FMO DATABASE

FMODB ID: 981K2

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	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	-2639156.249454
FMO2-HF: Nuclear repulsion	2547548.788285
FMO2-HF: Total energy	-91607.461168
FMO2-MP2: Total energy	-91875.019289

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.
-0.217	2.667	0.388	-1.283	-1.988	0.001

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 : 0.068 / q_NPA : 0.021

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	-0.026	-0.035	3.151	-0.015	1.443	0.031	-0.697	-0.792	0.002
4	A	57	GLU	-1	-0.853	-0.918	2.691	-3.104	-1.809	0.358	-0.568	-1.084	-0.001
5	A	58	LYS	1	0.972	0.982	4.560	2.158	2.289	-0.001	-0.018	-0.112	0.000
6	A	59	PHE	0	-0.062	-0.023	7.101	0.413	0.413	0.000	0.000	0.000	0.000
7	A	60	LYS	1	0.905	0.957	6.491	1.260	1.260	0.000	0.000	0.000	0.000
8	A	61	THR	0	-0.036	-0.006	6.833	0.157	0.157	0.000	0.000	0.000	0.000
9	A	62	LEU	0	0.013	0.018	8.781	-0.155	-0.155	0.000	0.000	0.000	0.000
10	A	63	LEU	0	-0.045	-0.030	5.006	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	64	TYR	0	-0.063	-0.063	8.180	0.176	0.176	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.906	-0.940	10.837	-0.233	-0.233	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.030	-0.021	12.697	0.032	0.032	0.000	0.000	0.000	0.000
14	A	67	PRO	0	0.016	0.007	15.445	0.028	0.028	0.000	0.000	0.000	0.000
15	A	68	ILE	0	0.064	0.024	19.136	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	69	GLU	-1	-0.878	-0.946	21.024	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	70	CYS	0	-0.051	-0.014	19.713	0.001	0.001	0.000	0.000	0.000	0.000
18	A	71	MET	0	-0.017	-0.011	15.889	0.000	0.000	0.000	0.000	0.000	0.000
19	A	72	GLU	-1	-0.858	-0.928	21.236	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	73	VAL	0	0.030	0.005	24.881	0.006	0.006	0.000	0.000	0.000	0.000
21	A	74	SER	0	-0.052	-0.009	21.507	0.009	0.009	0.000	0.000	0.000	0.000
22	A	75	GLU	-1	-0.938	-0.984	24.258	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	76	GLU	-1	-0.928	-0.968	25.709	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	77	ILE	0	0.012	-0.008	26.573	0.008	0.008	0.000	0.000	0.000	0.000
25	A	78	ILE	0	-0.045	-0.015	23.745	0.007	0.007	0.000	0.000	0.000	0.000
26	A	79	SER	0	-0.049	-0.011	28.135	0.007	0.007	0.000	0.000	0.000	0.000
27	A	80	TYR	0	0.043	0.018	30.644	0.007	0.007	0.000	0.000	0.000	0.000
28	A	81	ALA	0	0.021	-0.006	30.231	0.006	0.006	0.000	0.000	0.000	0.000
29	A	82	LYS	1	0.894	0.943	26.606	0.173	0.173	0.000	0.000	0.000	0.000
30	A	83	LEU	0	-0.046	-0.001	32.719	0.006	0.006	0.000	0.000	0.000	0.000
31	A	84	GLN	0	-0.047	-0.029	35.710	0.007	0.007	0.000	0.000	0.000	0.000
32	A	85	LEU	0	-0.026	-0.016	32.377	0.003	0.003	0.000	0.000	0.000	0.000
33	A	86	GLY	0	-0.003	0.014	35.879	0.003	0.003	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.912	0.966	33.480	0.121	0.121	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.973	0.986	26.377	0.159	0.159	0.000	0.000	0.000	0.000
36	A	89	LEU	0	-0.004	-0.005	26.962	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	90	ASN	0	-0.017	-0.010	21.590	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	91	ASP	-1	-0.815	-0.915	20.728	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	92	SER	0	-0.089	-0.044	18.696	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	93	ILE	0	-0.005	0.001	19.590	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	94	TYR	0	0.083	0.036	20.143	0.008	0.008	0.000	0.000	0.000	0.000
