FMO DATABASE

FMODB ID: M9MMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2312290.348625
FMO2-HF: Nuclear repulsion	2225422.676741
FMO2-HF: Total energy	-86867.671884
FMO2-MP2: Total energy	-87119.96084

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.
-50.324	-48.111	0.001	-0.747	-1.465	0.003

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 : -0.976 / q_NPA : -0.995

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	-0.015	-0.001	3.386	-5.655	-3.643	0.004	-0.647	-1.369	0.003
4	H	4	LEU	0	-0.026	-0.024	4.812	-2.824	-2.778	-0.001	-0.004	-0.040	0.000
5	H	5	VAL	0	0.047	0.033	8.312	-0.185	-0.185	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.820	-0.928	10.702	20.382	20.382	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.009	-0.005	14.425	0.078	0.078	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.037	-0.033	17.444	-0.489	-0.489	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.005	-0.003	20.934	-0.151	-0.151	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.047	0.018	22.833	0.456	0.456	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.028	-0.005	25.351	-0.186	-0.186	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.050	-0.030	28.769	-0.099	-0.099	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.036	0.032	31.355	-0.223	-0.223	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.000	-0.025	34.464	0.123	0.123	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.015	0.010	35.318	-0.171	-0.171	0.000	0.000	0.000	0.000
16	H	16	ARG	1	0.893	0.963	30.633	-9.982	-9.982	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.035	0.001	30.341	-0.071	-0.071	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.026	-0.011	25.322	0.083	0.083	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.966	1.002	22.110	-13.700	-13.700	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.014	0.027	19.586	0.318	0.318	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.051	-0.044	17.618	-0.537	-0.537	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.035	0.014	12.884	-0.093	-0.093	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.023	0.037	11.445	-0.846	-0.846	0.000	0.000	0.000	0.000
24	H	24	THR	0	-0.026	-0.022	8.897	1.668	1.668	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.012	-0.004	5.452	2.524	2.524	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.083	0.025	4.365	1.812	1.923	-0.001	-0.079	-0.031	0.000
27	H	27	PHE	0	-0.051	-0.029	4.675	-1.929	-1.885	-0.001	-0.017	-0.025	0.000
28	H	28	THR	0	0.046	0.028	7.436	0.403	0.403	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.035	0.013	11.140	-1.021	-1.021	0.000	0.000	0.000	0.000
30	H	30	ASP	-1	-0.900	-0.969	13.188	16.045	16.045	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.872	-0.939	13.593	16.083	16.083	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.064	-0.032	11.053	-0.364	-0.364	0.000	0.000	0.000	0.000
33	H	33	ALA	0	-0.002	0.021	15.270	0.034	0.034	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.005	0.029	11.799	0.701	0.701	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.000	0.001	16.371	-1.305	-1.305	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.012	0.000	16.937	1.082	1.082	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.001	-0.001	18.660	-0.842	-0.842	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.916	0.984	19.440	-10.695	-10.695	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.023	-0.005	20.489	-0.683	-0.683	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.008	0.013	23.092	0.164	0.164	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.004	-0.003	25.572	0.064	0.064	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.038	0.029	25.971	-0.456	-0.456	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.861	0.917	27.210	-10.555	-10.555	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.032	0.027	25.164	-0.147	-0.147	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.019	0.007	19.462	0.060	0.060	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.923	-0.959	23.418	10.523	10.523	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.003	-0.011	21.313	0.240	0.240	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.008	0.002	22.701	-0.506	-0.506	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.044	-0.052	22.630	-0.670	-0.670	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.044	0.025	21.092	0.632	0.632	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.054	-0.009	20.317	-0.647	-0.647	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.022	0.000	20.481	0.875	0.875	0.000	0.000	0.000	0.000
53	H	52	TRP	0	0.096	0.041	18.753	0.130	0.130	0.000	0.000	0.000	0.000
54	H	53	ASN	0	0.041	0.030	19.949	0.379	0.379	0.000	0.000	0.000	0.000
55	H	54	THR	0	-0.036	-0.043	22.688	-0.204	-0.204	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.013	0.004	24.367	-0.313	-0.313	0.000	0.000	0.000	0.000
57	H	56	THR	0	-0.013	-0.002	25.705	-0.334	-0.334	0.000	0.000	0.000	0.000
