FMO DATABASE

FMODB ID: N974Q

Calculation Name: 5HC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HC1

Chain ID: A

ChEMBL ID:

UniProt ID: P19811

Base Structure: X-ray

Registration Date: 2023-06-26

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2494555.412688
FMO2-HF: Nuclear repulsion	2409334.794473
FMO2-HF: Total energy	-85220.618215
FMO2-MP2: Total energy	-85465.898956

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
0.765	1.749	-0.011	-0.48	-0.493	0

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.005

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].
3	A	2	ASN	0	-0.006	0.012	3.863	1.574	2.558	-0.011	-0.480	-0.493
4	A	3	LYS	1	0.806	0.871	6.309	-0.479	-0.479	0.000	0.000	0.000
5	A	4	ILE	0	-0.011	0.014	9.680	0.001	0.001	0.000	0.000	0.000
6	A	5	SER	0	0.047	0.007	12.267	-0.049	-0.049	0.000	0.000	0.000
7	A	6	CYS	0	0.000	0.008	15.760	-0.004	-0.004	0.000	0.000	0.000
8	A	7	LEU	0	0.016	0.014	19.340	0.027	0.027	0.000	0.000	0.000
9	A	8	PRO	0	0.024	0.015	20.335	-0.016	-0.016	0.000	0.000	0.000
10	A	9	ARG	1	0.858	0.900	22.302	-0.050	-0.050	0.000	0.000	0.000
11	A	10	VAL	0	-0.024	-0.003	23.200	-0.006	-0.006	0.000	0.000	0.000
12	A	11	ALA	0	0.057	0.017	21.194	-0.009	-0.009	0.000	0.000	0.000
13	A	12	GLN	0	-0.012	0.001	23.317	-0.004	-0.004	0.000	0.000	0.000
14	A	13	ASN	0	-0.098	-0.060	25.813	0.000	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.072	-0.019	25.164	-0.003	-0.003	0.000	0.000	0.000
16	A	15	GLY	0	0.012	0.011	27.133	-0.005	-0.005	0.000	0.000	0.000
17	A	16	TYR	0	-0.071	-0.063	21.542	0.002	0.002	0.000	0.000	0.000
18	A	17	HIS	0	0.012	-0.013	23.144	0.014	0.014	0.000	0.000	0.000
19	A	18	TYR	0	0.007	0.008	20.114	0.012	0.012	0.000	0.000	0.000
20	A	19	SER	0	0.023	-0.007	14.808	-0.009	-0.009	0.000	0.000	0.000
21	A	20	PRO	0	0.009	0.005	12.091	0.031	0.031	0.000	0.000	0.000
22	A	21	ASP	-1	-0.772	-0.857	9.369	0.164	0.164	0.000	0.000	0.000
23	A	22	LEU	0	-0.027	-0.003	11.382	0.135	0.135	0.000	0.000	0.000
24	A	23	PRO	0	-0.023	-0.020	12.870	-0.028	-0.028	0.000	0.000	0.000
25	A	24	GLY	0	-0.004	0.004	15.701	-0.017	-0.017	0.000	0.000	0.000
26	A	25	PHE	0	-0.027	-0.016	17.186	-0.038	-0.038	0.000	0.000	0.000
27	A	26	CYS	0	-0.026	-0.008	19.548	0.024	0.024	0.000	0.000	0.000
28	A	27	PRO	0	0.036	0.022	17.612	-0.007	-0.007	0.000	0.000	0.000
29	A	28	ILE	0	0.000	-0.006	17.154	-0.024	-0.024	0.000	0.000	0.000
30	A	29	PRO	0	-0.018	-0.008	16.228	0.023	0.023	0.000	0.000	0.000
31	A	30	LYS	1	0.916	0.933	11.868	-0.256	-0.256	0.000	0.000	0.000
32	A	31	GLU	-1	-0.811	-0.894	14.415	0.127	0.127	0.000	0.000	0.000
