FMO DATABASE

FMODB ID: MNQJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2639459.070584
FMO2-HF: Nuclear repulsion	2547850.23735
FMO2-HF: Total energy	-91608.833234
FMO2-MP2: Total energy	-91876.357443

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.
0.753	3.536	0.522	-1.314	-1.991	0

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 : 0.051 / 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	56	MET	0	-0.016	-0.026	3.152	-0.019	1.423	0.029	-0.695	-0.776	0.002
4	A	57	GLU	-1	-0.763	-0.842	2.647	-2.078	-0.889	0.493	-0.593	-1.089	-0.002
5	A	58	LYS	1	0.989	0.996	4.560	1.769	1.921	0.000	-0.026	-0.126	0.000
6	A	59	PHE	0	-0.048	-0.025	7.103	0.333	0.333	0.000	0.000	0.000	0.000
7	A	60	LYS	1	0.805	0.902	5.913	1.526	1.526	0.000	0.000	0.000	0.000
8	A	61	THR	0	-0.050	-0.041	6.788	0.109	0.109	0.000	0.000	0.000	0.000
9	A	62	LEU	0	0.003	0.016	8.713	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	63	LEU	0	-0.056	-0.036	4.909	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	64	TYR	0	-0.065	-0.065	8.148	0.167	0.167	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.915	-0.945	10.797	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.029	-0.018	12.603	0.027	0.027	0.000	0.000	0.000	0.000
14	A	67	PRO	0	0.033	0.017	15.354	0.020	0.020	0.000	0.000	0.000	0.000
15	A	68	ILE	0	0.047	0.012	19.048	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	69	GLU	-1	-0.872	-0.941	20.909	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	70	CYS	0	-0.055	-0.018	19.647	0.007	0.007	0.000	0.000	0.000	0.000
18	A	71	MET	0	-0.010	-0.004	16.050	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	72	GLU	-1	-0.865	-0.916	21.117	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	73	VAL	0	0.029	0.006	24.758	0.005	0.005	0.000	0.000	0.000	0.000
21	A	74	SER	0	-0.053	-0.014	21.315	0.007	0.007	0.000	0.000	0.000	0.000
22	A	75	GLU	-1	-0.951	-0.986	24.151	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	76	GLU	-1	-0.928	-0.966	25.580	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	77	ILE	0	0.021	-0.005	26.465	0.006	0.006	0.000	0.000	0.000	0.000
25	A	78	ILE	0	-0.041	-0.010	23.568	0.005	0.005	0.000	0.000	0.000	0.000
26	A	79	SER	0	-0.051	-0.014	28.019	0.006	0.006	0.000	0.000	0.000	0.000
27	A	80	TYR	0	0.031	0.013	30.514	0.006	0.006	0.000	0.000	0.000	0.000
28	A	81	ALA	0	0.018	-0.003	30.110	0.005	0.005	0.000	0.000	0.000	0.000
29	A	82	LYS	1	0.888	0.940	26.412	0.149	0.149	0.000	0.000	0.000	0.000
30	A	83	LEU	0	-0.042	0.000	32.596	0.005	0.005	0.000	0.000	0.000	0.000
31	A	84	GLN	0	-0.048	-0.030	35.587	0.005	0.005	0.000	0.000	0.000	0.000
32	A	85	LEU	0	-0.019	-0.011	32.279	0.003	0.003	0.000	0.000	0.000	0.000
33	A	86	GLY	0	-0.003	0.013	35.739	0.003	0.003	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.836	0.919	33.339	0.106	0.106	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.866	0.930	24.722	0.158	0.158	0.000	0.000	0.000	0.000
36	A	89	LEU	0	-0.002	-0.004	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	90	ASN	0	-0.015	-0.014	21.425	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	91	ASP	-1	-0.775	-0.893	20.960	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	92	SER	0	-0.005	-0.001	18.549	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	93	ILE	0	-0.025	-0.009	19.493	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	94	TYR	0	0.100	0.040	20.069	0.006	0.006	0.000	0.000	0.000	0.000
42	A	95	VAL	0	-0.007	0.012	14.356	0.002	0.002	0.000	0.000	0.000	0.000
