FMO DATABASE

FMODB ID: N1L7Q

Calculation Name: 3HVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H2C0

Base Structure: X-ray

Registration Date: 2023-03-14

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2446191.578178
FMO2-HF: Nuclear repulsion	2355211.803151
FMO2-HF: Total energy	-90979.775027
FMO2-MP2: Total energy	-91242.209174

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
3.863	6.696	-0.032	-1.521	-1.281	0

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	10	PRO	0	0.054	0.035	3.788	-0.019	2.814	-0.032	-1.521	-1.281
4	A	11	GLN	0	-0.041	-0.011	6.388	1.101	1.101	0.000	0.000	0.000
5	A	12	HIS	0	0.040	0.013	6.600	0.242	0.242	0.000	0.000	0.000
6	A	13	ALA	0	0.074	0.037	8.490	0.257	0.257	0.000	0.000	0.000
7	A	14	ALA	0	0.054	0.034	11.396	0.109	0.109	0.000	0.000	0.000
8	A	15	ARG	1	0.818	0.909	7.041	2.156	2.156	0.000	0.000	0.000
9	A	16	LEU	0	-0.022	-0.023	12.625	0.116	0.116	0.000	0.000	0.000
10	A	17	LEU	0	-0.005	0.005	14.362	0.076	0.076	0.000	0.000	0.000
11	A	18	ARG	1	0.992	0.989	14.287	0.874	0.874	0.000	0.000	0.000
12	A	19	ALA	0	-0.030	-0.012	17.044	0.043	0.043	0.000	0.000	0.000
13	A	20	LEU	0	0.004	-0.001	17.800	0.041	0.041	0.000	0.000	0.000
14	A	21	SER	0	-0.015	0.003	20.668	0.045	0.045	0.000	0.000	0.000
15	A	22	SER	0	-0.032	-0.019	22.620	0.019	0.019	0.000	0.000	0.000
16	A	23	PHE	0	-0.065	-0.010	21.955	0.015	0.015	0.000	0.000	0.000
17	A	24	ARG	1	0.824	0.890	25.200	0.243	0.243	0.000	0.000	0.000
18	A	25	GLU	-1	-0.860	-0.966	28.207	-0.147	-0.147	0.000	0.000	0.000
19	A	26	GLU	-1	-0.926	-0.971	31.111	-0.105	-0.105	0.000	0.000	0.000
20	A	27	SER	0	0.032	0.011	32.730	0.009	0.009	0.000	0.000	0.000
21	A	28	ARG	1	0.845	0.937	29.244	0.109	0.109	0.000	0.000	0.000
22	A	29	PHE	0	-0.037	-0.023	25.577	0.008	0.008	0.000	0.000	0.000
23	A	30	CYS	0	-0.078	0.003	28.389	-0.004	-0.004	0.000	0.000	0.000
24	A	31	ASP	-1	-0.813	-0.888	28.920	-0.075	-0.075	0.000	0.000	0.000
25	A	32	ALA	0	-0.051	-0.038	31.844	0.010	0.010	0.000	0.000	0.000
26	A	33	HIS	0	0.064	0.016	33.808	-0.008	-0.008	0.000	0.000	0.000
27	A	34	LEU	0	-0.044	-0.017	32.651	0.006	0.006	0.000	0.000	0.000
28	A	35	VAL	0	-0.001	-0.015	36.069	-0.002	-0.002	0.000	0.000	0.000
29	A	36	LEU	0	0.055	0.024	36.150	0.002	0.002	0.000	0.000	0.000
30	A	37	ASP	-1	-0.807	-0.895	40.278	-0.083	-0.083	0.000	0.000	0.000
31	A	38	GLY	0	-0.032	-0.021	43.473	0.005	0.005	0.000	0.000	0.000
32	A	39	GLU	-1	-1.001	-1.007	40.738	-0.090	-0.090	0.000	0.000	0.000
33	A	40	GLU	-1	-0.861	-0.915	39.001	-0.063	-0.063	0.000	0.000	0.000
34	A	41	ILE	0	-0.026	-0.016	33.602	-0.006	-0.006	0.000	0.000	0.000
