FMO DATABASE

FMODB ID: 7615K

Calculation Name: 1H99-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H99

Chain ID: A

ChEMBL ID:

UniProt ID: P39805

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2644945.275272
FMO2-HF: Nuclear repulsion	2553336.067324
FMO2-HF: Total energy	-91609.207949
FMO2-MP2: Total energy	-91876.679237

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:54:GLY)

Summations of interaction energy for fragment #1(A:54: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.
-0.079	1.953	1.293	-1.585	-1.74	-0.002

Interaction energy analysis for fragmet #1(A:54:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.024

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	56	MET	0	0.004	-0.012	3.528	-0.970	0.405	0.001	-0.675	-0.701	0.001
4	A	57	GLU	-1	-0.747	-0.831	2.471	-0.387	0.169	1.292	-0.884	-0.964	-0.003
5	A	58	LYS	1	0.962	0.982	4.349	1.459	1.560	0.000	-0.026	-0.075	0.000
6	A	59	PHE	0	-0.035	-0.019	6.986	0.237	0.237	0.000	0.000	0.000	0.000
7	A	60	LYS	1	0.777	0.880	6.538	0.581	0.581	0.000	0.000	0.000	0.000
8	A	61	THR	0	-0.044	-0.041	6.772	0.067	0.067	0.000	0.000	0.000	0.000
9	A	62	LEU	0	0.006	0.016	8.763	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	63	LEU	0	-0.068	-0.034	5.049	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	64	TYR	0	-0.049	-0.060	8.341	0.014	0.014	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.903	-0.947	11.419	-0.406	-0.406	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.046	-0.022	12.958	0.043	0.043	0.000	0.000	0.000	0.000
14	A	67	PRO	0	0.036	0.017	15.836	0.024	0.024	0.000	0.000	0.000	0.000
15	A	68	ILE	0	0.035	0.008	19.599	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	69	GLU	-1	-0.869	-0.938	21.362	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	70	CYS	0	-0.059	-0.014	20.016	0.011	0.011	0.000	0.000	0.000	0.000
18	A	71	MET	0	-0.015	-0.003	16.221	0.007	0.007	0.000	0.000	0.000	0.000
19	A	72	GLU	-1	-0.869	-0.923	21.130	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	73	VAL	0	0.017	0.001	24.870	0.008	0.008	0.000	0.000	0.000	0.000
21	A	74	SER	0	-0.038	-0.005	21.151	0.011	0.011	0.000	0.000	0.000	0.000
22	A	75	GLU	-1	-0.869	-0.937	24.011	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	76	GLU	-1	-0.905	-0.953	25.624	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	77	ILE	0	0.027	-0.003	26.360	0.008	0.008	0.000	0.000	0.000	0.000
25	A	78	ILE	0	-0.046	-0.011	23.449	0.007	0.007	0.000	0.000	0.000	0.000
26	A	79	SER	0	-0.042	-0.008	27.759	0.008	0.008	0.000	0.000	0.000	0.000
27	A	80	TYR	0	-0.019	-0.031	30.364	0.006	0.006	0.000	0.000	0.000	0.000
28	A	81	ALA	0	0.005	-0.010	29.626	0.004	0.004	0.000	0.000	0.000	0.000
29	A	82	LYS	1	0.863	0.926	25.610	0.106	0.106	0.000	0.000	0.000	0.000
30	A	83	LEU	0	-0.043	-0.008	31.982	0.005	0.005	0.000	0.000	0.000	0.000
31	A	84	GLN	0	-0.044	-0.028	35.216	0.005	0.005	0.000	0.000	0.000	0.000
32	A	85	LEU	0	-0.022	-0.009	31.929	0.002	0.002	0.000	0.000	0.000	0.000
33	A	86	GLY	0	-0.012	0.008	35.684	0.003	0.003	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.828	0.919	33.314	0.069	0.069	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.840	0.926	25.020	0.084	0.084	0.000	0.000	0.000	0.000
36	A	89	LEU	0	0.009	0.008	26.637	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	90	ASN	0	-0.018	-0.027	21.763	0.001	0.001	0.000	0.000	0.000	0.000
