FMO DATABASE

FMODB ID: 2LKKR

Calculation Name: 1ADQ-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ADQ

Chain ID: H

ChEMBL ID:

UniProt ID: P01861

Base Structure: X-ray

Registration Date: 2023-09-26

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2314004.626924
FMO2-HF: Nuclear repulsion	2227134.816495
FMO2-HF: Total energy	-86869.810428
FMO2-MP2: Total energy	-87121.979984

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-86.807	-86.028	14.044	-7.641	-7.18	0.081

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.930

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	H	3	GLN	0	-0.048	-0.016	1.798	-39.074	-38.743	14.048	-7.529	-6.850	0.081
4	H	4	LEU	0	-0.045	-0.029	4.441	-7.054	-6.986	0.000	-0.033	-0.035	0.000
5	H	5	VAL	0	0.047	0.024	7.285	0.209	0.209	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.791	-0.897	9.899	22.406	22.406	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.012	-0.003	13.694	0.071	0.071	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.041	-0.022	16.741	-0.627	-0.627	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.003	0.003	20.163	-0.639	-0.639	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.034	0.019	22.043	0.501	0.501	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.036	-0.007	24.654	-0.227	-0.227	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.049	-0.027	28.376	-0.109	-0.109	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.065	0.041	30.846	-0.166	-0.166	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.005	-0.018	33.578	0.165	0.165	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.017	0.002	34.796	-0.195	-0.195	0.000	0.000	0.000	0.000
16	H	16	ARG	1	0.914	0.966	29.080	-10.477	-10.477	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.020	-0.013	29.511	-0.056	-0.056	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.050	-0.028	24.776	-0.015	-0.015	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.936	0.982	20.447	-14.493	-14.493	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.033	0.021	19.255	0.523	0.523	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.025	-0.023	17.593	-0.695	-0.695	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.047	-0.011	12.525	-0.229	-0.229	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.016	0.031	10.917	-1.371	-1.371	0.000	0.000	0.000	0.000
24	H	24	THR	0	-0.026	-0.030	8.520	1.978	1.978	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.025	0.003	4.853	3.745	3.846	-0.001	-0.007	-0.093	0.000
26	H	26	GLY	0	0.069	0.020	4.769	2.473	2.564	-0.001	-0.052	-0.037	0.000
27	H	27	PHE	0	-0.052	-0.036	5.318	-3.852	-3.784	-0.001	-0.014	-0.052	0.000
28	H	28	THR	0	0.040	0.001	8.135	0.814	0.814	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.010	0.003	11.939	-0.842	-0.842	0.000	0.000	0.000	0.000
30	H	30	ASP	-1	-0.853	-0.926	13.981	15.927	15.927	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.850	-0.896	13.488	17.021	17.021	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.046	-0.045	10.545	0.258	0.258	0.000	0.000	0.000	0.000