35	A	42	PRO	0	0.014	0.032	33.098	0.003	0.003	0.000	0.000	0.000
36	A	43	VAL	0	-0.004	-0.010	29.566	-0.012	-0.012	0.000	0.000	0.000
37	A	44	GLN	0	0.011	0.001	24.029	0.013	0.013	0.000	0.000	0.000
38	A	45	LYS	1	0.948	0.953	26.756	0.044	0.044	0.000	0.000	0.000
39	A	46	ASN	0	-0.003	-0.004	22.462	-0.005	-0.005	0.000	0.000	0.000
40	A	47	ILE	0	0.017	0.006	21.351	0.003	0.003	0.000	0.000	0.000
41	A	48	LEU	0	0.055	0.023	23.330	-0.006	-0.006	0.000	0.000	0.000
42	A	49	ALA	0	0.017	0.010	26.005	0.006	0.006	0.000	0.000	0.000
43	A	50	ALA	0	-0.124	-0.073	20.994	0.013	0.013	0.000	0.000	0.000
44	A	51	ALA	0	0.022	0.011	22.018	-0.008	-0.008	0.000	0.000	0.000
45	A	52	SER	0	0.032	0.029	23.964	0.002	0.002	0.000	0.000	0.000
46	A	53	PRO	0	-0.032	-0.019	26.695	0.011	0.011	0.000	0.000	0.000
47	A	54	TYR	0	0.050	0.037	28.768	0.009	0.009	0.000	0.000	0.000
48	A	55	ILE	0	0.018	0.001	29.604	0.008	0.008	0.000	0.000	0.000
49	A	56	ARG	1	0.885	0.942	24.367	0.055	0.055	0.000	0.000	0.000
50	A	57	THR	0	-0.035	-0.015	29.749	0.008	0.008	0.000	0.000	0.000
51	A	58	LYS	1	0.894	0.975	32.655	0.057	0.057	0.000	0.000	0.000
52	A	59	LEU	0	-0.056	-0.020	29.622	0.000	0.000	0.000	0.000	0.000
53	A	71	TYR	0	0.029	0.003	35.074	0.004	0.004	0.000	0.000	0.000
54	A	72	LYS	1	0.827	0.896	36.995	0.051	0.051	0.000	0.000	0.000
55	A	73	ILE	0	-0.050	-0.010	33.658	0.006	0.006	0.000	0.000	0.000
56	A	74	GLU	-1	-0.906	-0.962	36.933	-0.055	-0.055	0.000	0.000	0.000
57	A	75	LEU	0	-0.108	-0.045	34.312	0.003	0.003	0.000	0.000	0.000
58	A	76	GLU	-1	-0.938	-0.981	38.693	-0.046	-0.046	0.000	0.000	0.000
59	A	77	GLY	0	-0.012	0.006	41.162	-0.001	-0.001	0.000	0.000	0.000
60	A	78	ILE	0	0.022	0.000	35.752	-0.002	-0.002	0.000	0.000	0.000
61	A	79	SER	0	0.038	0.029	39.554	-0.002	-0.002	0.000	0.000	0.000
62	A	80	VAL	0	0.018	0.002	37.950	-0.008	-0.008	0.000	0.000	0.000
63	A	81	MET	0	-0.014	-0.015	36.822	-0.009	-0.009	0.000	0.000	0.000
64	A	82	VAL	0	0.060	0.030	34.488	-0.011	-0.011	0.000	0.000	0.000
65	A	83	MET	0	-0.002	0.013	32.729	-0.011	-0.011	0.000	0.000	0.000
66	A	84	ARG	1	0.946	0.973	31.805	0.121	0.121	0.000	0.000	0.000
67	A	85	GLU	-1	-0.842	-0.919	30.404	-0.192	-0.192	0.000	0.000	0.000
68	A	86	ILE	0	-0.007	-0.003	28.903	-0.017	-0.017	0.000	0.000	0.000
69	A	87	LEU	0	-0.025	-0.023	27.584	-0.012	-0.012	0.000	0.000	0.000
70	A	88	ASP	-1	-0.814	-0.900	26.243	-0.247	-0.247	0.000	0.000	0.000
71	A	89	TYR	0	-0.096	-0.042	23.478	-0.039	-0.039	0.000	0.000	0.000
72	A	90	ILE	0	-0.029	-0.018	22.920	-0.026	-0.026	0.000	0.000	0.000
73	A	91	PHE	0	-0.062	-0.043	21.233	-0.024	-0.024	0.000	0.000	0.000