38	A	91	ASP	-1	-0.766	-0.888	21.683	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	92	SER	0	0.011	0.001	18.468	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	93	ILE	0	-0.026	-0.010	19.218	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	94	TYR	0	0.028	-0.002	19.835	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	95	VAL	0	-0.001	0.018	14.158	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	96	SER	0	-0.026	-0.013	17.227	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	97	LEU	0	0.027	0.005	19.118	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	98	THR	0	0.000	-0.013	17.502	0.011	0.011	0.000	0.000	0.000	0.000
46	A	99	ASP	-1	-0.829	-0.903	15.510	-0.382	-0.382	0.000	0.000	0.000	0.000
47	A	100	HIS	0	-0.029	-0.014	17.930	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	101	ILE	0	0.002	-0.008	21.280	0.012	0.012	0.000	0.000	0.000	0.000
49	A	102	ASN	0	0.044	0.017	18.038	0.024	0.024	0.000	0.000	0.000	0.000
50	A	103	PHE	0	-0.042	-0.038	15.340	0.017	0.017	0.000	0.000	0.000	0.000
51	A	104	ALA	0	-0.001	-0.002	21.228	0.013	0.013	0.000	0.000	0.000	0.000
52	A	105	ILE	0	0.002	0.008	23.992	0.013	0.013	0.000	0.000	0.000	0.000
53	A	106	GLN	0	-0.030	-0.019	19.152	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	107	ARG	1	0.803	0.906	22.337	0.183	0.183	0.000	0.000	0.000	0.000
55	A	108	ASN	0	0.004	-0.013	26.100	0.009	0.009	0.000	0.000	0.000	0.000
56	A	109	GLN	0	0.022	0.009	26.783	0.013	0.013	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.858	0.942	23.590	0.172	0.172	0.000	0.000	0.000	0.000
58	A	111	GLY	0	0.018	0.016	28.944	0.003	0.003	0.000	0.000	0.000	0.000
59	A	112	LEU	0	-0.083	-0.037	26.054	0.002	0.002	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.843	-0.923	29.341	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	114	ILE	0	-0.046	-0.015	27.439	0.006	0.006	0.000	0.000	0.000	0.000
62	A	115	LYS	1	0.826	0.898	30.829	0.095	0.095	0.000	0.000	0.000	0.000
63	A	116	ASN	0	-0.029	-0.013	31.294	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	117	ALA	0	-0.010	-0.015	32.869	0.005	0.005	0.000	0.000	0.000	0.000
65	A	118	LEU	0	0.062	0.043	32.055	0.004	0.004	0.000	0.000	0.000	0.000
66	A	119	LEU	0	-0.008	0.018	34.478	0.001	0.001	0.000	0.000	0.000	0.000
67	A	120	TRP	0	0.042	0.001	36.025	0.002	0.002	0.000	0.000	0.000	0.000
68	A	121	GLU	-1	-0.867	-0.939	36.968	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	122	THR	0	-0.027	-0.029	33.163	0.000	0.000	0.000	0.000	0.000	0.000
70	A	123	LYS	1	0.788	0.896	36.028	0.071	0.071	0.000	0.000	0.000	0.000
71	A	124	ARG	1	0.910	0.972	38.874	0.052	0.052	0.000	0.000	0.000	0.000
72	A	125	LEU	0	-0.032	-0.009	37.683	0.004	0.004	0.000	0.000	0.000	0.000
73	A	126	TYR	0	0.029	0.014	34.058	0.000	0.000	0.000	0.000	0.000	0.000
74	A	127	LYS	1	0.860	0.921	36.111	0.054	0.054	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.836	-0.906	37.455	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	129	GLU	-1	-0.759	-0.860	31.942	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	130	PHE	0	-0.012	-0.021	33.018	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	131	ALA	0	-0.033	-0.005	35.085	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.036	0.022	31.138	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	133	GLY	0	0.010	0.004	31.226	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.824	0.881	32.255	0.071	0.071	0.000	0.000	0.000	0.000
82	A	135	GLU	-1	-0.830	-0.895	34.289	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.029	0.011	29.305	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	137	LEU	0	-0.066	-0.031	30.719	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	138	VAL	0	-0.024	0.001	32.497	0.000	0.000	0.000	0.000	0.000	0.000
