FMO DATABASE

FMODB ID: 98JK2

Calculation Name: 4HYN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYN

Chain ID: A

ChEMBL ID:

UniProt ID: G4FDE4

Base Structure: X-ray

Registration Date: 2023-09-24

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2206027.637939
FMO2-HF: Nuclear repulsion	2126926.423841
FMO2-HF: Total energy	-79101.214098
FMO2-MP2: Total energy	-79325.425672

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:ALA)

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

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.
-6.012	-4.672	-0.003	-0.604	-0.734	0

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.060

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	24	VAL	0	-0.051	-0.047	3.677	-0.041	1.243	-0.002	-0.597	-0.685
4	A	25	LEU	0	-0.022	0.006	5.630	0.722	0.722	0.000	0.000	0.000
5	A	26	THR	0	-0.042	-0.024	8.952	0.233	0.233	0.000	0.000	0.000
6	A	27	PRO	0	-0.028	-0.042	10.653	-0.028	-0.028	0.000	0.000	0.000
7	A	28	GLU	-1	-0.866	-0.920	13.707	-0.126	-0.126	0.000	0.000	0.000
8	A	29	GLU	-1	-0.856	-0.930	11.215	-0.730	-0.730	0.000	0.000	0.000
9	A	30	LYS	1	0.870	0.937	9.296	0.509	0.509	0.000	0.000	0.000
10	A	31	ASP	-1	-0.877	-0.940	15.316	-0.072	-0.072	0.000	0.000	0.000
11	A	32	MET	0	-0.020	0.018	17.065	0.014	0.014	0.000	0.000	0.000
12	A	33	ILE	0	-0.053	-0.025	16.094	0.010	0.010	0.000	0.000	0.000
13	A	34	GLY	0	0.050	0.018	19.258	0.016	0.016	0.000	0.000	0.000
14	A	35	GLU	-1	-0.968	-0.979	21.421	-0.099	-0.099	0.000	0.000	0.000
15	A	36	ILE	0	-0.031	-0.024	21.781	0.011	0.011	0.000	0.000	0.000
16	A	37	GLY	0	0.010	0.011	23.253	0.005	0.005	0.000	0.000	0.000
17	A	38	ASN	0	-0.010	-0.029	24.377	0.019	0.019	0.000	0.000	0.000
18	A	39	ILE	0	-0.038	-0.002	27.281	0.010	0.010	0.000	0.000	0.000
19	A	40	ALA	0	-0.007	-0.005	26.610	0.007	0.007	0.000	0.000	0.000
20	A	41	MET	0	0.008	-0.001	26.576	0.004	0.004	0.000	0.000	0.000
21	A	42	GLY	0	0.067	0.038	28.662	0.009	0.009	0.000	0.000	0.000
22	A	43	SER	0	-0.032	-0.025	31.321	0.011	0.011	0.000	0.000	0.000
23	A	44	ALA	0	-0.030	-0.020	31.008	0.006	0.006	0.000	0.000	0.000
24	A	45	ALA	0	0.027	0.016	32.502	0.005	0.005	0.000	0.000	0.000
25	A	46	THR	0	0.019	0.010	34.174	0.008	0.008	0.000	0.000	0.000
26	A	47	THR	0	-0.039	-0.017	36.177	0.006	0.006	0.000	0.000	0.000
27	A	48	LEU	0	0.000	0.000	35.159	0.004	0.004	0.000	0.000	0.000