74	A	92	SER	0	-0.070	-0.045	20.172	-0.050	-0.050	0.000	0.000	0.000
75	A	93	GLY	0	-0.027	0.000	19.886	-0.054	-0.054	0.000	0.000	0.000
76	A	94	GLN	0	-0.070	-0.048	21.022	0.032	0.032	0.000	0.000	0.000
77	A	95	ILE	0	0.020	0.028	24.005	0.006	0.006	0.000	0.000	0.000
78	A	96	ARG	1	0.920	0.955	27.592	0.186	0.186	0.000	0.000	0.000
79	A	97	LEU	0	0.025	0.009	30.168	0.010	0.010	0.000	0.000	0.000
80	A	98	ASN	0	-0.011	0.000	32.931	-0.012	-0.012	0.000	0.000	0.000
81	A	99	GLU	-1	-0.895	-0.976	36.016	-0.093	-0.093	0.000	0.000	0.000
82	A	100	ASP	-1	-0.884	-0.937	39.194	-0.096	-0.096	0.000	0.000	0.000
83	A	101	THR	0	-0.050	-0.019	36.428	0.000	0.000	0.000	0.000	0.000
84	A	102	ILE	0	0.007	0.010	35.004	0.000	0.000	0.000	0.000	0.000
85	A	103	GLN	0	0.008	-0.012	36.335	-0.001	-0.001	0.000	0.000	0.000
86	A	104	ASP	-1	-0.907	-0.939	38.184	-0.089	-0.089	0.000	0.000	0.000
87	A	105	VAL	0	-0.028	-0.036	31.908	0.000	0.000	0.000	0.000	0.000
88	A	106	VAL	0	-0.008	0.002	33.557	-0.003	-0.003	0.000	0.000	0.000
89	A	107	GLN	0	0.022	0.029	35.196	0.002	0.002	0.000	0.000	0.000
90	A	108	ALA	0	0.015	0.003	34.207	0.004	0.004	0.000	0.000	0.000
91	A	109	ALA	0	-0.012	-0.004	30.999	0.001	0.001	0.000	0.000	0.000
92	A	110	ASP	-1	-0.969	-0.990	32.184	-0.062	-0.062	0.000	0.000	0.000
93	A	111	LEU	0	0.014	0.022	34.333	0.003	0.003	0.000	0.000	0.000
94	A	112	LEU	0	-0.044	-0.040	30.835	0.005	0.005	0.000	0.000	0.000
95	A	113	LEU	0	-0.055	-0.031	30.369	0.001	0.001	0.000	0.000	0.000
96	A	114	LEU	0	0.013	0.020	26.528	-0.001	-0.001	0.000	0.000	0.000
97	A	115	THR	0	0.019	-0.008	25.953	-0.004	-0.004	0.000	0.000	0.000
98	A	116	ASP	-1	-0.789	-0.863	22.832	-0.163	-0.163	0.000	0.000	0.000
99	A	117	LEU	0	0.053	0.011	24.608	-0.005	-0.005	0.000	0.000	0.000
100	A	118	LYS	1	0.934	0.962	26.926	0.084	0.084	0.000	0.000	0.000
101	A	119	THR	0	-0.043	-0.025	25.776	0.012	0.012	0.000	0.000	0.000
102	A	120	LEU	0	0.006	0.019	23.641	0.001	0.001	0.000	0.000	0.000
103	A	121	CYS	0	-0.044	-0.013	27.610	0.005	0.005	0.000	0.000	0.000
104	A	122	CYS	0	-0.040	-0.018	30.627	0.011	0.011	0.000	0.000	0.000
105	A	123	GLU	-1	-0.928	-0.952	25.541	-0.183	-0.183	0.000	0.000	0.000
106	A	124	PHE	0	-0.030	-0.035	30.426	0.004	0.004	0.000	0.000	0.000
107	A	125	LEU	0	0.034	-0.005	32.371	0.006	0.006	0.000	0.000	0.000
108	A	126	GLU	-1	-0.878	-0.921	32.300	-0.094	-0.094	0.000	0.000	0.000
109	A	127	GLY	0	-0.055	-0.018	34.074	0.005	0.005	0.000	0.000	0.000
110	A	128	CYS	0	-0.040	-0.016	35.283	-0.001	-0.001	0.000	0.000	0.000
111	A	129	ILE	0	-0.059	-0.020	38.381	0.006	0.006	0.000	0.000	0.000