42	A	95	VAL	0	-0.010	0.006	14.537	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	96	SER	0	0.016	0.000	17.487	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	97	LEU	0	0.041	0.013	19.305	0.010	0.010	0.000	0.000	0.000	0.000
45	A	98	THR	0	-0.010	-0.006	17.328	0.027	0.027	0.000	0.000	0.000	0.000
46	A	99	ASP	-1	-0.843	-0.914	15.456	-0.440	-0.440	0.000	0.000	0.000	0.000
47	A	100	HIS	0	-0.029	-0.028	17.788	0.008	0.008	0.000	0.000	0.000	0.000
48	A	101	ILE	0	0.007	-0.008	21.126	0.023	0.023	0.000	0.000	0.000	0.000
49	A	102	ASN	0	0.034	0.026	16.943	0.048	0.048	0.000	0.000	0.000	0.000
50	A	103	PHE	0	-0.014	-0.023	15.239	0.037	0.037	0.000	0.000	0.000	0.000
51	A	104	ALA	0	-0.022	-0.008	20.929	0.021	0.021	0.000	0.000	0.000	0.000
52	A	105	ILE	0	0.022	0.011	23.906	0.019	0.019	0.000	0.000	0.000	0.000
53	A	106	GLN	0	-0.028	-0.016	18.582	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	107	ARG	1	0.788	0.893	22.124	0.206	0.206	0.000	0.000	0.000	0.000
55	A	108	ASN	0	0.036	0.021	25.601	0.014	0.014	0.000	0.000	0.000	0.000
56	A	109	GLN	0	0.037	0.017	26.113	0.011	0.011	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.851	0.942	22.865	0.142	0.142	0.000	0.000	0.000	0.000
58	A	111	GLY	0	0.005	0.006	27.971	0.006	0.006	0.000	0.000	0.000	0.000
59	A	112	LEU	0	-0.091	-0.036	25.952	0.001	0.001	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.893	-0.946	29.349	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	114	ILE	0	-0.081	-0.042	27.140	0.002	0.002	0.000	0.000	0.000	0.000
62	A	115	LYS	1	0.942	0.966	30.494	0.091	0.091	0.000	0.000	0.000	0.000
63	A	116	ASN	0	-0.027	-0.009	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	117	ALA	0	-0.002	-0.015	32.572	0.006	0.006	0.000	0.000	0.000	0.000
65	A	118	LEU	0	0.051	0.038	31.579	0.005	0.005	0.000	0.000	0.000	0.000
66	A	119	LEU	0	-0.004	0.027	34.574	0.000	0.000	0.000	0.000	0.000	0.000
67	A	120	TRP	0	0.047	-0.005	35.875	0.001	0.001	0.000	0.000	0.000	0.000
68	A	121	GLU	-1	-0.870	-0.942	37.253	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	122	THR	0	-0.025	-0.020	33.099	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	123	LYS	1	0.772	0.892	36.105	0.087	0.087	0.000	0.000	0.000	0.000
71	A	124	ARG	1	0.902	0.955	38.621	0.074	0.074	0.000	0.000	0.000	0.000
72	A	125	LEU	0	0.005	-0.017	37.884	0.004	0.004	0.000	0.000	0.000	0.000
73	A	126	TYR	0	0.011	0.022	33.537	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	127	LYS	1	0.981	0.994	36.557	0.077	0.077	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.879	-0.942	37.372	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	129	GLU	-1	-0.780	-0.861	32.387	-0.122	-0.122	0.000	0.000	0.000	0.000
77	A	130	PHE	0	-0.016	-0.021	33.468	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	131	ALA	0	-0.049	-0.020	35.336	0.001	0.001	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.024	0.023	31.569	0.001	0.001	0.000	0.000	0.000	0.000
80	A	133	GLY	0	0.020	0.015	31.429	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.811	0.876	32.428	0.088	0.088	0.000	0.000	0.000	0.000
82	A	135	GLU	-1	-0.884	-0.935	34.936	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.031	0.009	29.588	0.000	0.000	0.000	0.000	0.000	0.000
84	A	137	LEU	0	-0.071	-0.038	30.551	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	138	VAL	0	-0.026	0.002	32.409	0.004	0.004	0.000	0.000	0.000	0.000
86	A	139	MET	0	-0.008	0.010	30.999	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	140	VAL	0	0.025	0.013	27.534	0.000	0.000	0.000	0.000	0.000	0.000
88	A	141	LYS	1	0.872	0.971	30.013	0.077	0.077	0.000	0.000	0.000	0.000