28	A	49	SER	0	-0.033	-0.061	37.825	0.005	0.005	0.000	0.000	0.000
29	A	50	MET	0	-0.055	-0.023	39.825	0.004	0.004	0.000	0.000	0.000
30	A	51	ILE	0	-0.055	-0.015	39.603	0.002	0.002	0.000	0.000	0.000
31	A	52	LEU	0	-0.041	-0.015	39.171	0.003	0.003	0.000	0.000	0.000
32	A	53	GLY	0	-0.025	-0.012	43.132	0.000	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.866	0.929	41.378	0.046	0.046	0.000	0.000	0.000
34	A	55	ASP	-1	-0.868	-0.884	40.090	-0.048	-0.048	0.000	0.000	0.000
35	A	56	ILE	0	-0.060	-0.049	34.354	0.000	0.000	0.000	0.000	0.000
36	A	57	HIS	0	0.004	0.015	32.334	-0.005	-0.005	0.000	0.000	0.000
37	A	58	ILE	0	-0.018	-0.026	27.948	-0.002	-0.002	0.000	0.000	0.000
38	A	59	THR	0	0.017	0.026	26.158	0.004	0.004	0.000	0.000	0.000
39	A	60	VAL	0	-0.023	-0.012	21.103	-0.008	-0.008	0.000	0.000	0.000
40	A	61	PRO	0	-0.045	-0.008	22.410	0.001	0.001	0.000	0.000	0.000
41	A	62	THR	0	0.002	0.001	16.615	0.017	0.017	0.000	0.000	0.000
42	A	63	VAL	0	0.016	0.012	14.479	-0.029	-0.029	0.000	0.000	0.000
43	A	64	ARG	1	0.836	0.901	11.536	0.218	0.218	0.000	0.000	0.000
44	A	65	GLU	-1	-0.781	-0.883	6.567	-2.512	-2.512	0.000	0.000	0.000
45	A	66	GLU	-1	-0.878	-0.925	8.259	-0.268	-0.268	0.000	0.000	0.000
46	A	67	LYS	1	0.955	0.979	4.340	0.316	0.372	-0.001	-0.007	-0.049
47	A	68	MET	0	0.033	0.020	8.035	0.217	0.217	0.000	0.000	0.000
48	A	69	LYS	1	0.767	0.877	8.575	0.375	0.375	0.000	0.000	0.000
49	A	70	ASN	0	-0.035	-0.027	8.883	0.120	0.120	0.000	0.000	0.000
50	A	71	VAL	0	0.071	0.059	12.282	0.046	0.046	0.000	0.000	0.000
51	A	72	LYS	1	0.797	0.891	14.439	0.181	0.181	0.000	0.000	0.000
52	A	73	SER	0	-0.051	-0.028	14.967	0.026	0.026	0.000	0.000	0.000
53	A	74	ASP	-1	-0.897	-0.934	14.320	-0.217	-0.217	0.000	0.000	0.000
54	A	75	PHE	0	-0.076	-0.037	17.197	0.018	0.018	0.000	0.000	0.000
55	A	76	SER	0	-0.015	-0.008	20.811	0.003	0.003	0.000	0.000	0.000
56	A	77	GLY	0	0.049	0.029	23.862	-0.002	-0.002	0.000	0.000	0.000
57	A	78	GLU	-1	-0.922	-0.977	26.582	-0.087	-0.087	0.000	0.000	0.000
58	A	79	GLN	0	-0.049	-0.034	24.418	-0.003	-0.003	0.000	0.000	0.000
59	A	80	VAL	0	-0.004	0.002	28.048	-0.001	-0.001	0.000	0.000	0.000
60	A	81	VAL	0	-0.021	-0.006	23.801	-0.008	-0.008	0.000	0.000	0.000
61	A	82	VAL	0	0.017	0.000	26.343	0.008	0.008	0.000	0.000	0.000
62	A	83	SER	0	-0.027	-0.014	24.755	-0.016	-0.016	0.000	0.000	0.000
63	A	84	VAL	0	-0.007	-0.004	25.415	0.017	0.017	0.000	0.000	0.000
