FMO DATABASE

FMODB ID: YVK62

Calculation Name: 5H5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5T

Chain ID: A

ChEMBL ID:

UniProt ID: P16328

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	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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1820197.382738
FMO2-HF: Nuclear repulsion	1747591.820348
FMO2-HF: Total energy	-72605.562389
FMO2-MP2: Total energy	-72818.335622

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:72:SER)

Summations of interaction energy for fragment #1(A:72: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.
-1.153	2.719	0.434	-2.12	-2.189	0.002

Interaction energy analysis for fragmet #1(A:72:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.016

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	74	VAL	0	0.040	0.039	3.810	-2.169	1.064	-0.027	-1.719	-1.488	0.003
4	A	75	ALA	0	0.028	0.006	6.254	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	76	SER	0	-0.011	0.012	9.924	0.119	0.119	0.000	0.000	0.000	0.000
6	A	77	SER	0	0.032	-0.004	13.188	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	78	THR	0	0.000	0.009	16.702	0.019	0.019	0.000	0.000	0.000	0.000
8	A	79	THR	0	0.005	0.001	19.933	0.020	0.020	0.000	0.000	0.000	0.000
9	A	80	GLU	-1	-0.867	-0.926	19.944	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	81	ASP	-1	-0.845	-0.900	21.034	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	82	LEU	0	-0.053	-0.016	18.753	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.924	0.957	16.697	0.014	0.014	0.000	0.000	0.000	0.000
13	A	84	VAL	0	0.032	0.015	12.138	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	85	SER	0	-0.014	0.002	10.337	0.010	0.010	0.000	0.000	0.000	0.000
15	A	86	THR	0	0.039	0.010	6.451	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	87	THR	0	-0.028	-0.005	6.346	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	88	ALA	0	0.039	-0.002	2.654	-0.953	-0.389	0.460	-0.441	-0.584	0.000
18	A	89	GLY	0	0.013	-0.001	3.481	-1.638	-1.737	0.002	0.089	0.008	-0.001
19	A	90	ALA	0	0.000	0.023	6.351	0.084	0.084	0.000	0.000	0.000	0.000
20	A	91	ALA	0	0.034	0.034	7.592	-0.460	-0.460	0.000	0.000	0.000	0.000
21	A	92	ALA	0	0.020	0.003	8.840	0.037	0.037	0.000	0.000	0.000	0.000
22	A	93	GLY	0	0.015	0.008	10.253	0.119	0.119	0.000	0.000	0.000	0.000
23	A	94	THR	0	-0.010	0.007	13.800	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	95	TYR	0	-0.034	-0.032	12.621	0.037	0.037	0.000	0.000	0.000	0.000
25	A	96	LYS	1	0.864	0.937	18.068	0.162	0.162	0.000	0.000	0.000	0.000
26	A	97	ILE	0	0.008	-0.010	17.950	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	98	ASN	0	-0.022	-0.004	22.423	0.023	0.023	0.000	0.000	0.000	0.000
28	A	99	VAL	0	0.006	0.005	24.030	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	100	THR	0	-0.006	-0.020	26.637	0.008	0.008	0.000	0.000	0.000	0.000
30	A	101	GLN	0	-0.063	-0.041	29.230	0.009	0.009	0.000	0.000	0.000	0.000
31	A	102	LEU	0	-0.005	0.017	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	103	ALA	0	-0.017	-0.012	27.852	0.003	0.003	0.000	0.000	0.000	0.000
33	A	104	ALA	0	-0.004	-0.008	29.538	0.004	0.004	0.000	0.000	0.000	0.000
34	A	105	ALA	0	0.027	0.010	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	106	GLN	0	-0.004	-0.011	33.900	0.002	0.002	0.000	0.000	0.000	0.000
36	A	107	SER	0	-0.040	-0.022	37.510	0.003	0.003	0.000	0.000	0.000	0.000
37	A	108	LEU	0	0.018	0.009	39.406	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	109	ALA	0	0.024	0.005	42.990	0.002	0.002	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.021	0.003	45.652	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	111	LYS	1	0.878	0.946	49.161	0.008	0.008	0.000	0.000	0.000	0.000
41	A	112	THR	0	-0.012	0.010	51.935	0.000	0.000	0.000	0.000	0.000	0.000
42	A	113	THR	0	-0.049	-0.018	50.865	0.000	0.000	0.000	0.000	0.000	0.000
43	A	114	PHE	0	0.042	0.005	51.964	0.000	0.000	0.000	0.000	0.000	0.000