43	A	96	SER	0	-0.026	-0.011	17.383	0.006	0.006	0.000	0.000	0.000	0.000
44	A	97	LEU	0	0.039	0.010	19.233	0.010	0.010	0.000	0.000	0.000	0.000
45	A	98	THR	0	-0.013	-0.015	17.513	0.022	0.022	0.000	0.000	0.000	0.000
46	A	99	ASP	-1	-0.830	-0.904	15.192	-0.355	-0.355	0.000	0.000	0.000	0.000
47	A	100	HIS	0	-0.028	-0.020	17.732	0.009	0.009	0.000	0.000	0.000	0.000
48	A	101	ILE	0	0.011	-0.005	21.085	0.020	0.020	0.000	0.000	0.000	0.000
49	A	102	ASN	0	0.031	0.024	17.517	0.032	0.032	0.000	0.000	0.000	0.000
50	A	103	PHE	0	-0.018	-0.025	15.057	0.032	0.032	0.000	0.000	0.000	0.000
51	A	104	ALA	0	-0.025	-0.006	20.918	0.017	0.017	0.000	0.000	0.000	0.000
52	A	105	ILE	0	0.017	0.010	23.829	0.016	0.016	0.000	0.000	0.000	0.000
53	A	106	GLN	0	-0.020	-0.014	18.662	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	107	ARG	1	0.790	0.888	22.171	0.160	0.160	0.000	0.000	0.000	0.000
55	A	108	ASN	0	0.031	0.016	25.619	0.011	0.011	0.000	0.000	0.000	0.000
56	A	109	GLN	0	0.030	0.015	26.157	0.010	0.010	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.862	0.948	23.181	0.092	0.092	0.000	0.000	0.000	0.000
58	A	111	GLY	0	0.006	0.007	28.004	0.005	0.005	0.000	0.000	0.000	0.000
59	A	112	LEU	0	-0.097	-0.040	25.954	0.001	0.001	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.867	-0.933	29.372	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	114	ILE	0	-0.077	-0.036	27.115	0.002	0.002	0.000	0.000	0.000	0.000
62	A	115	LYS	1	0.843	0.901	30.518	0.076	0.076	0.000	0.000	0.000	0.000
63	A	116	ASN	0	-0.035	-0.015	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	117	ALA	0	0.004	-0.008	32.584	0.005	0.005	0.000	0.000	0.000	0.000
65	A	118	LEU	0	0.053	0.040	31.803	0.004	0.004	0.000	0.000	0.000	0.000
66	A	119	LEU	0	-0.010	0.021	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	120	TRP	0	0.054	-0.005	35.867	0.000	0.000	0.000	0.000	0.000	0.000
68	A	121	GLU	-1	-0.868	-0.936	37.188	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	122	THR	0	-0.023	-0.021	33.044	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	123	LYS	1	0.785	0.897	36.079	0.067	0.067	0.000	0.000	0.000	0.000
71	A	124	ARG	1	0.912	0.958	38.585	0.059	0.059	0.000	0.000	0.000	0.000
72	A	125	LEU	0	-0.029	-0.022	37.772	0.003	0.003	0.000	0.000	0.000	0.000
73	A	126	TYR	0	0.016	0.020	34.077	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	127	LYS	1	0.908	0.953	36.502	0.067	0.067	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.839	-0.922	37.549	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	129	GLU	-1	-0.774	-0.859	32.304	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	130	PHE	0	-0.014	-0.021	33.400	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	131	ALA	0	-0.049	-0.018	35.279	0.001	0.001	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.032	0.021	31.524	0.001	0.001	0.000	0.000	0.000	0.000
80	A	133	GLY	0	0.021	0.015	31.362	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.820	0.874	32.363	0.069	0.069	0.000	0.000	0.000	0.000
82	A	135	GLU	-1	-0.899	-0.946	34.803	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.033	0.009	29.497	0.000	0.000	0.000	0.000	0.000	0.000
84	A	137	LEU	0	-0.063	-0.034	30.496	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	138	VAL	0	-0.034	-0.002	32.348	0.004	0.004	0.000	0.000	0.000	0.000
86	A	139	MET	0	0.006	0.013	30.892	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	140	VAL	0	0.019	0.009	27.406	0.000	0.000	0.000	0.000	0.000	0.000
88	A	141	LYS	1	0.848	0.955	29.940	0.060	0.060	0.000	0.000	0.000	0.000