86	A	139	MET	0	-0.004	0.009	30.542	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	140	VAL	0	0.015	0.006	27.578	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	141	LYS	1	0.835	0.947	30.075	0.078	0.078	0.000	0.000	0.000	0.000
89	A	142	ASN	0	-0.032	-0.032	33.392	0.004	0.004	0.000	0.000	0.000	0.000
90	A	143	LYS	1	0.793	0.907	27.461	0.108	0.108	0.000	0.000	0.000	0.000
91	A	144	THR	0	0.012	-0.006	27.047	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	145	GLY	0	-0.025	-0.001	30.304	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	VAL	0	-0.015	-0.022	28.999	0.005	0.005	0.000	0.000	0.000	0.000
94	A	147	SER	0	-0.022	-0.014	32.025	0.004	0.004	0.000	0.000	0.000	0.000
95	A	148	LEU	0	0.040	0.029	27.808	0.002	0.002	0.000	0.000	0.000	0.000
96	A	149	PRO	0	0.024	0.023	31.187	0.006	0.006	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.779	-0.882	32.896	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	151	ASP	-1	-0.772	-0.896	32.326	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	152	GLU	-1	-0.739	-0.859	27.084	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	153	ALA	0	0.003	0.020	29.337	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	154	GLY	0	0.013	0.000	31.509	0.001	0.001	0.000	0.000	0.000	0.000
102	A	155	PHE	0	-0.002	-0.010	26.375	0.000	0.000	0.000	0.000	0.000	0.000
103	A	156	ILE	0	-0.005	0.005	26.596	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	157	ALA	0	0.028	0.018	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	158	LEU	0	0.007	-0.006	27.662	0.001	0.001	0.000	0.000	0.000	0.000
106	A	159	HIS	0	-0.029	-0.015	22.062	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	160	ILE	0	0.006	0.000	25.470	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	161	VAL	0	0.017	0.008	27.880	0.004	0.004	0.000	0.000	0.000	0.000
109	A	162	ASN	0	0.001	-0.011	24.419	0.010	0.010	0.000	0.000	0.000	0.000
110	A	163	ALA	0	-0.058	-0.018	24.693	0.001	0.001	0.000	0.000	0.000	0.000
111	A	164	GLH	0	-0.020	-0.054	25.840	0.007	0.007	0.000	0.000	0.000	0.000
112	A	165	LEU	0	-0.018	-0.001	26.511	0.007	0.007	0.000	0.000	0.000	0.000
113	A	166	ASN	0	-0.089	-0.032	24.874	0.004	0.004	0.000	0.000	0.000	0.000
114	A	167	GLU	-1	-0.834	-0.908	29.101	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	168	GLU	-1	-0.919	-0.954	32.808	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	169	MET	0	-0.020	-0.016	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	170	PRO	0	0.046	0.013	37.126	0.001	0.001	0.000	0.000	0.000	0.000
118	A	171	ASN	0	0.003	0.000	40.792	0.004	0.004	0.000	0.000	0.000	0.000
119	A	172	ILE	0	0.033	0.017	36.449	0.001	0.001	0.000	0.000	0.000	0.000
120	A	173	ILE	0	0.026	0.031	38.175	0.001	0.001	0.000	0.000	0.000	0.000
121	A	174	ASN	0	-0.018	-0.005	41.040	0.003	0.003	0.000	0.000	0.000	0.000
122	A	175	ILE	0	-0.021	-0.013	41.655	0.002	0.002	0.000	0.000	0.000	0.000
123	A	176	THR	0	-0.013	-0.028	39.266	0.002	0.002	0.000	0.000	0.000	0.000
124	A	177	LYS	1	0.896	0.942	42.699	0.033	0.033	0.000	0.000	0.000	0.000
125	A	178	VAL	0	0.017	0.015	45.480	0.002	0.002	0.000	0.000	0.000	0.000
126	A	179	MET	0	-0.051	-0.019	42.181	0.000	0.000	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.890	-0.950	42.134	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	181	GLU	-1	-0.745	-0.798	46.661	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	182	ILE	0	-0.003	-0.009	50.144	0.002	0.002	0.000	0.000	0.000	0.000
130	A	183	LEU	0	0.007	0.005	45.508	0.002	0.002	0.000	0.000	0.000	0.000