44	A	115	ALA	0	0.042	0.033	53.637	0.000	0.000	0.000	0.000	0.000	0.000
45	A	116	THR	0	-0.084	-0.066	53.448	0.001	0.001	0.000	0.000	0.000	0.000
46	A	117	THR	0	-0.023	-0.037	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	118	LYS	1	0.879	0.910	49.820	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	119	GLU	-1	-0.849	-0.903	53.500	0.006	0.006	0.000	0.000	0.000	0.000
49	A	120	GLN	0	-0.003	-0.009	54.572	0.000	0.000	0.000	0.000	0.000	0.000
50	A	121	LEU	0	0.028	0.006	51.206	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	122	GLY	0	0.035	0.030	55.198	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	123	ASP	-1	-0.841	-0.916	56.067	0.003	0.003	0.000	0.000	0.000	0.000
53	A	124	THR	0	-0.008	-0.011	59.090	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	SER	0	-0.079	-0.045	60.754	0.001	0.001	0.000	0.000	0.000	0.000
55	A	126	VAL	0	-0.053	-0.016	57.228	0.000	0.000	0.000	0.000	0.000	0.000
56	A	127	THR	0	0.004	-0.002	58.227	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	SER	0	-0.071	-0.053	53.460	0.001	0.001	0.000	0.000	0.000	0.000
58	A	129	ARG	1	0.776	0.908	51.725	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	130	THR	0	0.010	0.009	47.660	0.002	0.002	0.000	0.000	0.000	0.000
60	A	131	ILE	0	0.003	0.004	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.794	0.877	45.532	0.004	0.004	0.000	0.000	0.000	0.000
62	A	133	ILE	0	0.021	0.000	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	134	GLU	-1	-0.847	-0.916	41.347	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	135	GLN	0	0.045	0.010	35.602	0.002	0.002	0.000	0.000	0.000	0.000
65	A	136	PRO	0	-0.003	0.015	36.700	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	GLY	0	0.005	0.007	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	138	ARG	1	0.743	0.868	33.892	0.007	0.007	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.852	0.911	35.946	0.008	0.008	0.000	0.000	0.000	0.000
69	A	140	GLU	-1	-0.894	-0.936	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	141	PRO	0	0.008	-0.006	39.498	0.000	0.000	0.000	0.000	0.000	0.000
71	A	142	LEU	0	0.011	0.023	38.168	0.002	0.002	0.000	0.000	0.000	0.000
72	A	143	GLU	-1	-0.843	-0.923	41.229	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	144	ILE	0	0.018	0.016	40.924	0.001	0.001	0.000	0.000	0.000	0.000
74	A	145	LYS	1	0.846	0.926	44.862	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	146	LEU	0	0.009	0.006	47.861	0.001	0.001	0.000	0.000	0.000	0.000
76	A	147	ASP	-1	-0.814	-0.911	50.251	0.009	0.009	0.000	0.000	0.000	0.000
77	A	148	LYS	1	0.871	0.919	49.714	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	149	GLY	0	-0.005	0.011	53.224	0.001	0.001	0.000	0.000	0.000	0.000
79	A	150	ASP	-1	-0.767	-0.873	52.126	0.012	0.012	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.058	-0.029	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	152	SER	0	0.011	-0.001	51.410	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	MET	0	-0.004	0.002	47.132	0.000	0.000	0.000	0.000	0.000	0.000
83	A	154	GLU	-1	-0.832	-0.885	46.479	0.015	0.015	0.000	0.000	0.000	0.000
84	A	155	ALA	0	0.027	0.037	46.105	0.001	0.001	0.000	0.000	0.000	0.000
85	A	156	ILE	0	-0.013	-0.014	45.975	0.000	0.000	0.000	0.000	0.000	0.000
86	A	157	ARG	1	0.796	0.859	41.729	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	158	ASP	-1	-0.802	-0.875	41.982	0.018	0.018	0.000	0.000	0.000	0.000
88	A	159	ALA	0	0.022	0.022	41.973	0.001	0.001	0.000	0.000	0.000	0.000
89	A	160	ILE	0	-0.048	-0.040	39.728	0.000	0.000	0.000	0.000	0.000	0.000
90	A	161	ASN	0	-0.012	-0.016	37.892	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	162	ASP	-1	-0.912	-0.943	37.260	0.022	0.022	0.000	0.000	0.000	0.000
92	A	163	ALA	0	-0.104	-0.051	38.188	0.001	0.001	0.000	0.000	0.000	0.000
93	A	164	ASP	-1	-0.948	-0.958	32.264	0.021	0.021	0.000	0.000	0.000	0.000