64	A	85	GLU	-1	-0.926	-0.977	23.867	-0.288	-0.288	0.000	0.000	0.000
65	A	86	TYR	0	-0.038	-0.024	22.435	0.026	0.026	0.000	0.000	0.000
66	A	87	THR	0	-0.020	-0.024	25.528	-0.012	-0.012	0.000	0.000	0.000
67	A	88	GLU	-1	-0.899	-0.954	27.791	-0.147	-0.147	0.000	0.000	0.000
68	A	89	GLY	0	0.052	0.037	26.544	0.008	0.008	0.000	0.000	0.000
69	A	90	LEU	0	-0.067	-0.057	21.084	-0.023	-0.023	0.000	0.000	0.000
70	A	91	GLU	-1	-0.942	-0.967	21.931	-0.252	-0.252	0.000	0.000	0.000
71	A	92	GLY	0	0.009	0.001	20.153	-0.047	-0.047	0.000	0.000	0.000
72	A	93	LEU	0	-0.007	0.016	20.076	0.031	0.031	0.000	0.000	0.000
73	A	94	ASN	0	-0.019	-0.007	20.012	-0.052	-0.052	0.000	0.000	0.000
74	A	95	VAL	0	-0.004	-0.006	20.552	0.031	0.031	0.000	0.000	0.000
75	A	96	LEU	0	0.021	0.013	21.754	-0.012	-0.012	0.000	0.000	0.000
76	A	97	VAL	0	-0.035	-0.018	21.120	0.006	0.006	0.000	0.000	0.000
77	A	98	LEU	0	0.039	0.004	24.161	0.006	0.006	0.000	0.000	0.000
78	A	99	ASP	-1	-0.821	-0.916	27.351	-0.078	-0.078	0.000	0.000	0.000
79	A	100	LYS	1	0.927	0.953	28.787	0.079	0.079	0.000	0.000	0.000
80	A	101	LYS	1	0.930	0.975	32.150	0.050	0.050	0.000	0.000	0.000
81	A	102	LEU	0	0.035	0.040	29.219	0.003	0.003	0.000	0.000	0.000
82	A	103	VAL	0	-0.017	-0.014	31.279	0.001	0.001	0.000	0.000	0.000
83	A	104	ALA	0	-0.025	-0.017	33.787	0.002	0.002	0.000	0.000	0.000
84	A	105	VAL	0	-0.004	0.013	35.764	0.003	0.003	0.000	0.000	0.000
85	A	106	ILE	0	0.032	0.003	32.982	0.002	0.002	0.000	0.000	0.000
86	A	107	ALA	0	-0.018	-0.007	37.106	0.001	0.001	0.000	0.000	0.000
87	A	108	ASP	-1	-0.874	-0.956	39.260	-0.044	-0.044	0.000	0.000	0.000
88	A	109	LEU	0	-0.036	-0.005	38.596	0.002	0.002	0.000	0.000	0.000
89	A	110	MET	0	-0.058	-0.019	39.110	0.001	0.001	0.000	0.000	0.000
90	A	111	MET	0	-0.089	-0.040	42.141	0.000	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.046	-0.014	45.016	0.003	0.003	0.000	0.000	0.000
92	A	113	GLY	0	-0.009	0.012	45.548	0.003	0.003	0.000	0.000	0.000
93	A	114	SER	0	-0.048	-0.040	45.103	-0.001	-0.001	0.000	0.000	0.000
94	A	115	GLY	0	0.062	0.023	41.043	0.000	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.988	-0.997	40.161	-0.034	-0.034	0.000	0.000	0.000
96	A	117	VAL	0	-0.012	0.013	39.881	0.002	0.002	0.000	0.000	0.000
97	A	118	GLU	-1	-0.967	-0.997	40.184	-0.030	-0.030	0.000	0.000	0.000
98	A	119	THR	0	-0.047	-0.034	39.434	0.001	0.001	0.000	0.000	0.000
99	A	120	GLU	-1	-0.932	-0.975	33.028	-0.059	-0.059	0.000	0.000	0.000
