.000
202	A	200	ILE	0	-0.016	-0.018	18.698	0.031	0.031	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.868	0.952	21.110	0.088	0.088	0.000	0.000	0.000	0.000
204	A	202	GLY	0	-0.008	0.003	21.981	0.027	0.027	0.000	0.000	0.000	0.000

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