33	A	32	LEU	0	-0.012	-0.019	17.302	-0.016	-0.016	0.000	0.000	0.000
34	A	33	ALA	0	-0.009	0.011	15.532	-0.007	-0.007	0.000	0.000	0.000
35	A	34	GLU	-1	-0.932	-0.966	17.063	-0.061	-0.061	0.000	0.000	0.000
36	A	35	HIS	0	-0.086	-0.042	18.977	-0.008	-0.008	0.000	0.000	0.000
37	A	36	TRP	0	-0.035	-0.016	21.202	0.004	0.004	0.000	0.000	0.000
38	A	37	PRO	0	0.001	0.007	20.849	-0.006	-0.006	0.000	0.000	0.000
39	A	38	VAL	0	-0.039	-0.006	16.630	0.018	0.018	0.000	0.000	0.000
40	A	39	VAL	0	0.006	0.006	17.492	-0.026	-0.026	0.000	0.000	0.000
41	A	40	SER	0	-0.013	-0.017	12.175	0.014	0.014	0.000	0.000	0.000
42	A	41	ASN	0	-0.028	-0.030	9.433	0.076	0.076	0.000	0.000	0.000
43	A	42	ASP	-1	-0.848	-0.886	8.793	-0.534	-0.534	0.000	0.000	0.000
44	A	43	ARG	1	0.830	0.916	11.618	0.282	0.282	0.000	0.000	0.000
45	A	44	TYR	0	0.001	-0.028	11.239	0.018	0.018	0.000	0.000	0.000
46	A	45	PRO	0	-0.010	-0.011	16.915	-0.007	-0.007	0.000	0.000	0.000
47	A	46	ASN	0	-0.002	-0.006	20.662	-0.004	-0.004	0.000	0.000	0.000
48	A	47	CYS	0	-0.067	-0.014	15.818	0.019	0.019	0.000	0.000	0.000
49	A	48	LEU	0	0.020	0.029	19.530	-0.017	-0.017	0.000	0.000	0.000
50	A	49	GLN	0	0.001	-0.010	12.536	0.056	0.056	0.000	0.000	0.000
51	A	50	ILE	0	-0.015	-0.013	14.855	0.013	0.013	0.000	0.000	0.000
52	A	51	THR	0	0.003	-0.001	12.975	-0.086	-0.086	0.000	0.000	0.000
53	A	52	LEU	0	0.029	0.007	10.592	0.054	0.054	0.000	0.000	0.000
54	A	53	GLN	0	-0.016	-0.007	14.213	0.033	0.033	0.000	0.000	0.000
55	A	54	GLN	0	0.009	0.020	16.319	0.000	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.010	-0.005	15.483	-0.036	-0.036	0.000	0.000	0.000
57	A	56	CYS	0	-0.060	-0.017	18.211	0.010	0.010	0.000	0.000	0.000
58	A	57	GLU	-1	-0.859	-0.945	21.963	-0.131	-0.131	0.000	0.000	0.000
59	A	58	LEU	0	-0.036	-0.023	24.696	0.012	0.012	0.000	0.000	0.000
60	A	59	SER	0	-0.056	-0.033	20.000	0.001	0.001	0.000	0.000	0.000
61	A	60	LYS	1	0.891	0.952	22.258	0.066	0.066	0.000	0.000	0.000
62	A	61	PRO	0	0.023	0.019	22.228	-0.004	-0.004	0.000	0.000	0.000
63	A	62	CYS	0	-0.029	-0.019	22.081	0.018	0.018	0.000	0.000	0.000
64	A	63	SER	0	-0.009	0.000	22.221	-0.002	-0.002	0.000	0.000	0.000
65	A	64	ALA	0	-0.021	-0.014	22.744	0.006	0.006	0.000	0.000	0.000
66	A	65	GLY	0	0.074	0.043	22.395	-0.002	-0.002	0.000	0.000	0.000
67	A	66	TYR	0	-0.036	-0.028	15.981	-0.010	-0.010	0.000	0.000	0.000
68	A	67	MET	0	-0.014	0.004	16.196	0.002	0.002	0.000	0.000	0.000
69	A	68	VAL	0	0.023	0.017	10.896	-0.023	-0.023	0.000	0.000	0.000
70	A	69	GLY	0	0.001	0.007	12.267	0.067	0.067	0.000	0.000	0.000