33	H	33	ALA	0	-0.002	0.020	15.662	0.026	0.026	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.033	0.015	12.282	1.220	1.220	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.021	0.003	16.542	-1.467	-1.467	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.002	0.002	16.586	1.273	1.273	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.003	-0.003	18.214	-0.921	-0.921	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.789	0.895	19.338	-11.258	-11.258	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.024	0.003	20.424	-0.793	-0.793	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.030	0.023	22.467	0.084	0.084	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.001	-0.010	25.486	0.064	0.064	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.027	0.025	25.923	-0.482	-0.482	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.851	0.914	27.149	-10.695	-10.695	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.056	0.041	24.797	-0.256	-0.256	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.014	-0.016	19.433	0.109	0.109	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.774	-0.858	23.399	10.833	10.833	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.008	0.003	21.711	0.373	0.373	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.002	0.000	22.383	-0.411	-0.411	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.025	-0.034	22.587	-0.693	-0.693	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.023	0.021	21.186	0.769	0.769	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.058	-0.018	20.181	-0.711	-0.711	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.040	-0.003	20.594	0.951	0.951	0.000	0.000	0.000	0.000
53	H	52	TRP	0	0.041	0.016	19.038	0.111	0.111	0.000	0.000	0.000	0.000
54	H	53	ASN	0	0.053	0.043	20.032	0.446	0.446	0.000	0.000	0.000	0.000
55	H	54	THR	0	-0.011	-0.021	23.089	-0.272	-0.272	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.023	-0.006	24.710	-0.264	-0.264	0.000	0.000	0.000	0.000
57	H	56	THR	0	0.006	0.007	26.015	-0.413	-0.413	0.000	0.000	0.000	0.000
58	H	57	ILE	0	-0.003	0.000	25.435	0.615	0.615	0.000	0.000	0.000	0.000
59	H	58	ILE	0	-0.027	0.001	24.550	-0.484	-0.484	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.037	0.009	25.821	0.563	0.563	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.086	0.050	27.006	-0.349	-0.349	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.785	-0.904	28.738	9.368	9.368	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.064	-0.035	29.282	-0.236	-0.236	0.000	0.000	0.000	0.000
64	H	63	VAL	0	-0.044	-0.026	26.809	0.038	0.038	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.829	0.899	30.125	-9.694	-9.694	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.002	0.011	31.971	-0.248	-0.248	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.720	0.839	30.651	-10.204	-10.204	0.000	0.000	0.000	0.000
68	H	67	PHE	0	-0.014	-0.020	25.900	0.164	0.164	0.000	0.000	0.000	0.000
69	H	68	ILE	0	0.014	0.014	27.038	-0.183	-0.183	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.006	0.010	20.132	0.376	0.376	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.060	-0.043	22.010	-0.724	-0.724	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.812	0.900	17.447	-15.784	-15.784	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.798	-0.887	18.590	14.211	14.211	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.029	0.004	17.306	1.102	1.102	0.000	0.000	0.000	0.000
75	H	74	ALA	0	0.016	0.018	16.969	0.901	0.901	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.806	0.890	16.809	-14.690	-14.690	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.007	0.009	12.084	1.610	1.610	0.000	0.000	0.000	0.000
78	H	77	SER	0	0.007	0.008	12.834	1.960	1.960	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.024	-0.010	15.343	-1.178	-1.178	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.023	-0.031	17.014	0.115	0.115	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.027	0.007	19.902	-0.281	-0.281	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.007	0.000	22.453	0.214	0.214	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.015	0.014	24.429	-0.241	-0.241	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.059	0.023	27.120	-0.087	-0.087	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.012	0.004	30.907	-0.106	-0.106	0.000	0.000	0.000	0.000