89	A	142	ASN	0	-0.035	-0.026	33.007	0.008	0.008	0.000	0.000	0.000	0.000
90	A	143	LYS	1	0.832	0.933	27.152	0.121	0.121	0.000	0.000	0.000	0.000
91	A	144	THR	0	0.024	0.005	26.689	0.002	0.002	0.000	0.000	0.000	0.000
92	A	145	GLY	0	-0.018	-0.002	29.800	0.006	0.006	0.000	0.000	0.000	0.000
93	A	146	VAL	0	-0.041	-0.022	28.886	0.006	0.006	0.000	0.000	0.000	0.000
94	A	147	SER	0	-0.028	-0.027	31.823	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	148	LEU	0	0.018	0.015	27.672	0.002	0.002	0.000	0.000	0.000	0.000
96	A	149	PRO	0	0.018	0.019	30.991	0.005	0.005	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.737	-0.876	32.860	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	151	ASP	-1	-0.816	-0.922	32.246	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	152	GLU	-1	-0.737	-0.877	27.075	-0.175	-0.175	0.000	0.000	0.000	0.000
100	A	153	ALA	0	-0.020	0.011	29.436	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	154	GLY	0	0.001	-0.008	31.622	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	PHE	0	0.002	-0.009	26.403	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	156	ILE	0	0.008	0.015	26.633	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	157	ALA	0	0.027	0.013	27.877	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	158	LEU	0	0.015	-0.006	27.705	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	159	HIS	0	-0.033	-0.008	21.735	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	160	ILE	0	-0.009	-0.008	25.679	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	161	VAL	0	0.031	0.011	28.163	0.000	0.000	0.000	0.000	0.000	0.000
109	A	162	ASN	0	-0.004	-0.009	24.383	0.009	0.009	0.000	0.000	0.000	0.000
110	A	163	ALA	0	-0.084	-0.029	25.242	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	164	GLH	0	-0.040	-0.082	26.294	0.008	0.008	0.000	0.000	0.000	0.000
112	A	165	LEU	0	-0.008	-0.011	26.883	0.010	0.010	0.000	0.000	0.000	0.000
113	A	166	ASN	0	-0.109	-0.038	25.066	0.003	0.003	0.000	0.000	0.000	0.000
114	A	167	GLU	-1	-0.937	-0.959	29.326	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	168	GLU	-1	-0.932	-0.962	33.003	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	169	MET	0	-0.019	-0.003	31.639	0.002	0.002	0.000	0.000	0.000	0.000
117	A	170	PRO	0	0.037	0.002	37.222	0.002	0.002	0.000	0.000	0.000	0.000
118	A	171	ASN	0	0.019	0.010	40.761	0.006	0.006	0.000	0.000	0.000	0.000
119	A	172	ILE	0	0.025	0.015	36.654	0.002	0.002	0.000	0.000	0.000	0.000
120	A	173	ILE	0	0.044	0.032	38.555	0.002	0.002	0.000	0.000	0.000	0.000
121	A	174	ASN	0	-0.036	-0.015	41.184	0.004	0.004	0.000	0.000	0.000	0.000
122	A	175	ILE	0	-0.004	-0.003	42.000	0.003	0.003	0.000	0.000	0.000	0.000
123	A	176	THR	0	-0.022	-0.037	39.480	0.003	0.003	0.000	0.000	0.000	0.000
124	A	177	LYS	1	0.995	1.023	42.936	0.066	0.066	0.000	0.000	0.000	0.000
125	A	178	VAL	0	0.020	0.014	45.559	0.003	0.003	0.000	0.000	0.000	0.000
126	A	179	MET	0	-0.062	-0.022	42.507	0.001	0.001	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.915	-0.954	42.465	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	181	GLU	-1	-0.788	-0.839	46.820	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	182	ILE	0	0.002	-0.006	50.281	0.003	0.003	0.000	0.000	0.000	0.000
130	A	183	LEU	0	0.005	0.000	45.682	0.003	0.003	0.000	0.000	0.000	0.000
131	A	184	SER	0	-0.034	-0.036	49.480	0.002	0.002	0.000	0.000	0.000	0.000
132	A	185	ILE	0	-0.046	-0.014	51.500	0.003	0.003	0.000	0.000	0.000	0.000
133	A	186	VAL	0	-0.004	-0.009	52.984	0.002	0.002	0.000	0.000	0.000	0.000