89	A	142	ASN	0	-0.039	-0.029	32.942	0.007	0.007	0.000	0.000	0.000	0.000
90	A	143	LYS	1	0.838	0.924	27.187	0.099	0.099	0.000	0.000	0.000	0.000
91	A	144	THR	0	0.019	-0.002	26.612	0.002	0.002	0.000	0.000	0.000	0.000
92	A	145	GLY	0	-0.016	0.000	29.734	0.005	0.005	0.000	0.000	0.000	0.000
93	A	146	VAL	0	-0.041	-0.024	28.887	0.005	0.005	0.000	0.000	0.000	0.000
94	A	147	SER	0	-0.014	-0.015	31.782	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	148	LEU	0	0.033	0.026	27.550	0.002	0.002	0.000	0.000	0.000	0.000
96	A	149	PRO	0	0.029	0.021	31.000	0.003	0.003	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.755	-0.868	32.837	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	151	ASP	-1	-0.772	-0.892	32.291	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	152	GLU	-1	-0.730	-0.866	26.982	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	153	ALA	0	-0.015	0.014	29.400	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	154	GLY	0	0.006	-0.005	31.577	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	PHE	0	0.000	-0.011	26.389	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	156	ILE	0	0.005	0.013	26.558	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	157	ALA	0	0.026	0.014	27.825	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	158	LEU	0	0.013	-0.004	27.681	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	159	HIS	0	-0.033	-0.014	22.118	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	160	ILE	0	-0.003	-0.007	25.622	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	161	VAL	0	0.033	0.016	28.088	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	162	ASN	0	0.001	-0.010	24.616	0.005	0.005	0.000	0.000	0.000	0.000
110	A	163	ALA	0	-0.078	-0.025	25.067	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	164	GLH	0	-0.038	-0.079	26.245	0.006	0.006	0.000	0.000	0.000	0.000
112	A	165	LEU	0	-0.017	-0.006	26.755	0.008	0.008	0.000	0.000	0.000	0.000
113	A	166	ASN	0	-0.099	-0.033	25.169	0.001	0.001	0.000	0.000	0.000	0.000
114	A	167	GLU	-1	-0.852	-0.909	29.326	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	168	GLU	-1	-0.920	-0.958	33.002	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	169	MET	0	-0.018	-0.005	31.696	0.002	0.002	0.000	0.000	0.000	0.000
117	A	170	PRO	0	0.042	0.003	37.222	0.002	0.002	0.000	0.000	0.000	0.000
118	A	171	ASN	0	0.017	0.011	40.773	0.005	0.005	0.000	0.000	0.000	0.000
119	A	172	ILE	0	0.030	0.015	36.551	0.002	0.002	0.000	0.000	0.000	0.000
120	A	173	ILE	0	0.035	0.036	38.298	0.002	0.002	0.000	0.000	0.000	0.000
121	A	174	ASN	0	-0.015	-0.005	41.183	0.003	0.003	0.000	0.000	0.000	0.000
122	A	175	ILE	0	-0.013	-0.007	41.998	0.003	0.003	0.000	0.000	0.000	0.000
123	A	176	THR	0	-0.012	-0.040	39.499	0.002	0.002	0.000	0.000	0.000	0.000
124	A	177	LYS	1	0.898	0.952	42.936	0.054	0.054	0.000	0.000	0.000	0.000
125	A	178	VAL	0	0.020	0.016	45.558	0.002	0.002	0.000	0.000	0.000	0.000
126	A	179	MET	0	-0.052	-0.015	42.395	0.001	0.001	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.899	-0.947	42.326	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	181	GLU	-1	-0.746	-0.799	46.819	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	182	ILE	0	-0.003	-0.012	50.276	0.003	0.003	0.000	0.000	0.000	0.000
130	A	183	LEU	0	0.004	0.004	45.728	0.002	0.002	0.000	0.000	0.000	0.000
131	A	184	SER	0	-0.023	-0.025	49.427	0.002	0.002	0.000	0.000	0.000	0.000
132	A	185	ILE	0	-0.050	-0.018	51.499	0.002	0.002	0.000	0.000	0.000	0.000
133	A	186	VAL	0	0.003	-0.010	53.038	0.002	0.002	0.000	0.000	0.000	0.000