94	A	165	SER	0	0.008	0.009	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	166	GLY	0	-0.014	-0.003	32.272	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	167	ILE	0	-0.041	-0.028	33.083	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	168	ALA	0	0.021	0.031	34.742	0.003	0.003	0.000	0.000	0.000	0.000
98	A	169	ALA	0	0.003	0.001	36.782	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	170	SER	0	-0.042	-0.028	38.767	0.002	0.002	0.000	0.000	0.000	0.000
100	A	171	ILE	0	0.002	-0.007	40.864	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	172	VAL	0	0.020	0.018	42.067	0.001	0.001	0.000	0.000	0.000	0.000
102	A	173	LYS	1	0.808	0.897	44.547	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	174	VAL	0	-0.008	-0.007	46.763	0.000	0.000	0.000	0.000	0.000	0.000
104	A	175	LYS	1	0.802	0.883	48.541	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.829	-0.911	51.113	0.011	0.011	0.000	0.000	0.000	0.000
106	A	177	ASN	0	-0.051	-0.024	53.562	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	GLU	-1	-0.776	-0.859	52.495	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	PHE	0	-0.043	-0.027	48.124	0.001	0.001	0.000	0.000	0.000	0.000
109	A	180	GLN	0	0.018	0.000	47.027	0.000	0.000	0.000	0.000	0.000	0.000
110	A	181	LEU	0	-0.010	-0.009	44.457	0.001	0.001	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.007	-0.006	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	183	LEU	0	0.017	0.011	40.565	0.002	0.002	0.000	0.000	0.000	0.000
113	A	184	THR	0	-0.002	0.003	34.986	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	185	ALA	0	0.017	0.033	35.267	0.002	0.002	0.000	0.000	0.000	0.000
115	A	186	ASN	0	0.044	0.011	29.758	0.002	0.002	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.055	-0.059	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	188	GLY	0	0.046	0.031	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	189	THR	0	-0.015	-0.026	31.715	0.003	0.003	0.000	0.000	0.000	0.000
119	A	190	ASP	-1	-0.874	-0.943	31.576	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.071	-0.036	30.885	0.006	0.006	0.000	0.000	0.000	0.000
121	A	192	THR	0	0.003	0.005	35.131	0.003	0.003	0.000	0.000	0.000	0.000
122	A	193	MET	0	-0.029	-0.013	38.503	0.001	0.001	0.000	0.000	0.000	0.000
123	A	194	LYS	1	0.809	0.916	41.061	0.011	0.011	0.000	0.000	0.000	0.000
124	A	195	ILE	0	0.014	0.014	42.963	0.001	0.001	0.000	0.000	0.000	0.000
125	A	196	THR	0	0.019	0.013	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	197	VAL	0	-0.025	-0.018	48.782	0.001	0.001	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.862	-0.912	50.521	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	199	GLY	0	0.028	-0.006	53.182	0.001	0.001	0.000	0.000	0.000	0.000
129	A	200	ASP	-1	-0.736	-0.864	54.843	0.003	0.003	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.042	0.014	55.615	0.000	0.000	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.848	0.929	57.324	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	203	LEU	0	0.025	0.009	50.705	0.000	0.000	0.000	0.000	0.000	0.000
133	A	204	ASN	0	0.017	0.011	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	205	ASP	-1	-0.918	-0.967	53.078	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.072	-0.021	51.243	0.000	0.000	0.000	0.000	0.000	0.000
136	A	207	LEU	0	-0.019	-0.047	47.609	0.000	0.000	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.014	0.014	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	209	TYR	0	-0.024	-0.021	44.249	0.000	0.000	0.000	0.000	0.000	0.000
139	A	210	ASP	-1	-0.721	-0.837	46.869	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	211	SER	0	0.037	-0.012	42.504	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	212	THR	0	-0.119	-0.061	44.541	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	213	THR	0	-0.069	-0.064	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	214	ASN	0	-0.056	-0.019	44.334	0.001	0.001	0.000	0.000	0.000	0.000
144	A	215	THR	0	-0.039	-0.004	47.496	0.001	0.001	0.000	0.000	0.000	0.000
145	A	216	GLY	0	0.052	0.023	49.414	0.000	0.000	0.000	0.000	0.000	0.000