112	A	130	ALA	0	-0.004	0.015	40.510	-0.001	-0.001	0.000	0.000	0.000
113	A	131	ALA	0	-0.024	-0.017	43.723	0.003	0.003	0.000	0.000	0.000
114	A	132	GLU	-1	-0.820	-0.930	46.562	-0.065	-0.065	0.000	0.000	0.000
115	A	133	ASN	0	-0.009	0.014	42.465	0.005	0.005	0.000	0.000	0.000
116	A	134	CYS	0	-0.061	-0.027	43.117	-0.001	-0.001	0.000	0.000	0.000
117	A	135	ILE	0	0.006	-0.006	44.724	0.001	0.001	0.000	0.000	0.000
118	A	136	GLY	0	0.114	0.072	46.056	0.001	0.001	0.000	0.000	0.000
119	A	137	ILE	0	-0.008	-0.017	39.442	0.001	0.001	0.000	0.000	0.000
120	A	138	ARG	1	0.858	0.937	41.502	0.044	0.044	0.000	0.000	0.000
121	A	139	ASP	-1	-0.804	-0.885	43.604	-0.044	-0.044	0.000	0.000	0.000
122	A	140	PHE	0	0.006	-0.005	37.760	0.001	0.001	0.000	0.000	0.000
123	A	141	ALA	0	0.014	0.000	39.089	-0.001	-0.001	0.000	0.000	0.000
124	A	142	LEU	0	-0.030	0.007	39.977	0.002	0.002	0.000	0.000	0.000
125	A	143	HIS	0	-0.032	-0.015	41.767	0.004	0.004	0.000	0.000	0.000
126	A	144	TYR	0	-0.043	-0.007	37.519	0.001	0.001	0.000	0.000	0.000
127	A	145	CYS	0	-0.029	-0.023	37.569	0.000	0.000	0.000	0.000	0.000
128	A	146	LEU	0	-0.023	-0.002	34.402	-0.001	-0.001	0.000	0.000	0.000
129	A	147	HIS	0	0.009	-0.015	35.193	0.001	0.001	0.000	0.000	0.000
130	A	148	HIS	0	-0.037	-0.034	33.086	0.008	0.008	0.000	0.000	0.000
131	A	149	VAL	0	0.073	0.044	34.258	0.000	0.000	0.000	0.000	0.000
132	A	150	HIS	0	-0.024	-0.021	36.577	0.004	0.004	0.000	0.000	0.000
133	A	151	TYR	0	-0.040	-0.016	37.581	0.004	0.004	0.000	0.000	0.000
134	A	152	LEU	0	0.041	0.025	34.518	0.003	0.003	0.000	0.000	0.000
135	A	153	ALA	0	0.029	0.020	38.952	0.001	0.001	0.000	0.000	0.000
136	A	154	THR	0	-0.022	-0.005	41.683	0.003	0.003	0.000	0.000	0.000
137	A	155	GLU	-1	-0.900	-0.952	40.020	-0.050	-0.050	0.000	0.000	0.000
138	A	156	TYR	0	-0.031	-0.011	41.785	0.003	0.003	0.000	0.000	0.000
139	A	157	LEU	0	0.046	0.000	43.925	0.002	0.002	0.000	0.000	0.000
140	A	158	GLU	-1	-0.905	-0.954	46.158	-0.036	-0.036	0.000	0.000	0.000
141	A	159	THR	0	-0.067	-0.033	44.830	0.001	0.001	0.000	0.000	0.000
142	A	160	HIS	1	0.837	0.909	44.201	0.057	0.057	0.000	0.000	0.000
143	A	161	PHE	0	0.036	0.041	48.776	0.000	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.845	0.918	50.520	0.040	0.040	0.000	0.000	0.000
145	A	163	ASP	-1	-0.875	-0.937	50.367	-0.050	-0.050	0.000	0.000	0.000
146	A	164	VAL	0	0.033	0.038	48.947	0.000	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.049	-0.050	51.670	0.001	0.001	0.000	0.000	0.000
148	A	166	SER	0	-0.134	-0.083	54.645	0.002	0.002	0.000	0.000	0.000