131	A	184	SER	0	-0.013	-0.019	49.390	0.002	0.002	0.000	0.000	0.000	0.000
132	A	185	ILE	0	-0.044	-0.019	51.530	0.002	0.002	0.000	0.000	0.000	0.000
133	A	186	VAL	0	0.031	-0.001	52.898	0.002	0.002	0.000	0.000	0.000	0.000
134	A	187	LYS	1	0.824	0.908	48.380	0.028	0.028	0.000	0.000	0.000	0.000
135	A	188	TYR	0	0.024	-0.003	53.671	0.002	0.002	0.000	0.000	0.000	0.000
136	A	189	HIS	0	-0.011	-0.001	56.471	0.001	0.001	0.000	0.000	0.000	0.000
137	A	190	PHE	0	-0.001	-0.014	56.738	0.001	0.001	0.000	0.000	0.000	0.000
138	A	191	LYS	1	0.784	0.911	56.756	0.018	0.018	0.000	0.000	0.000	0.000
139	A	192	ILE	0	0.001	0.014	53.127	0.001	0.001	0.000	0.000	0.000	0.000
140	A	193	GLU	-1	-0.784	-0.883	48.430	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	194	PHE	0	0.002	-0.006	46.998	0.001	0.001	0.000	0.000	0.000	0.000
142	A	195	ASN	0	-0.011	-0.008	46.342	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	196	GLU	-1	-0.830	-0.909	42.461	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	197	GLU	-1	-0.885	-0.942	39.964	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	198	SER	0	-0.070	-0.016	42.595	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	199	LEU	0	0.037	-0.001	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	200	HIS	0	-0.009	-0.003	45.772	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	201	TYR	0	-0.020	-0.030	43.465	0.001	0.001	0.000	0.000	0.000	0.000
149	A	202	TYR	0	0.039	0.025	40.119	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	ARG	1	0.831	0.899	43.957	0.036	0.036	0.000	0.000	0.000	0.000
151	A	204	PHE	0	0.010	0.003	46.726	0.000	0.000	0.000	0.000	0.000	0.000
152	A	205	VAL	0	0.062	0.028	42.167	0.000	0.000	0.000	0.000	0.000	0.000
153	A	206	THR	0	-0.046	-0.038	43.119	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	207	ASP	-1	-0.793	-0.834	44.551	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	208	LEU	0	-0.026	-0.007	46.915	0.000	0.000	0.000	0.000	0.000	0.000
156	A	209	LYS	1	0.978	0.985	40.317	0.055	0.055	0.000	0.000	0.000	0.000
157	A	210	PHE	0	-0.074	-0.033	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	211	PHE	0	0.026	0.004	47.042	0.000	0.000	0.000	0.000	0.000	0.000
159	A	212	ALA	0	0.029	0.025	46.160	0.001	0.001	0.000	0.000	0.000	0.000
160	A	213	GLN	0	0.025	0.001	42.439	0.002	0.002	0.000	0.000	0.000	0.000
161	A	214	ARG	1	0.701	0.805	46.275	0.032	0.032	0.000	0.000	0.000	0.000
162	A	215	LEU	0	-0.025	-0.001	49.822	0.001	0.001	0.000	0.000	0.000	0.000
163	A	216	PHE	0	0.041	0.006	46.461	0.001	0.001	0.000	0.000	0.000	0.000
164	A	217	ASN	0	-0.099	-0.047	44.958	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	218	GLY	0	0.048	0.029	48.666	0.000	0.000	0.000	0.000	0.000	0.000
166	A	219	THR	0	-0.070	-0.020	50.952	0.001	0.001	0.000	0.000	0.000	0.000
167	A	220	HIS	0	-0.032	-0.022	53.140	0.001	0.001	0.000	0.000	0.000	0.000
168	A	221	MET	0	-0.003	-0.010	55.165	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	222	GLU	-1	-0.904	-0.956	58.231	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	223	SER	0	-0.058	-0.005	60.995	0.001	0.001	0.000	0.000	0.000	0.000
171	A	224	GLU	-1	-0.983	-0.996	59.216	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	225	ASP	-1	-0.840	-0.948	63.148	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	226	ASP	-1	-0.781	-0.857	64.132	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	227	PHE	0	0.029	0.024	64.785	0.000	0.000	0.000	0.000	0.000	0.000
175	A	228	LEU	0	-0.005	0.006	60.729	0.000	0.000	0.000	0.000	0.000	0.000
176	A	229	LEU	0	-0.025	0.004	61.356	0.000	0.000	0.000	0.000	0.000	0.000