134	A	187	LYS	1	0.839	0.917	48.391	0.048	0.048	0.000	0.000	0.000	0.000
135	A	188	TYR	0	0.015	-0.004	53.586	0.002	0.002	0.000	0.000	0.000	0.000
136	A	189	HIS	0	0.005	0.001	56.282	0.001	0.001	0.000	0.000	0.000	0.000
137	A	190	PHE	0	0.003	-0.013	56.997	0.002	0.002	0.000	0.000	0.000	0.000
138	A	191	LYS	1	0.787	0.926	56.621	0.033	0.033	0.000	0.000	0.000	0.000
139	A	192	ILE	0	0.004	0.008	53.365	0.001	0.001	0.000	0.000	0.000	0.000
140	A	193	GLU	-1	-0.806	-0.893	48.675	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	194	PHE	0	0.006	-0.004	47.365	0.002	0.002	0.000	0.000	0.000	0.000
142	A	195	ASN	0	-0.001	0.002	46.378	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	196	GLU	-1	-0.856	-0.940	42.598	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	197	GLU	-1	-0.860	-0.920	39.887	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	198	SER	0	-0.094	-0.030	42.943	0.001	0.001	0.000	0.000	0.000	0.000
146	A	199	LEU	0	0.044	0.001	43.421	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	200	HIS	0	-0.006	-0.010	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	201	TYR	0	-0.007	-0.022	43.382	0.002	0.002	0.000	0.000	0.000	0.000
149	A	202	TYR	0	0.022	0.021	40.176	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	ARG	1	0.860	0.922	44.335	0.043	0.043	0.000	0.000	0.000	0.000
151	A	204	PHE	0	0.014	0.005	47.040	0.000	0.000	0.000	0.000	0.000	0.000
152	A	205	VAL	0	0.053	0.026	42.714	0.000	0.000	0.000	0.000	0.000	0.000
153	A	206	THR	0	-0.038	-0.028	43.350	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	207	ASP	-1	-0.788	-0.852	44.737	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	208	LEU	0	-0.027	-0.004	47.095	0.000	0.000	0.000	0.000	0.000	0.000
156	A	209	LYS	1	0.988	0.988	40.260	0.068	0.068	0.000	0.000	0.000	0.000
157	A	210	PHE	0	-0.084	-0.039	45.000	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	211	PHE	0	0.010	-0.005	47.177	0.001	0.001	0.000	0.000	0.000	0.000
159	A	212	ALA	0	0.030	0.020	46.434	0.001	0.001	0.000	0.000	0.000	0.000
160	A	213	GLN	0	0.005	0.002	42.568	0.000	0.000	0.000	0.000	0.000	0.000
161	A	214	ARG	1	0.762	0.853	46.517	0.041	0.041	0.000	0.000	0.000	0.000
162	A	215	LEU	0	-0.041	-0.013	49.945	0.001	0.001	0.000	0.000	0.000	0.000
163	A	216	PHE	0	0.028	0.007	46.876	0.001	0.001	0.000	0.000	0.000	0.000
164	A	217	ASN	0	-0.110	-0.053	45.340	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	218	GLY	0	0.050	0.035	48.982	0.001	0.001	0.000	0.000	0.000	0.000
166	A	219	THR	0	-0.069	-0.023	51.040	0.001	0.001	0.000	0.000	0.000	0.000
167	A	220	HIS	0	-0.038	-0.033	53.234	0.001	0.001	0.000	0.000	0.000	0.000
168	A	221	MET	0	-0.003	-0.004	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	222	GLU	-1	-0.914	-0.956	58.243	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	223	SER	0	-0.012	0.016	60.789	0.001	0.001	0.000	0.000	0.000	0.000
171	A	224	GLU	-1	-0.993	-1.017	59.604	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	225	ASP	-1	-0.837	-0.932	63.517	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	226	ASP	-1	-0.773	-0.865	64.444	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	227	PHE	0	0.002	0.013	64.190	0.000	0.000	0.000	0.000	0.000	0.000
175	A	228	LEU	0	-0.043	-0.016	60.550	0.000	0.000	0.000	0.000	0.000	0.000
176	A	229	LEU	0	-0.059	-0.022	61.531	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	230	ASP	-1	-0.836	-0.927	64.374	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	231	THR	0	-0.029	-0.003	65.892	0.001	0.001	0.000	0.000	0.000	0.000