86	H	82	LEU	0	0.000	0.018	27.467	-0.040	-0.040	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.881	0.920	31.585	-9.427	-9.427	0.000	0.000	0.000	0.000
88	H	84	VAL	0	0.037	0.028	31.607	0.277	0.277	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.808	-0.900	31.382	9.428	9.428	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.776	-0.837	27.903	10.827	10.827	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.038	-0.016	26.702	0.585	0.585	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.009	-0.001	23.905	-0.190	-0.190	0.000	0.000	0.000	0.000
93	H	89	LEU	0	-0.015	0.012	17.381	0.004	0.004	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.034	-0.049	19.292	-0.259	-0.259	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.007	0.010	14.405	0.126	0.126	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.016	-0.004	12.995	1.492	1.492	0.000	0.000	0.000	0.000
97	H	94	LYS	1	0.816	0.919	8.846	-25.281	-25.281	0.000	0.000	0.000	0.000
98	H	95	THR	0	-0.043	-0.030	13.486	-0.169	-0.169	0.000	0.000	0.000	0.000
99	H	96	ARG	1	0.899	0.934	11.332	-17.614	-17.614	0.000	0.000	0.000	0.000
100	H	97	SER	0	-0.004	-0.002	14.242	-0.499	-0.499	0.000	0.000	0.000	0.000
101	H	98	TYR	0	0.077	0.034	13.209	0.507	0.507	0.000	0.000	0.000	0.000
102	H	99	VAL	0	0.003	0.014	19.410	-0.350	-0.350	0.000	0.000	0.000	0.000
103	H	100	VAL	0	-0.001	-0.007	23.105	0.245	0.245	0.000	0.000	0.000	0.000
104	H	100	ALA	0	0.001	0.005	25.605	0.028	0.028	0.000	0.000	0.000	0.000
105	H	100	ALA	0	-0.009	-0.008	21.715	-0.098	-0.098	0.000	0.000	0.000	0.000
106	H	100	GLU	-1	-0.905	-0.945	23.547	11.289	11.289	0.000	0.000	0.000	0.000
107	H	100	TYR	0	-0.044	-0.033	19.689	0.507	0.507	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.052	0.037	14.371	0.179	0.179	0.000	0.000	0.000	0.000
109	H	100	PHE	0	-0.018	-0.020	15.197	0.494	0.494	0.000	0.000	0.000	0.000
110	H	101	HIS	0	0.026	0.023	8.285	-0.075	-0.075	0.000	0.000	0.000	0.000
111	H	102	TYR	0	0.031	0.010	4.369	-0.102	0.018	-0.001	-0.006	-0.113	0.000
112	H	103	TRP	0	0.000	-0.015	9.872	-3.027	-3.027	0.000	0.000	0.000	0.000
113	H	104	GLY	0	0.057	0.052	9.228	3.485	3.485	0.000	0.000	0.000	0.000
114	H	105	GLN	0	-0.074	-0.055	10.452	0.752	0.752	0.000	0.000	0.000	0.000
115	H	106	GLY	0	0.015	0.009	12.192	-1.941	-1.941	0.000	0.000	0.000	0.000
116	H	107	ILE	0	-0.046	-0.019	15.140	0.159	0.159	0.000	0.000	0.000	0.000
117	H	108	LEU	0	-0.002	0.003	17.909	-0.501	-0.501	0.000	0.000	0.000	0.000
118	H	109	VAL	0	0.016	0.023	21.542	-0.343	-0.343	0.000	0.000	0.000	0.000
119	H	110	THR	0	-0.038	-0.047	24.376	-0.147	-0.147	0.000	0.000	0.000	0.000
120	H	111	VAL	0	-0.003	0.013	27.820	-0.127	-0.127	0.000	0.000	0.000	0.000
121	H	112	SER	0	0.029	-0.009	31.053	-0.142	-0.142	0.000	0.000	0.000	0.000
122	H	113	SER	0	-0.014	-0.014	34.131	0.054	0.054	0.000	0.000	0.000	0.000
123	H	114	GLY	0	-0.004	0.019	37.220	-0.110	-0.110	0.000	0.000	0.000	0.000
124	H	115	SER	0	0.022	-0.002	33.523	0.200	0.200	0.000	0.000	0.000	0.000
125	H	116	ALA	0	0.023	0.016	34.381	0.158	0.158	0.000	0.000	0.000	0.000
126	H	117	SER	0	-0.050	-0.026	36.367	-0.276	-0.276	0.000	0.000	0.000	0.000
127	H	118	ALA	0	0.038	0.012	38.812	0.128	0.128	0.000	0.000	0.000	0.000