100	A	121	GLU	-1	-0.932	-0.966	36.508	-0.051	-0.051	0.000	0.000	0.000
101	A	122	LEU	0	-0.021	-0.013	33.838	-0.001	-0.001	0.000	0.000	0.000
102	A	123	ASP	-1	-0.824	-0.917	38.609	-0.057	-0.057	0.000	0.000	0.000
103	A	124	GLU	-1	-0.894	-0.967	38.745	-0.083	-0.083	0.000	0.000	0.000
104	A	125	ILE	0	-0.046	-0.016	40.758	-0.002	-0.002	0.000	0.000	0.000
105	A	126	LYS	1	0.892	0.946	39.125	0.054	0.054	0.000	0.000	0.000
106	A	127	LEU	0	0.008	-0.011	34.949	-0.003	-0.003	0.000	0.000	0.000
107	A	128	SER	0	-0.046	-0.008	36.928	-0.006	-0.006	0.000	0.000	0.000
108	A	129	ALA	0	0.021	0.013	39.487	-0.002	-0.002	0.000	0.000	0.000
109	A	130	VAL	0	-0.008	-0.004	33.428	-0.001	-0.001	0.000	0.000	0.000
110	A	131	GLY	0	0.014	0.008	34.672	-0.006	-0.006	0.000	0.000	0.000
111	A	132	GLU	-1	-0.929	-0.959	35.756	-0.088	-0.088	0.000	0.000	0.000
112	A	133	ALA	0	0.024	0.009	35.782	-0.002	-0.002	0.000	0.000	0.000
113	A	134	MET	0	-0.050	-0.034	30.856	-0.007	-0.007	0.000	0.000	0.000
114	A	135	ASN	0	-0.039	-0.015	32.796	-0.011	-0.011	0.000	0.000	0.000
115	A	136	GLN	0	0.038	0.018	34.914	-0.005	-0.005	0.000	0.000	0.000
116	A	137	MET	0	-0.042	-0.006	31.691	-0.003	-0.003	0.000	0.000	0.000
117	A	138	MET	0	0.015	-0.006	26.490	-0.002	-0.002	0.000	0.000	0.000
118	A	139	GLY	0	0.040	0.032	30.655	-0.008	-0.008	0.000	0.000	0.000
119	A	140	SER	0	0.010	0.011	33.331	0.002	0.002	0.000	0.000	0.000
120	A	141	ALA	0	-0.004	0.009	28.015	-0.001	-0.001	0.000	0.000	0.000
121	A	142	ALA	0	0.035	0.017	28.568	-0.007	-0.007	0.000	0.000	0.000
122	A	143	THR	0	-0.016	-0.010	29.605	-0.002	-0.002	0.000	0.000	0.000
123	A	144	SER	0	-0.006	-0.002	30.465	0.000	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.013	0.000	23.716	0.000	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.022	-0.024	27.817	-0.006	-0.006	0.000	0.000	0.000
126	A	147	GLU	-1	-0.968	-0.981	29.742	-0.101	-0.101	0.000	0.000	0.000
127	A	148	LEU	0	-0.065	-0.023	25.809	0.003	0.003	0.000	0.000	0.000
128	A	149	LEU	0	-0.003	-0.028	22.961	0.001	0.001	0.000	0.000	0.000
129	A	150	GLY	0	-0.093	-0.022	26.916	0.000	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.059	-0.034	26.107	0.002	0.002	0.000	0.000	0.000
131	A	152	THR	0	-0.014	-0.009	29.541	0.004	0.004	0.000	0.000	0.000
132	A	153	ILE	0	0.016	0.024	25.676	-0.010	-0.010	0.000	0.000	0.000
133	A	154	ASN	0	-0.038	-0.006	29.217	0.012	0.012	0.000	0.000	0.000