149	A	167	THR	0	0.004	0.007	50.596	-0.001	-0.001	0.000	0.000	0.000
150	A	168	GLU	-1	-0.852	-0.936	53.665	-0.046	-0.046	0.000	0.000	0.000
151	A	169	GLU	-1	-0.850	-0.924	48.610	-0.056	-0.056	0.000	0.000	0.000
152	A	170	PHE	0	-0.059	-0.037	52.327	0.003	0.003	0.000	0.000	0.000
153	A	171	LEU	0	-0.012	-0.006	54.090	0.003	0.003	0.000	0.000	0.000
154	A	172	GLU	-1	-1.067	-1.025	54.652	-0.046	-0.046	0.000	0.000	0.000
155	A	173	LEU	0	0.066	0.049	53.029	0.001	0.001	0.000	0.000	0.000
156	A	174	SER	0	0.001	-0.007	55.914	0.001	0.001	0.000	0.000	0.000
157	A	175	PRO	0	0.044	0.013	57.581	0.000	0.000	0.000	0.000	0.000
158	A	176	GLN	0	0.019	-0.006	57.270	0.000	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.844	0.908	49.974	0.043	0.043	0.000	0.000	0.000
160	A	178	LEU	0	0.081	0.023	54.353	0.000	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.876	0.938	55.340	0.028	0.028	0.000	0.000	0.000
162	A	180	GLU	-1	-0.962	-1.003	50.215	-0.035	-0.035	0.000	0.000	0.000
163	A	181	VAL	0	-0.022	-0.006	51.605	0.000	0.000	0.000	0.000	0.000
164	A	182	ILE	0	-0.033	-0.021	52.891	0.000	0.000	0.000	0.000	0.000
165	A	183	SER	0	-0.107	-0.030	53.050	0.001	0.001	0.000	0.000	0.000
166	A	184	LEU	0	0.014	0.010	48.635	0.001	0.001	0.000	0.000	0.000
167	A	185	GLU	-1	-0.978	-0.974	51.113	-0.025	-0.025	0.000	0.000	0.000
168	A	193	ARG	1	0.842	0.884	61.665	0.029	0.029	0.000	0.000	0.000
169	A	194	TYR	0	0.073	0.013	55.155	-0.001	-0.001	0.000	0.000	0.000
170	A	195	VAL	0	0.083	0.054	56.765	-0.001	-0.001	0.000	0.000	0.000
171	A	196	PHE	0	0.049	-0.002	59.201	0.000	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.859	-0.892	61.753	-0.030	-0.030	0.000	0.000	0.000
173	A	198	ALA	0	-0.006	0.000	58.011	-0.001	-0.001	0.000	0.000	0.000
174	A	199	VAL	0	0.011	0.000	60.130	-0.001	-0.001	0.000	0.000	0.000
175	A	200	ILE	0	-0.021	-0.017	61.987	0.000	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.917	0.960	58.025	0.038	0.038	0.000	0.000	0.000
177	A	202	TRP	0	-0.009	0.015	58.735	0.001	0.001	0.000	0.000	0.000
178	A	203	ILE	0	-0.060	-0.014	61.824	0.000	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.051	0.037	62.957	0.000	0.000	0.000	0.000	0.000
180	A	205	HIS	0	0.026	0.009	64.105	0.001	0.001	0.000	0.000	0.000
181	A	206	ASP	-1	-0.727	-0.838	67.583	-0.029	-0.029	0.000	0.000	0.000
182	A	207	THR	0	0.058	-0.006	69.677	0.001	0.001	0.000	0.000	0.000
183	A	208	GLU	-1	-1.028	-0.994	70.470	-0.027	-0.027	0.000	0.000	0.000
184	A	209	ILE	0	-0.072	-0.034	66.225	0.001	0.001	0.000	0.000	0.000
185	A	210	ARG	1	0.825	0.928	60.174	0.037	0.037	0.000	0.000	0.000
186	A	211	LYS	1	0.812	0.935	67.014	0.024	0.024	0.000	0.000	0.000