128	H	119	PRO	0	0.046	0.025	39.588	-0.160	-0.160	0.000	0.000	0.000	0.000
129	H	120	THR	0	-0.039	-0.006	41.894	-0.242	-0.242	0.000	0.000	0.000	0.000
130	H	121	LEU	0	-0.026	-0.005	44.196	0.137	0.137	0.000	0.000	0.000	0.000
131	H	122	PHE	0	0.022	0.005	46.310	-0.170	-0.170	0.000	0.000	0.000	0.000
132	H	123	PRO	0	0.015	0.012	48.077	0.125	0.125	0.000	0.000	0.000	0.000
133	H	124	LEU	0	-0.025	-0.016	46.141	-0.020	-0.020	0.000	0.000	0.000	0.000
134	H	125	VAL	0	0.035	0.002	50.490	-0.009	-0.009	0.000	0.000	0.000	0.000
135	H	126	SER	0	-0.030	0.002	52.789	0.021	0.021	0.000	0.000	0.000	0.000
136	H	127	CYS	0	0.005	-0.005	54.688	-0.120	-0.120	0.000	0.000	0.000	0.000
137	H	128	GLU	-1	-0.887	-0.925	57.214	5.259	5.259	0.000	0.000	0.000	0.000
138	H	129	ASN	0	0.016	-0.020	55.801	-0.125	-0.125	0.000	0.000	0.000	0.000
139	H	130	SER	0	0.020	-0.002	58.899	0.036	0.036	0.000	0.000	0.000	0.000
140	H	133	ASN	0	0.006	0.032	59.825	0.036	0.036	0.000	0.000	0.000	0.000
141	H	134	PRO	0	0.031	0.025	59.607	-0.004	-0.004	0.000	0.000	0.000	0.000
142	H	135	SER	0	0.000	-0.004	54.716	0.108	0.108	0.000	0.000	0.000	0.000
143	H	136	SER	0	0.035	0.016	52.659	-0.095	-0.095	0.000	0.000	0.000	0.000
144	H	137	THR	0	-0.012	-0.017	54.833	0.024	0.024	0.000	0.000	0.000	0.000
145	H	138	VAL	0	-0.022	-0.017	51.391	0.101	0.101	0.000	0.000	0.000	0.000
146	H	139	ALA	0	0.005	0.007	51.432	0.126	0.126	0.000	0.000	0.000	0.000
147	H	140	VAL	0	0.019	0.021	51.314	-0.033	-0.033	0.000	0.000	0.000	0.000
148	H	141	GLY	0	0.020	-0.002	47.652	0.132	0.132	0.000	0.000	0.000	0.000
149	H	142	CYS	0	-0.087	-0.011	45.733	0.037	0.037	0.000	0.000	0.000	0.000
150	H	143	LEU	0	0.019	0.018	42.365	0.198	0.198	0.000	0.000	0.000	0.000
151	H	144	ALA	0	0.043	0.025	40.615	-0.137	-0.137	0.000	0.000	0.000	0.000
152	H	145	GLN	0	0.037	-0.001	40.353	0.223	0.223	0.000	0.000	0.000	0.000
153	H	146	ASP	-1	-0.797	-0.878	40.079	7.579	7.579	0.000	0.000	0.000	0.000
154	H	147	PHE	0	-0.057	-0.010	34.631	-0.090	-0.090	0.000	0.000	0.000	0.000
155	H	148	LEU	0	-0.012	0.008	32.156	0.126	0.126	0.000	0.000	0.000	0.000
156	H	149	PRO	0	0.070	0.031	30.310	-0.233	-0.233	0.000	0.000	0.000	0.000
157	H	150	ASP	-1	-0.773	-0.887	29.218	10.781	10.781	0.000	0.000	0.000	0.000
158	H	151	SER	0	-0.067	-0.052	30.453	-0.288	-0.288	0.000	0.000	0.000	0.000
159	H	152	ILE	0	-0.004	0.002	32.467	-0.314	-0.314	0.000	0.000	0.000	0.000
160	H	153	THR	0	-0.036	-0.020	35.228	0.192	0.192	0.000	0.000	0.000	0.000
161	H	154	PHE	0	0.018	0.019	37.675	-0.204	-0.204	0.000	0.000	0.000	0.000
162	H	156	SER	0	-0.036	-0.030	41.081	0.105	0.105	0.000	0.000	0.000	0.000
163	H	157	TRP	0	0.008	0.002	43.895	-0.161	-0.161	0.000	0.000	0.000	0.000
164	H	158	LYS	1	0.808	0.891	47.504	-6.488	-6.488	0.000	0.000	0.000	0.000
165	H	159	TYR	0	0.027	-0.003	50.552	-0.033	-0.033	0.000	0.000	0.000	0.000
166	H	160	LYS	1	0.803	0.901	54.131	-5.281	-5.281	0.000	0.000	0.000	0.000
167	H	161	ASN	0	0.013	0.012	56.303	-0.128	-0.128	0.000	0.000	0.000	0.000
168	H	162	ASN	0	0.031	0.003	53.288	0.043	0.043	0.000	0.000	0.000	0.000
169	H	163	SER	0	0.020	0.018	48.522	-0.078	-0.078	0.000	0.000	0.000	0.000
170	H	164	ASP	-1	-0.877	-0.929	49.879	6.185	6.185	0.000	0.000	0.000	0.000
171	H	165	ILE	0	-0.010	-0.004	48.469	0.112	0.112	0.000	0.000	0.000	0.000
172	H	168	SER	0	-0.004	-0.018	45.468	0.075	0.075	0.000	0.000	0.000	0.000
173	H	169	SER	0	-0.030	-0.019	43.653	0.227	0.227	0.000	0.000	0.000	0.000
174	H	171	THR	0	-0.016	0.005	42.385	-0.216	-0.216	0.000	0.000	0.000	0.000
175	H	172	ARG	1	0.852	0.924	41.596	-6.838	-6.838	0.000	0.000	0.000	0.000
176	H	173	GLY	0	0.038	0.007	39.072	-0.108	-0.108	0.000	0.000	0.000	0.000