71	A	70	GLN	0	0.024	-0.013	12.946	-0.086	-0.086	0.000	0.000	0.000
72	A	71	SER	0	-0.042	-0.008	14.938	-0.033	-0.033	0.000	0.000	0.000
73	A	72	VAL	0	0.009	-0.003	16.924	-0.007	-0.007	0.000	0.000	0.000
74	A	73	PHE	0	-0.042	-0.019	15.585	0.001	0.001	0.000	0.000	0.000
75	A	74	VAL	0	-0.017	-0.005	20.457	-0.009	-0.009	0.000	0.000	0.000
76	A	75	GLN	0	-0.025	-0.014	22.544	0.001	0.001	0.000	0.000	0.000
77	A	76	THR	0	0.005	0.003	22.615	0.003	0.003	0.000	0.000	0.000
78	A	77	PRO	0	0.007	0.003	24.387	-0.007	-0.007	0.000	0.000	0.000
79	A	78	GLY	0	0.001	-0.004	26.813	-0.004	-0.004	0.000	0.000	0.000
80	A	79	VAL	0	-0.017	0.001	21.248	-0.009	-0.009	0.000	0.000	0.000
81	A	80	THR	0	-0.052	-0.014	20.168	0.017	0.017	0.000	0.000	0.000
82	A	81	SER	0	-0.014	-0.027	19.198	-0.015	-0.015	0.000	0.000	0.000
83	A	82	TYR	0	-0.007	-0.019	16.743	-0.003	-0.003	0.000	0.000	0.000
84	A	83	TRP	0	-0.006	-0.001	17.530	0.013	0.013	0.000	0.000	0.000
85	A	84	LEU	0	-0.003	0.003	17.770	-0.007	-0.007	0.000	0.000	0.000
86	A	85	THR	0	-0.026	-0.025	18.483	-0.015	-0.015	0.000	0.000	0.000
87	A	86	GLU	-1	-0.737	-0.823	19.615	-0.053	-0.053	0.000	0.000	0.000
88	A	87	TRP	0	-0.030	-0.022	17.342	0.002	0.002	0.000	0.000	0.000
89	A	88	VAL	0	0.030	0.003	21.988	0.013	0.013	0.000	0.000	0.000
90	A	89	ASP	-1	-0.856	-0.917	24.900	-0.051	-0.051	0.000	0.000	0.000
91	A	90	GLY	0	-0.013	0.002	21.876	-0.003	-0.003	0.000	0.000	0.000
92	A	91	LYS	1	0.896	0.942	22.456	0.062	0.062	0.000	0.000	0.000
93	A	92	ALA	0	0.019	0.028	22.306	0.007	0.007	0.000	0.000	0.000
94	A	93	ARG	1	0.822	0.874	23.944	0.061	0.061	0.000	0.000	0.000
95	A	94	ALA	0	0.010	0.009	25.767	-0.005	-0.005	0.000	0.000	0.000
96	A	95	LEU	0	0.018	0.017	22.930	0.007	0.007	0.000	0.000	0.000
97	A	96	PRO	0	-0.017	-0.005	27.442	-0.001	-0.001	0.000	0.000	0.000
98	A	97	ASP	-1	-0.796	-0.912	28.924	-0.057	-0.057	0.000	0.000	0.000
99	A	98	SER	0	-0.079	-0.067	29.160	0.008	0.008	0.000	0.000	0.000
100	A	99	LEU	0	-0.012	0.020	30.075	-0.004	-0.004	0.000	0.000	0.000
101	A	100	PHE	0	0.021	0.004	25.963	0.001	0.001	0.000	0.000	0.000
102	A	101	SER	0	-0.021	-0.037	27.514	-0.001	-0.001	0.000	0.000	0.000
103	A	102	SER	0	-0.014	-0.028	26.236	-0.002	-0.002	0.000	0.000	0.000
104	A	103	GLY	0	0.028	0.020	24.828	0.001	0.001	0.000	0.000	0.000
105	A	104	ARG	1	0.758	0.888	25.871	-0.004	-0.004	0.000	0.000	0.000
106	A	105	PHE	0	-0.021	-0.021	28.605	0.004	0.004	0.000	0.000	0.000
107	A	106	GLU	-1	-0.792	-0.889	24.194	0.058	0.058	0.000	0.000	0.000
108	A	107	THR	0	-0.018	-0.025	23.801	0.009	0.009	0.000	0.000	0.000