134	A	187	LYS	1	0.949	0.984	47.949	0.060	0.060	0.000	0.000	0.000	0.000
135	A	188	TYR	0	-0.001	-0.010	53.587	0.002	0.002	0.000	0.000	0.000	0.000
136	A	189	HIS	0	-0.030	-0.031	56.283	0.002	0.002	0.000	0.000	0.000	0.000
137	A	190	PHE	0	-0.002	-0.017	57.017	0.002	0.002	0.000	0.000	0.000	0.000
138	A	191	LYS	1	0.818	0.949	56.636	0.041	0.041	0.000	0.000	0.000	0.000
139	A	192	ILE	0	-0.007	0.001	53.468	0.001	0.001	0.000	0.000	0.000	0.000
140	A	193	GLU	-1	-0.907	-0.953	48.609	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	194	PHE	0	0.003	-0.014	47.367	0.002	0.002	0.000	0.000	0.000	0.000
142	A	195	ASN	0	0.009	0.009	46.065	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	196	GLU	-1	-0.938	-1.001	42.222	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	197	GLU	-1	-0.855	-0.918	39.713	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	198	SER	0	-0.097	-0.030	42.886	0.001	0.001	0.000	0.000	0.000	0.000
146	A	199	LEU	0	0.044	0.001	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	200	HIS	0	-0.006	-0.014	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	201	TYR	0	0.065	0.040	43.242	0.002	0.002	0.000	0.000	0.000	0.000
149	A	202	TYR	0	0.021	0.019	39.696	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	ARG	1	0.933	0.971	44.302	0.055	0.055	0.000	0.000	0.000	0.000
151	A	204	PHE	0	0.029	0.012	47.012	0.000	0.000	0.000	0.000	0.000	0.000
152	A	205	VAL	0	0.053	0.025	42.691	0.000	0.000	0.000	0.000	0.000	0.000
153	A	206	THR	0	-0.038	-0.026	43.329	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	207	ASP	-1	-0.808	-0.863	44.728	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	208	LEU	0	-0.049	-0.018	47.024	0.001	0.001	0.000	0.000	0.000	0.000
156	A	209	LYS	1	0.945	0.975	40.163	0.087	0.087	0.000	0.000	0.000	0.000
157	A	210	PHE	0	-0.084	-0.037	44.928	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	211	PHE	0	0.006	-0.006	47.192	0.001	0.001	0.000	0.000	0.000	0.000
159	A	212	ALA	0	0.023	0.017	46.470	0.001	0.001	0.000	0.000	0.000	0.000
160	A	213	GLN	0	-0.006	-0.003	42.333	0.000	0.000	0.000	0.000	0.000	0.000
161	A	214	ARG	1	0.794	0.865	46.553	0.052	0.052	0.000	0.000	0.000	0.000
162	A	215	LEU	0	-0.053	-0.011	49.982	0.001	0.001	0.000	0.000	0.000	0.000
163	A	216	PHE	0	0.021	0.002	46.995	0.001	0.001	0.000	0.000	0.000	0.000
164	A	217	ASN	0	-0.095	-0.043	45.363	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	218	GLY	0	0.052	0.036	49.038	0.001	0.001	0.000	0.000	0.000	0.000
166	A	219	THR	0	-0.029	-0.008	50.440	0.002	0.002	0.000	0.000	0.000	0.000
167	A	220	HIS	0	-0.053	-0.030	53.284	0.001	0.001	0.000	0.000	0.000	0.000
168	A	221	MET	0	0.008	0.001	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	222	GLU	-1	-0.918	-0.960	58.279	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	223	SER	0	-0.016	0.017	60.801	0.001	0.001	0.000	0.000	0.000	0.000
171	A	224	GLU	-1	-0.989	-1.017	60.036	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	225	ASP	-1	-0.834	-0.926	63.535	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	226	ASP	-1	-0.868	-0.933	64.447	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	227	PHE	0	-0.031	0.002	64.241	0.000	0.000	0.000	0.000	0.000	0.000
175	A	228	LEU	0	-0.039	-0.013	60.752	0.000	0.000	0.000	0.000	0.000	0.000
176	A	229	LEU	0	-0.057	-0.030	61.824	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	230	ASP	-1	-0.821	-0.947	64.366	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	231	THR	0	-0.006	0.010	65.896	0.001	0.001	0.000	0.000	0.000	0.000