134	A	155	ILE	0	0.014	-0.005	28.014	-0.016	-0.016	0.000	0.000	0.000
135	A	156	SER	0	-0.020	0.009	29.106	0.012	0.012	0.000	0.000	0.000
136	A	157	PRO	0	-0.004	-0.017	31.363	-0.001	-0.001	0.000	0.000	0.000
137	A	158	PRO	0	0.032	0.019	30.432	-0.005	-0.005	0.000	0.000	0.000
138	A	159	LYS	1	0.927	0.980	27.677	0.183	0.183	0.000	0.000	0.000
139	A	160	VAL	0	-0.012	-0.012	29.629	-0.010	-0.010	0.000	0.000	0.000
140	A	161	GLU	-1	-0.927	-0.963	27.402	-0.155	-0.155	0.000	0.000	0.000
141	A	162	ILE	0	-0.025	-0.003	29.407	-0.004	-0.004	0.000	0.000	0.000
142	A	163	LEU	0	0.001	-0.002	23.183	0.000	0.000	0.000	0.000	0.000
143	A	164	ASN	0	0.057	0.008	27.228	0.003	0.003	0.000	0.000	0.000
144	A	165	PHE	0	-0.002	0.002	20.541	-0.008	-0.008	0.000	0.000	0.000
145	A	166	ASP	-1	-0.841	-0.918	23.646	-0.069	-0.069	0.000	0.000	0.000
146	A	167	ASP	-1	-0.935	-0.952	26.216	-0.081	-0.081	0.000	0.000	0.000
147	A	168	PRO	0	-0.038	-0.025	23.862	-0.013	-0.013	0.000	0.000	0.000
148	A	169	ASN	0	-0.057	-0.035	23.637	-0.010	-0.010	0.000	0.000	0.000
149	A	170	THR	0	-0.031	0.000	24.676	-0.014	-0.014	0.000	0.000	0.000
150	A	171	GLN	0	-0.017	-0.016	20.681	-0.023	-0.023	0.000	0.000	0.000
151	A	172	PHE	0	0.036	0.021	18.071	0.011	0.011	0.000	0.000	0.000
152	A	173	PRO	0	0.042	0.020	19.987	-0.015	-0.015	0.000	0.000	0.000
153	A	174	PRO	0	0.004	-0.003	18.328	-0.030	-0.030	0.000	0.000	0.000
154	A	175	VAL	0	-0.007	0.006	15.761	-0.010	-0.010	0.000	0.000	0.000
155	A	176	THR	0	0.004	0.006	11.838	-0.023	-0.023	0.000	0.000	0.000
156	A	177	ASP	-1	-0.861	-0.929	14.872	-0.503	-0.503	0.000	0.000	0.000
157	A	178	ASN	0	-0.042	-0.035	11.110	-0.032	-0.032	0.000	0.000	0.000
158	A	179	PRO	0	0.037	0.004	11.671	-0.098	-0.098	0.000	0.000	0.000
159	A	180	GLU	-1	-0.851	-0.940	7.048	-0.556	-0.556	0.000	0.000	0.000
160	A	181	LYS	1	0.851	0.943	6.584	0.367	0.367	0.000	0.000	0.000
161	A	182	ASP	-1	-0.818	-0.925	5.569	-3.340	-3.340	0.000	0.000	0.000
162	A	183	VAL	0	-0.046	-0.019	8.412	0.221	0.221	0.000	0.000	0.000
163	A	184	ALA	0	0.005	0.007	10.722	-0.100	-0.100	0.000	0.000	0.000
164	A	185	VAL	0	0.003	-0.006	13.297	0.060	0.060	0.000	0.000	0.000
165	A	186	VAL	0	-0.025	-0.026	15.440	0.021	0.021	0.000	0.000	0.000
166	A	187	GLU	-1	-0.924	-0.970	18.372	-0.084	-0.084	0.000	0.000	0.000
167	A	188	PHE	0	-0.006	-0.007	20.961	0.002	0.002	0.000	0.000	0.000
168	A	189	GLU	-1	-0.941	-0.985	24.597	-0.046	-0.046	0.000	0.000	0.000