109	A	108	ASN	0	-0.070	-0.036	26.532	-0.005	-0.005	0.000	0.000	0.000
110	A	109	SER	0	0.027	0.032	29.167	-0.006	-0.006	0.000	0.000	0.000
111	A	110	ARG	1	0.892	0.925	30.932	-0.042	-0.042	0.000	0.000	0.000
112	A	111	ALA	0	0.021	0.024	32.179	-0.003	-0.003	0.000	0.000	0.000
113	A	112	PHE	0	0.022	0.001	32.963	0.000	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.047	-0.028	28.033	0.002	0.002	0.000	0.000	0.000
115	A	114	ASP	-1	-0.795	-0.894	30.158	-0.025	-0.025	0.000	0.000	0.000
116	A	115	GLU	-1	-0.829	-0.892	32.714	-0.010	-0.010	0.000	0.000	0.000
117	A	116	ALA	0	0.015	0.002	34.892	0.001	0.001	0.000	0.000	0.000
118	A	117	GLU	-1	-0.782	-0.889	33.344	0.000	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.887	-0.928	36.160	-0.001	-0.001	0.000	0.000	0.000
120	A	119	LYS	1	0.829	0.890	38.808	0.009	0.009	0.000	0.000	0.000
121	A	120	PHE	0	-0.005	0.016	38.369	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.025	0.006	39.605	0.000	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.027	-0.013	41.378	0.001	0.001	0.000	0.000	0.000
124	A	123	ALA	0	-0.021	-0.007	43.418	0.000	0.000	0.000	0.000	0.000
125	A	124	HIS	1	0.752	0.864	42.140	0.011	0.011	0.000	0.000	0.000
126	A	125	PRO	0	0.071	0.027	44.965	0.001	0.001	0.000	0.000	0.000
127	A	126	HIS	0	-0.039	-0.030	46.796	0.003	0.003	0.000	0.000	0.000
128	A	127	ALA	0	0.023	0.025	42.724	0.001	0.001	0.000	0.000	0.000
129	A	128	CYS	0	-0.038	0.003	42.174	0.001	0.001	0.000	0.000	0.000
130	A	129	LEU	0	-0.009	0.011	43.445	0.002	0.002	0.000	0.000	0.000
131	A	130	GLY	0	0.006	0.001	46.292	-0.001	-0.001	0.000	0.000	0.000
132	A	131	GLU	-1	-0.757	-0.894	44.461	0.014	0.014	0.000	0.000	0.000
133	A	132	ILE	0	-0.069	-0.028	47.463	0.000	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.027	-0.016	49.504	-0.001	-0.001	0.000	0.000	0.000
135	A	134	LYS	1	0.890	0.957	48.802	-0.003	-0.003	0.000	0.000	0.000
136	A	135	SER	0	0.040	0.031	46.180	-0.002	-0.002	0.000	0.000	0.000
137	A	136	THR	0	-0.023	-0.008	48.378	0.001	0.001	0.000	0.000	0.000
138	A	137	VAL	0	-0.012	-0.005	43.314	-0.001	-0.001	0.000	0.000	0.000
139	A	138	GLY	0	0.015	0.018	45.944	0.000	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.002	-0.023	42.146	0.002	0.002	0.000	0.000	0.000
141	A	140	SER	0	-0.104	-0.029	41.791	-0.002	-0.002	0.000	0.000	0.000
142	A	141	ALA	0	0.042	0.021	41.036	-0.001	-0.001	0.000	0.000	0.000
143	A	142	PHE	0	0.014	0.015	35.703	0.001	0.001	0.000	0.000	0.000
144	A	143	ILE	0	-0.046	-0.024	32.178	0.001	0.001	0.000	0.000	0.000
145	A	144	PHE	0	0.011	0.007	35.141	0.002	0.002	0.000	0.000	0.000