146	A	217	ASN	0	-0.045	-0.022	51.094	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	218	MET	0	-0.023	0.022	45.019	0.001	0.001	0.000	0.000	0.000	0.000
148	A	219	GLN	0	-0.036	-0.034	47.102	0.000	0.000	0.000	0.000	0.000	0.000
149	A	220	GLU	-1	-0.826	-0.912	41.733	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.059	-0.030	42.363	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	VAL	0	-0.038	-0.016	36.363	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	LYS	1	0.914	0.958	38.352	0.036	0.036	0.000	0.000	0.000	0.000
153	A	224	ALA	0	-0.022	-0.004	35.452	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.857	-0.928	33.102	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	226	ASN	0	0.016	0.019	29.908	0.004	0.004	0.000	0.000	0.000	0.000
156	A	227	ALA	0	-0.001	0.008	25.763	0.000	0.000	0.000	0.000	0.000	0.000
157	A	228	LYS	1	0.842	0.905	27.814	0.066	0.066	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.014	-0.012	21.390	0.004	0.004	0.000	0.000	0.000	0.000
159	A	230	ASN	0	-0.035	-0.012	25.223	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	231	VAL	0	0.028	0.005	18.600	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	232	ASN	0	-0.062	-0.042	18.676	0.011	0.011	0.000	0.000	0.000	0.000
162	A	233	GLY	0	0.037	0.016	22.653	0.000	0.000	0.000	0.000	0.000	0.000
163	A	234	ILE	0	-0.042	-0.008	22.081	0.012	0.012	0.000	0.000	0.000	0.000
164	A	235	ASP	-1	-0.849	-0.909	24.699	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	236	ILE	0	-0.064	-0.036	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	237	GLU	-1	-0.782	-0.887	25.345	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.818	0.900	20.290	0.138	0.138	0.000	0.000	0.000	0.000
168	A	239	GLN	0	0.072	0.043	26.036	0.007	0.007	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.041	0.030	23.400	0.009	0.009	0.000	0.000	0.000	0.000
170	A	241	ASN	0	0.046	0.018	24.091	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	242	THR	0	-0.002	0.023	18.434	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	VAL	0	-0.007	-0.007	19.203	0.003	0.003	0.000	0.000	0.000	0.000
173	A	244	THR	0	0.030	-0.005	16.115	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	245	ASP	-1	-0.837	-0.911	15.894	-0.174	-0.174	0.000	0.000	0.000	0.000
175	A	246	ALA	0	-0.037	0.012	16.753	0.014	0.014	0.000	0.000	0.000	0.000
176	A	247	PRO	0	0.026	0.009	13.813	0.009	0.009	0.000	0.000	0.000	0.000
177	A	248	GLN	0	0.017	-0.026	14.019	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	249	GLY	0	-0.047	-0.012	10.244	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	250	ILE	0	0.011	0.005	9.646	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	251	THR	0	-0.026	-0.004	12.109	0.076	0.076	0.000	0.000	0.000	0.000
181	A	252	LEU	0	-0.007	-0.005	14.339	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	253	THR	0	-0.012	-0.012	17.090	0.024	0.024	0.000	0.000	0.000	0.000
183	A	254	LEU	0	-0.043	-0.027	19.700	0.000	0.000	0.000	0.000	0.000	0.000
184	A	255	THR	0	-0.031	-0.035	22.474	0.013	0.013	0.000	0.000	0.000	0.000
185	A	256	LYS	1	0.880	0.924	25.054	0.044	0.044	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.947	0.982	26.376	0.045	0.045	0.000	0.000	0.000	0.000
187	A	258	VAL	0	-0.019	-0.003	23.441	0.005	0.005	0.000	0.000	0.000	0.000
188	A	259	THR	0	0.026	0.000	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	260	ASP	-1	-0.828	-0.916	25.596	-0.119	-0.119	0.000	0.000	0.000	0.000
190	A	261	ALA	0	0.005	0.026	21.370	0.004	0.004	0.000	0.000	0.000	0.000
191	A	262	THR	0	-0.018	-0.021	18.145	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	263	VAL	0	0.002	0.011	13.996	0.016	0.016	0.000	0.000	0.000	0.000
193	A	264	THR	0	0.010	-0.007	13.128	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.021	0.006	8.463	0.017	0.017	0.000	0.000	0.000	0.000
195	A	266	THR	0	0.005	-0.001	7.883	0.068	0.068	0.000	0.000	0.000	0.000
196	A	267	LYS	1	0.846	0.907	4.247	4.015	4.189	-0.001	-0.049	-0.125	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:SER)