177	H	174	PHE	0	-0.021	-0.003	37.192	0.075	0.075	0.000	0.000	0.000	0.000
178	H	175	PRO	0	0.022	0.003	32.421	0.054	0.054	0.000	0.000	0.000	0.000
179	H	176	SER	0	-0.005	-0.004	32.441	-0.289	-0.289	0.000	0.000	0.000	0.000
180	H	177	VAL	0	-0.032	-0.009	32.852	0.263	0.263	0.000	0.000	0.000	0.000
181	H	178	LEU	0	0.029	0.014	30.043	-0.133	-0.133	0.000	0.000	0.000	0.000
182	H	179	ARG	1	0.886	0.928	33.004	-8.134	-8.134	0.000	0.000	0.000	0.000
183	H	180	GLY	0	0.039	0.002	35.462	0.168	0.168	0.000	0.000	0.000	0.000
184	H	183	GLY	0	0.005	0.014	34.802	-0.185	-0.185	0.000	0.000	0.000	0.000
185	H	184	LYS	1	0.816	0.890	35.799	-7.863	-7.863	0.000	0.000	0.000	0.000
186	H	185	TYR	0	0.022	0.022	29.043	0.152	0.152	0.000	0.000	0.000	0.000
187	H	186	ALA	0	-0.037	-0.034	35.950	-0.335	-0.335	0.000	0.000	0.000	0.000
188	H	187	ALA	0	0.016	0.012	36.641	0.298	0.298	0.000	0.000	0.000	0.000
189	H	188	THR	0	0.013	0.005	38.517	-0.193	-0.193	0.000	0.000	0.000	0.000
190	H	189	SER	0	-0.011	0.012	40.377	0.138	0.138	0.000	0.000	0.000	0.000
191	H	190	GLN	0	-0.005	-0.016	42.879	-0.033	-0.033	0.000	0.000	0.000	0.000
192	H	191	VAL	0	-0.034	-0.017	45.637	0.134	0.134	0.000	0.000	0.000	0.000
193	H	192	LEU	0	-0.002	0.010	48.271	-0.117	-0.117	0.000	0.000	0.000	0.000
194	H	193	LEU	0	0.028	0.017	50.244	0.092	0.092	0.000	0.000	0.000	0.000
195	H	194	PRO	0	-0.018	-0.012	52.639	-0.035	-0.035	0.000	0.000	0.000	0.000
196	H	195	SER	0	0.022	0.001	55.103	-0.108	-0.108	0.000	0.000	0.000	0.000
197	H	196	LYS	1	0.856	0.911	58.021	-5.155	-5.155	0.000	0.000	0.000	0.000
198	H	197	ASP	-1	-0.816	-0.897	59.213	5.291	5.291	0.000	0.000	0.000	0.000
199	H	198	VAL	0	-0.027	-0.004	60.394	0.070	0.070	0.000	0.000	0.000	0.000
200	H	199	MET	0	-0.004	-0.008	60.476	-0.127	-0.127	0.000	0.000	0.000	0.000
201	H	200	GLN	0	-0.007	0.011	61.857	0.121	0.121	0.000	0.000	0.000	0.000
202	H	201	GLY	0	-0.005	-0.009	60.474	-0.043	-0.043	0.000	0.000	0.000	0.000
203	H	202	THR	0	-0.087	-0.064	60.919	0.052	0.052	0.000	0.000	0.000	0.000
204	H	203	ASN	0	0.023	0.008	57.983	-0.048	-0.048	0.000	0.000	0.000	0.000
205	H	204	GLU	-1	-0.758	-0.853	59.788	5.264	5.264	0.000	0.000	0.000	0.000
206	H	205	HIS	0	-0.102	-0.053	55.962	-0.058	-0.058	0.000	0.000	0.000	0.000
207	H	206	VAL	0	0.028	0.029	52.107	0.020	0.020	0.000	0.000	0.000	0.000
208	H	207	VAL	0	-0.005	-0.004	50.546	-0.029	-0.029	0.000	0.000	0.000	0.000
209	H	209	LYS	1	0.907	0.951	44.064	-7.425	-7.425	0.000	0.000	0.000	0.000
210	H	211	VAL	0	-0.003	-0.001	41.257	0.190	0.190	0.000	0.000	0.000	0.000
211	H	212	GLN	0	-0.039	-0.020	39.449	-0.231	-0.231	0.000	0.000	0.000	0.000
212	H	213	HIS	1	0.846	0.901	35.032	-8.804	-8.804	0.000	0.000	0.000	0.000
213	H	214	PRO	0	0.018	0.028	33.558	-0.246	-0.246	0.000	0.000	0.000	0.000
214	H	215	ASN	0	0.026	0.008	36.776	-0.101	-0.101	0.000	0.000	0.000	0.000
215	H	216	GLY	0	0.060	0.031	39.439	0.090	0.090	0.000	0.000	0.000	0.000
216	H	217	ASN	0	0.008	0.009	42.187	0.112	0.112	0.000	0.000	0.000	0.000
217	H	218	LYS	1	0.852	0.912	43.740	-7.330	-7.330	0.000	0.000	0.000	0.000
218	H	220	GLU	-1	-0.800	-0.906	45.873	6.729	6.729	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.804	0.894	48.554	-6.197	-6.197	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.792	-0.872	50.881	6.029	6.029	0.000	0.000	0.000	0.000
221	H	223	VAL	0	-0.003	-0.011	50.401	0.042	0.042	0.000	0.000	0.000	0.000
222	H	223	PRO	0	0.028	0.021	53.832	-0.050	-0.050	0.000	0.000	0.000	0.000
223	H	223	LEU	0	0.016	0.016	55.665	0.118	0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)