146	A	145	SER	0	-0.055	-0.036	37.391	-0.001	-0.001	0.000	0.000	0.000
147	A	146	GLN	0	0.002	-0.012	41.102	0.001	0.001	0.000	0.000	0.000
148	A	147	TYR	0	-0.009	-0.008	43.529	0.001	0.001	0.000	0.000	0.000
149	A	148	LEU	0	-0.010	0.018	38.477	0.001	0.001	0.000	0.000	0.000
150	A	149	PRO	0	-0.007	-0.004	41.338	0.000	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.027	0.006	39.162	0.001	0.001	0.000	0.000	0.000
152	A	151	LEU	0	-0.026	0.002	36.630	0.003	0.003	0.000	0.000	0.000
153	A	152	LEU	0	0.012	-0.005	35.462	-0.003	-0.003	0.000	0.000	0.000
154	A	153	PRO	0	0.038	0.029	35.221	0.002	0.002	0.000	0.000	0.000
155	A	154	ALA	0	0.095	0.027	33.015	-0.003	-0.003	0.000	0.000	0.000
156	A	155	ASP	-1	-0.935	-0.966	35.161	0.049	0.049	0.000	0.000	0.000
157	A	156	ALA	0	0.003	-0.001	37.882	-0.003	-0.003	0.000	0.000	0.000
158	A	157	VAL	0	-0.024	-0.003	36.967	-0.004	-0.004	0.000	0.000	0.000
159	A	158	ALA	0	0.012	-0.004	36.690	0.003	0.003	0.000	0.000	0.000
160	A	159	LEU	0	-0.030	0.001	29.955	-0.004	-0.004	0.000	0.000	0.000
161	A	160	VAL	0	0.015	0.003	33.462	0.000	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.018	0.022	30.853	0.001	0.001	0.000	0.000	0.000
163	A	162	ALA	0	0.013	0.008	30.268	0.002	0.002	0.000	0.000	0.000
164	A	163	SER	0	-0.039	-0.021	31.729	-0.005	-0.005	0.000	0.000	0.000
165	A	164	LEU	0	-0.015	0.019	34.637	0.003	0.003	0.000	0.000	0.000
166	A	165	ALA	0	0.002	0.006	34.168	0.001	0.001	0.000	0.000	0.000
167	A	166	GLY	0	0.049	0.023	36.094	-0.002	-0.002	0.000	0.000	0.000
168	A	167	LYS	1	0.880	0.901	38.100	-0.042	-0.042	0.000	0.000	0.000
169	A	168	ALA	0	0.063	0.058	41.703	-0.002	-0.002	0.000	0.000	0.000
170	A	169	ALA	0	0.007	-0.004	43.157	-0.001	-0.001	0.000	0.000	0.000
171	A	170	LYS	1	0.904	0.943	45.156	-0.020	-0.020	0.000	0.000	0.000
172	A	171	ALA	0	0.018	0.027	41.145	0.002	0.002	0.000	0.000	0.000
173	A	172	ALA	0	-0.022	-0.012	42.923	-0.002	-0.002	0.000	0.000	0.000
174	A	173	CYS	0	-0.034	-0.004	41.460	-0.001	-0.001	0.000	0.000	0.000
175	A	174	SER	0	0.003	-0.013	39.257	0.002	0.002	0.000	0.000	0.000
176	A	175	VAL	0	0.014	0.012	34.904	-0.002	-0.002	0.000	0.000	0.000
177	A	176	VAL	0	0.033	0.004	35.381	0.001	0.001	0.000	0.000	0.000
178	A	177	ASP	-1	-0.735	-0.860	29.392	0.025	0.025	0.000	0.000	0.000
179	A	178	VAL	0	0.019	0.013	30.542	0.001	0.001	0.000	0.000	0.000
180	A	179	TYR	0	0.005	-0.015	29.833	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.023	0.020	31.784	-0.004	-0.004	0.000	0.000	0.000
182	A	181	PRO	0	0.017	-0.005	33.935	-0.001	-0.001	0.000	0.000	0.000