177	A	230	ASP	-1	-0.835	-0.922	64.069	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	231	THR	0	-0.072	-0.038	65.668	0.001	0.001	0.000	0.000	0.000	0.000
179	A	232	VAL	0	-0.069	-0.040	61.183	0.000	0.000	0.000	0.000	0.000	0.000
180	A	233	LYS	1	0.760	0.867	64.612	0.021	0.021	0.000	0.000	0.000	0.000
181	A	234	GLU	-1	-0.878	-0.935	66.549	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	235	LYS	1	0.895	0.940	65.554	0.020	0.020	0.000	0.000	0.000	0.000
183	A	236	TYR	0	0.038	0.021	60.125	0.000	0.000	0.000	0.000	0.000	0.000
184	A	237	HIS	0	0.029	0.024	63.311	0.000	0.000	0.000	0.000	0.000	0.000
185	A	238	ARG	1	0.859	0.912	63.336	0.017	0.017	0.000	0.000	0.000	0.000
186	A	239	ALA	0	0.034	0.023	59.124	0.000	0.000	0.000	0.000	0.000	0.000
187	A	240	TYR	0	0.076	0.025	60.412	0.000	0.000	0.000	0.000	0.000	0.000
188	A	241	GLU	-1	-0.910	-0.962	62.605	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	242	CYS	0	-0.035	0.013	57.559	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	THR	0	0.013	-0.014	58.591	0.000	0.000	0.000	0.000	0.000	0.000
191	A	244	LYS	1	0.948	0.997	59.645	0.019	0.019	0.000	0.000	0.000	0.000
192	A	245	LYS	1	0.812	0.924	58.566	0.021	0.021	0.000	0.000	0.000	0.000
193	A	246	ILE	0	0.012	0.011	54.898	0.000	0.000	0.000	0.000	0.000	0.000
194	A	247	GLN	0	0.043	0.019	57.622	0.000	0.000	0.000	0.000	0.000	0.000
195	A	248	THR	0	-0.053	-0.038	59.674	0.000	0.000	0.000	0.000	0.000	0.000
196	A	249	TYR	0	-0.084	-0.069	52.627	0.001	0.001	0.000	0.000	0.000	0.000
197	A	250	ILE	0	0.017	0.006	52.980	0.000	0.000	0.000	0.000	0.000	0.000
198	A	251	GLU	-1	-0.799	-0.872	56.600	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	252	ARG	1	0.857	0.910	59.702	0.019	0.019	0.000	0.000	0.000	0.000
200	A	253	GLU	-1	-0.960	-0.963	54.739	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	254	TYR	0	-0.069	-0.068	50.661	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	255	GLU	-1	-0.951	-0.960	55.621	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	256	HIS	0	-0.017	0.005	53.567	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	LYS	1	0.815	0.883	57.181	0.023	0.023	0.000	0.000	0.000	0.000
205	A	258	LEU	0	-0.005	-0.005	54.607	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	259	THR	0	0.045	0.019	56.979	0.001	0.001	0.000	0.000	0.000	0.000
207	A	260	SER	0	0.018	-0.031	58.940	0.000	0.000	0.000	0.000	0.000	0.000
208	A	261	ASP	-1	-0.826	-0.899	56.157	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	262	GLU	-1	-0.779	-0.847	53.378	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	263	LEU	0	0.006	0.004	55.633	0.000	0.000	0.000	0.000	0.000	0.000
211	A	264	LEU	0	0.006	0.020	58.443	0.001	0.001	0.000	0.000	0.000	0.000
212	A	265	TYR	0	-0.054	-0.058	53.130	0.000	0.000	0.000	0.000	0.000	0.000
213	A	266	LEU	0	0.015	0.029	53.251	0.000	0.000	0.000	0.000	0.000	0.000
214	A	267	THR	0	-0.001	-0.017	54.933	0.001	0.001	0.000	0.000	0.000	0.000
215	A	268	ILE	0	-0.047	-0.024	54.885	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	ASH	0	-0.046	-0.080	51.007	0.000	0.000	0.000	0.000	0.000	0.000
217	A	270	ILE	0	0.014	0.015	53.375	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.853	-0.922	55.305	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	272	ARG	1	0.773	0.889	53.079	0.028	0.028	0.000	0.000	0.000	0.000
220	A	273	VAL	0	-0.015	-0.002	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	274	VAL	0	-0.032	-0.006	52.694	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	LYS	1	0.835	0.923	55.318	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:GLY)