187	A	212	VAL	0	-0.015	-0.009	69.264	0.001	0.001	0.000	0.000	0.000
188	A	213	HIS	0	0.089	0.029	65.733	0.001	0.001	0.000	0.000	0.000
189	A	214	MET	0	-0.032	0.012	68.827	0.000	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.853	0.898	70.057	0.020	0.020	0.000	0.000	0.000
191	A	216	ASP	-1	-0.852	-0.942	67.964	-0.020	-0.020	0.000	0.000	0.000
192	A	217	VAL	0	-0.019	-0.004	66.006	0.000	0.000	0.000	0.000	0.000
193	A	218	MET	0	-0.029	-0.019	68.280	0.000	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.046	-0.007	71.189	0.001	0.001	0.000	0.000	0.000
195	A	220	ALA	0	0.051	0.020	66.440	0.001	0.001	0.000	0.000	0.000
196	A	221	LEU	0	-0.009	-0.019	67.922	0.000	0.000	0.000	0.000	0.000
197	A	222	TRP	0	-0.068	-0.022	69.371	0.000	0.000	0.000	0.000	0.000
198	A	223	VAL	0	0.012	-0.001	68.832	0.001	0.001	0.000	0.000	0.000
199	A	224	SER	0	0.061	0.034	65.889	0.000	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.104	-0.038	67.923	0.000	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.099	-0.050	70.544	0.001	0.001	0.000	0.000	0.000
202	A	227	ASP	-1	-0.917	-0.941	66.953	-0.014	-0.014	0.000	0.000	0.000
203	A	228	SER	0	-0.026	-0.015	65.768	0.000	0.000	0.000	0.000	0.000
204	A	229	SER	0	0.020	0.004	67.916	-0.001	-0.001	0.000	0.000	0.000
205	A	230	TYR	0	-0.017	-0.017	67.685	0.000	0.000	0.000	0.000	0.000
206	A	231	LEU	0	0.035	0.016	65.606	-0.001	-0.001	0.000	0.000	0.000
207	A	232	ARG	1	0.952	0.961	68.721	0.016	0.016	0.000	0.000	0.000
208	A	233	GLU	-1	-0.866	-0.943	71.370	-0.021	-0.021	0.000	0.000	0.000
209	A	234	GLN	0	-0.049	-0.013	65.173	-0.001	-0.001	0.000	0.000	0.000
210	A	235	MET	0	-0.002	0.024	65.394	-0.001	-0.001	0.000	0.000	0.000
211	A	236	LEU	0	-0.069	-0.042	68.775	0.000	0.000	0.000	0.000	0.000
212	A	237	ASN	0	-0.070	-0.039	70.031	0.000	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.817	-0.900	65.502	-0.032	-0.032	0.000	0.000	0.000
214	A	239	PRO	0	-0.019	0.007	67.449	0.001	0.001	0.000	0.000	0.000
215	A	240	LEU	0	0.015	-0.009	65.696	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.003	-0.014	69.570	0.001	0.001	0.000	0.000	0.000
217	A	242	ARG	1	0.817	0.878	70.183	0.030	0.030	0.000	0.000	0.000
218	A	243	GLH	0	0.015	-0.038	68.289	0.001	0.001	0.000	0.000	0.000
219	A	244	ILE	0	-0.054	-0.029	70.879	0.001	0.001	0.000	0.000	0.000
220	A	245	VAL	0	-0.059	-0.028	73.782	0.001	0.001	0.000	0.000	0.000
221	A	246	LYN	0	-0.018	0.023	74.123	0.000	0.000	0.000	0.000	0.000
222	A	247	GLU	-1	-0.781	-0.854	73.701	-0.022	-0.022	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)