179	A	232	VAL	0	-0.063	-0.037	61.058	0.000	0.000	0.000	0.000	0.000	0.000
180	A	233	LYS	1	0.795	0.882	64.505	0.026	0.026	0.000	0.000	0.000	0.000
181	A	234	GLU	-1	-0.907	-0.939	66.603	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	235	LYS	1	0.891	0.937	65.581	0.023	0.023	0.000	0.000	0.000	0.000
183	A	236	TYR	0	0.002	0.005	59.993	0.000	0.000	0.000	0.000	0.000	0.000
184	A	237	HIS	0	0.071	0.038	63.730	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	238	ARG	1	0.877	0.927	63.605	0.024	0.024	0.000	0.000	0.000	0.000
186	A	239	ALA	0	0.030	0.019	59.454	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	240	TYR	0	0.076	0.025	60.727	0.000	0.000	0.000	0.000	0.000	0.000
188	A	241	GLU	-1	-0.911	-0.954	62.879	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	242	CYS	0	-0.035	-0.003	57.916	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	THR	0	0.020	-0.007	58.801	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	244	LYS	1	0.959	1.002	59.870	0.026	0.026	0.000	0.000	0.000	0.000
192	A	245	LYS	1	0.838	0.932	59.692	0.033	0.033	0.000	0.000	0.000	0.000
193	A	246	ILE	0	0.004	0.005	55.091	0.000	0.000	0.000	0.000	0.000	0.000
194	A	247	GLN	0	0.030	0.016	57.900	0.000	0.000	0.000	0.000	0.000	0.000
195	A	248	THR	0	-0.046	-0.034	59.786	0.000	0.000	0.000	0.000	0.000	0.000
196	A	249	TYR	0	-0.084	-0.063	52.808	0.001	0.001	0.000	0.000	0.000	0.000
197	A	250	ILE	0	0.028	0.013	53.312	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	251	GLU	-1	-0.863	-0.931	56.935	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	252	ARG	1	0.850	0.906	59.974	0.031	0.031	0.000	0.000	0.000	0.000
200	A	253	GLU	-1	-0.971	-0.971	54.832	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	254	TYR	0	-0.065	-0.072	50.939	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	255	GLU	-1	-0.965	-0.960	55.961	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	256	HIS	0	-0.004	0.004	54.088	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	LYS	1	0.885	0.951	57.535	0.031	0.031	0.000	0.000	0.000	0.000
205	A	258	LEU	0	-0.011	-0.010	54.612	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	259	THR	0	0.039	0.008	56.988	0.001	0.001	0.000	0.000	0.000	0.000
207	A	260	SER	0	0.034	-0.023	59.093	0.000	0.000	0.000	0.000	0.000	0.000
208	A	261	ASP	-1	-0.823	-0.895	56.279	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	262	GLU	-1	-0.798	-0.864	53.622	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	263	LEU	0	0.002	0.001	55.887	0.000	0.000	0.000	0.000	0.000	0.000
211	A	264	LEU	0	0.013	0.021	58.360	0.000	0.000	0.000	0.000	0.000	0.000
212	A	265	TYR	0	-0.071	-0.068	53.260	0.000	0.000	0.000	0.000	0.000	0.000
213	A	266	LEU	0	0.005	0.021	53.568	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	267	THR	0	0.013	-0.008	55.328	0.000	0.000	0.000	0.000	0.000	0.000
215	A	268	ILE	0	-0.042	-0.017	55.208	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	ASH	0	-0.062	-0.084	51.199	0.000	0.000	0.000	0.000	0.000	0.000
217	A	270	ILE	0	0.017	0.015	53.623	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.852	-0.922	55.521	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	272	ARG	1	0.773	0.882	53.243	0.033	0.033	0.000	0.000	0.000	0.000
220	A	273	VAL	0	-0.026	-0.007	50.205	0.000	0.000	0.000	0.000	0.000	0.000
221	A	274	VAL	0	-0.035	0.003	52.809	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	LYS	1	0.835	0.919	55.481	0.029	0.029	0.000	0.000	0.000	0.000

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