169	A	190	MET	0	-0.018	-0.018	27.398	-0.003	-0.003	0.000	0.000	0.000
170	A	191	GLU	-1	-0.946	-0.976	30.818	-0.039	-0.039	0.000	0.000	0.000
171	A	192	ILE	0	0.038	0.018	34.182	-0.002	-0.002	0.000	0.000	0.000
172	A	193	GLU	-1	-0.861	-0.939	37.241	-0.034	-0.034	0.000	0.000	0.000
173	A	194	GLY	0	-0.042	-0.025	40.645	0.000	0.000	0.000	0.000	0.000
174	A	195	LEU	0	-0.020	0.007	38.211	0.001	0.001	0.000	0.000	0.000
175	A	196	PRO	0	-0.053	-0.025	35.571	0.001	0.001	0.000	0.000	0.000
176	A	197	LYS	1	0.940	0.975	30.996	0.028	0.028	0.000	0.000	0.000
177	A	198	SER	0	-0.030	0.002	30.561	0.000	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.948	0.968	23.715	0.084	0.084	0.000	0.000	0.000
179	A	200	PHE	0	-0.011	0.006	25.164	0.003	0.003	0.000	0.000	0.000
180	A	201	TYR	0	0.017	0.008	19.470	0.007	0.007	0.000	0.000	0.000
181	A	202	GLN	0	0.042	0.034	19.834	0.017	0.017	0.000	0.000	0.000
182	A	203	VAL	0	-0.052	-0.012	15.967	-0.021	-0.021	0.000	0.000	0.000
183	A	204	ILE	0	0.051	0.025	16.447	0.026	0.026	0.000	0.000	0.000
184	A	205	SER	0	0.049	0.022	13.688	-0.077	-0.077	0.000	0.000	0.000
185	A	206	ALA	0	0.043	0.010	10.043	0.066	0.066	0.000	0.000	0.000
186	A	207	ASP	-1	-0.964	-0.984	11.953	-0.843	-0.843	0.000	0.000	0.000
187	A	208	LEU	0	-0.002	-0.003	13.761	0.074	0.074	0.000	0.000	0.000
188	A	209	VAL	0	0.009	0.012	13.637	0.061	0.061	0.000	0.000	0.000
189	A	210	LYS	1	1.017	1.014	11.658	0.815	0.815	0.000	0.000	0.000
190	A	211	LYS	1	0.876	0.959	14.381	0.389	0.389	0.000	0.000	0.000
191	A	212	MET	0	-0.011	-0.018	17.826	0.047	0.047	0.000	0.000	0.000
192	A	213	TYR	0	0.075	0.022	15.721	0.048	0.048	0.000	0.000	0.000
193	A	214	GLU	-1	-0.950	-0.970	17.057	-0.344	-0.344	0.000	0.000	0.000
194	A	215	TYR	0	-0.088	-0.048	19.578	0.038	0.038	0.000	0.000	0.000
195	A	216	PHE	0	0.021	0.007	20.593	0.023	0.023	0.000	0.000	0.000
196	A	217	THR	0	0.000	-0.016	18.860	0.027	0.027	0.000	0.000	0.000
197	A	218	LYS	1	0.911	0.968	21.907	0.166	0.166	0.000	0.000	0.000
198	A	219	LYS	1	0.933	0.959	24.692	0.142	0.142	0.000	0.000	0.000
199	A	220	GLN	0	-0.005	0.017	22.382	0.005	0.005	0.000	0.000	0.000
200	A	221	SER	0	-0.062	-0.029	24.495	0.016	0.016	0.000	0.000	0.000
201	A	222	GLU	-1	-1.022	-0.994	26.987	-0.098	-0.098	0.000	0.000	0.000
202	A	223	ALA	0	-0.026	-0.011	30.337	0.002	0.002	0.000	0.000	0.000

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