183	A	182	SER	0	-0.061	-0.033	32.000	-0.002	-0.002	0.000	0.000	0.000
184	A	183	PHE	0	0.025	-0.004	34.075	-0.001	-0.001	0.000	0.000	0.000
185	A	184	GLU	-1	-0.752	-0.867	37.407	-0.017	-0.017	0.000	0.000	0.000
186	A	185	PRO	0	-0.019	-0.015	36.005	0.000	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.009	0.001	35.316	0.000	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.044	-0.031	41.037	0.002	0.002	0.000	0.000	0.000
189	A	188	HIS	0	-0.048	-0.021	43.276	0.002	0.002	0.000	0.000	0.000
190	A	189	PRO	0	-0.056	-0.005	46.117	-0.001	-0.001	0.000	0.000	0.000
191	A	190	GLU	-1	-0.801	-0.909	47.788	-0.019	-0.019	0.000	0.000	0.000
192	A	191	THR	0	-0.093	-0.036	50.833	0.001	0.001	0.000	0.000	0.000
193	A	192	LEU	0	0.010	0.011	51.633	0.000	0.000	0.000	0.000	0.000
194	A	193	SER	0	0.014	0.002	50.736	0.000	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.934	0.970	45.220	0.015	0.015	0.000	0.000	0.000
196	A	195	VAL	0	0.031	0.005	45.250	0.001	0.001	0.000	0.000	0.000
197	A	196	TYR	0	-0.020	-0.016	41.320	-0.002	-0.002	0.000	0.000	0.000
198	A	197	LYS	1	0.907	0.948	40.460	0.016	0.016	0.000	0.000	0.000
199	A	198	ILE	0	0.034	0.012	36.204	-0.003	-0.003	0.000	0.000	0.000
200	A	199	MET	0	-0.022	-0.008	32.160	0.002	0.002	0.000	0.000	0.000
201	A	200	ILE	0	0.041	0.023	31.055	-0.003	-0.003	0.000	0.000	0.000
202	A	201	ASP	-1	-0.764	-0.853	27.596	0.017	0.017	0.000	0.000	0.000
203	A	202	PHE	0	0.027	-0.004	24.396	0.003	0.003	0.000	0.000	0.000
204	A	203	LYS	1	0.885	0.950	29.806	-0.022	-0.022	0.000	0.000	0.000
205	A	204	PRO	0	0.000	-0.005	32.647	-0.002	-0.002	0.000	0.000	0.000
206	A	205	CYS	0	-0.077	-0.027	35.912	0.003	0.003	0.000	0.000	0.000
207	A	206	ARG	1	0.944	0.974	38.717	0.000	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.037	0.024	39.048	0.002	0.002	0.000	0.000	0.000
209	A	208	MET	0	-0.056	0.002	42.027	-0.002	-0.002	0.000	0.000	0.000
210	A	209	VAL	0	-0.006	0.001	43.739	0.001	0.001	0.000	0.000	0.000
211	A	210	TRP	0	0.014	-0.005	46.490	-0.001	-0.001	0.000	0.000	0.000
212	A	211	ARG	1	0.923	0.944	48.812	0.014	0.014	0.000	0.000	0.000
213	A	212	ASN	0	-0.028	-0.020	48.683	0.000	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.012	0.019	49.776	0.001	0.001	0.000	0.000	0.000
215	A	214	THR	0	-0.026	-0.039	47.181	0.001	0.001	0.000	0.000	0.000
216	A	215	PHE	0	0.001	-0.005	39.529	-0.001	-0.001	0.000	0.000	0.000
217	A	216	TYR	0	0.064	0.026	42.475	0.001	0.001	0.000	0.000	0.000
218	A	217	VAL	0	0.041	0.028	37.562	-0.001	-0.001	0.000	0.000	0.000
219	A	218	GLN	0	-0.023	-0.016	40.859	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)