179	A	232	VAL	0	-0.061	-0.033	61.079	0.000	0.000	0.000	0.000	0.000	0.000
180	A	233	LYS	1	0.850	0.930	64.482	0.032	0.032	0.000	0.000	0.000	0.000
181	A	234	GLU	-1	-0.908	-0.940	66.585	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	235	LYS	1	0.890	0.939	65.595	0.029	0.029	0.000	0.000	0.000	0.000
183	A	236	TYR	0	-0.011	-0.002	59.836	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	237	HIS	0	0.088	0.044	63.706	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	238	ARG	1	0.929	0.966	63.515	0.030	0.030	0.000	0.000	0.000	0.000
186	A	239	ALA	0	0.037	0.023	59.429	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	240	TYR	0	0.067	0.022	60.712	0.000	0.000	0.000	0.000	0.000	0.000
188	A	241	GLU	-1	-0.967	-0.988	62.865	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	242	CYS	0	-0.038	-0.003	57.799	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	THR	0	0.015	-0.008	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	244	LYS	1	0.964	0.995	59.867	0.032	0.032	0.000	0.000	0.000	0.000
192	A	245	LYS	1	0.869	0.950	60.252	0.039	0.039	0.000	0.000	0.000	0.000
193	A	246	ILE	0	0.014	0.013	55.117	0.000	0.000	0.000	0.000	0.000	0.000
194	A	247	GLN	0	0.023	0.011	57.918	0.000	0.000	0.000	0.000	0.000	0.000
195	A	248	THR	0	-0.030	-0.019	59.803	0.000	0.000	0.000	0.000	0.000	0.000
196	A	249	TYR	0	-0.089	-0.065	52.867	0.001	0.001	0.000	0.000	0.000	0.000
197	A	250	ILE	0	0.025	0.012	53.413	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	251	GLU	-1	-0.914	-0.950	56.953	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	252	ARG	1	0.843	0.900	60.010	0.038	0.038	0.000	0.000	0.000	0.000
200	A	253	GLU	-1	-0.955	-0.963	54.713	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	254	TYR	0	-0.083	-0.078	51.117	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	255	GLU	-1	-0.964	-0.961	55.961	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	256	HIS	0	-0.012	0.001	54.045	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	LYS	1	0.933	0.964	57.577	0.038	0.038	0.000	0.000	0.000	0.000
205	A	258	LEU	0	-0.013	-0.012	54.621	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	259	THR	0	0.019	0.002	56.665	0.002	0.002	0.000	0.000	0.000	0.000
207	A	260	SER	0	0.052	0.008	59.105	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	261	ASP	-1	-0.851	-0.927	56.388	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	262	GLU	-1	-0.817	-0.892	53.368	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	263	LEU	0	0.002	0.000	55.893	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	264	LEU	0	0.003	0.020	58.262	0.000	0.000	0.000	0.000	0.000	0.000
212	A	265	TYR	0	-0.010	-0.016	53.222	0.000	0.000	0.000	0.000	0.000	0.000
213	A	266	LEU	0	0.013	0.024	53.576	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	267	THR	0	0.016	-0.007	55.319	0.000	0.000	0.000	0.000	0.000	0.000
215	A	268	ILE	0	-0.054	-0.023	55.205	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	ASH	0	-0.077	-0.102	51.288	0.000	0.000	0.000	0.000	0.000	0.000
217	A	270	ILE	0	-0.004	0.004	53.593	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.859	-0.944	55.496	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	272	ARG	1	0.780	0.883	53.228	0.043	0.043	0.000	0.000	0.000	0.000
220	A	273	VAL	0	-0.028	-0.004	50.226	0.000	0.000	0.000	0.000	0.000	0.000
221	A	274	VAL	0	-0.029	0.004	52.768	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	LYS	1	0.834	0.940	55.426	0.037	0.037	0.000	0.000	0.000	0.000

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