58	H	57	ILE	0	0.017	0.014	25.193	0.555	0.555	0.000	0.000	0.000	0.000
59	H	58	ILE	0	-0.021	-0.004	24.261	-0.469	-0.469	0.000	0.000	0.000	0.000
60	H	59	TYR	0	-0.010	-0.013	25.913	0.456	0.456	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.101	0.061	27.350	-0.278	-0.278	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.818	-0.928	29.018	8.995	8.995	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.052	-0.020	30.830	-0.093	-0.093	0.000	0.000	0.000	0.000
64	H	63	VAL	0	-0.034	-0.028	27.388	0.128	0.128	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.918	0.965	30.633	-9.505	-9.505	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.003	0.013	32.409	-0.247	-0.247	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.703	0.846	31.432	-9.866	-9.866	0.000	0.000	0.000	0.000
68	H	67	PHE	0	-0.003	-0.017	25.835	0.153	0.153	0.000	0.000	0.000	0.000
69	H	68	ILE	0	0.016	0.006	27.284	-0.196	-0.196	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.017	0.008	20.385	0.351	0.351	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.061	-0.031	22.307	-0.528	-0.528	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.868	0.944	16.893	-15.193	-15.193	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.879	-0.947	18.524	13.780	13.780	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.021	-0.006	17.363	0.985	0.985	0.000	0.000	0.000	0.000
75	H	74	ALA	0	0.015	0.021	16.985	0.806	0.806	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.905	0.957	16.924	-13.769	-13.769	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.005	0.017	12.147	1.591	1.591	0.000	0.000	0.000	0.000
78	H	77	SER	0	-0.008	-0.007	13.259	1.417	1.417	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.011	0.005	15.581	-1.026	-1.026	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.034	-0.044	17.173	0.413	0.413	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.034	0.008	20.144	-0.224	-0.224	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.005	-0.008	22.655	0.016	0.016	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.033	0.000	24.849	-0.171	-0.171	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.079	0.029	27.635	-0.067	-0.067	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.023	-0.010	31.361	-0.124	-0.124	0.000	0.000	0.000	0.000
86	H	82	LEU	0	0.015	0.015	28.339	-0.015	-0.015	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.988	0.983	31.971	-9.213	-9.213	0.000	0.000	0.000	0.000
88	H	84	VAL	0	0.038	0.015	32.106	0.262	0.262	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.925	-0.974	32.155	8.964	8.964	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.834	-0.884	28.508	10.430	10.430	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.032	-0.014	27.409	0.492	0.492	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.005	-0.010	24.495	-0.165	-0.165	0.000	0.000	0.000	0.000
93	H	89	LEU	0	-0.012	0.007	18.278	-0.050	-0.050	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.051	-0.054	19.884	-0.228	-0.228	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.018	0.019	14.979	0.076	0.076	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.034	-0.002	13.150	0.972	0.972	0.000	0.000	0.000	0.000
97	H	94	LYS	1	0.829	0.934	8.833	-24.359	-24.359	0.000	0.000	0.000	0.000
98	H	95	THR	0	-0.042	-0.033	12.743	0.092	0.092	0.000	0.000	0.000	0.000
99	H	96	ARG	1	0.935	0.941	11.022	-18.364	-18.364	0.000	0.000	0.000	0.000
100	H	97	SER	0	-0.002	0.004	14.745	-0.468	-0.468	0.000	0.000	0.000	0.000
101	H	98	TYR	0	0.030	0.006	13.222	0.190	0.190	0.000	0.000	0.000	0.000
102	H	99	VAL	0	-0.006	0.006	19.666	-0.362	-0.362	0.000	0.000	0.000	0.000
103	H	100	VAL	0	0.015	0.003	23.204	0.218	0.218	0.000	0.000	0.000	0.000
104	H	100	ALA	0	0.004	0.003	25.518	0.100	0.100	0.000	0.000	0.000	0.000
105	H	100	ALA	0	-0.012	-0.006	21.717	-0.120	-0.120	0.000	0.000	0.000	0.000
106	H	100	GLU	-1	-0.920	-0.950	23.472	10.929	10.929	0.000	0.000	0.000	0.000
107	H	100	TYR	0	-0.055	-0.045	19.213	0.321	0.321	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.071	0.044	14.506	0.243	0.243	0.000	0.000	0.000	0.000
109	H	100	PHE	0	-0.024	-0.028	14.993	0.629	0.629	0.000	0.000	0.000	0.000
110	H	101	HIS	0	0.024	0.023	9.001	-0.267	-0.267	0.000	0.000	0.000	0.000
111	H	102	TYR	0	0.028	0.008	4.844	0.765	0.765	0.000	0.000	0.000	0.000
112	H	103	TRP	0	0.029	0.003	9.778	-2.035	-2.035	0.000	0.000	0.000	0.000
113	H	104	GLY	0	0.025	0.028	9.939	2.327	2.327	0.000	0.000	0.000	0.000
114	H	105	GLN	0	0.002	-0.006	11.207	0.459	0.459	0.000	0.000	0.000	0.000
115	H	106	GLY	0	-0.001	-0.003	12.781	-1.422	-1.422	0.000	0.000	0.000	0.000
116	H	107	ILE	0	-0.036	-0.003	15.942	-0.267	-0.267	0.000	0.000	0.000	0.000
117	H	108	LEU	0	0.000	-0.004	18.375	-0.528	-0.528	0.000	0.000	0.000	0.000
118	H	109	VAL	0	-0.022	0.008	22.051	-0.137	-0.137	0.000	0.000	0.000	0.000
119	H	110	THR	0	-0.016	-0.027	25.102	-0.184	-0.184	0.000	0.000	0.000	0.000
120	H	111	VAL	0	0.015	0.018	28.460	-0.138	-0.138	0.000	0.000	0.000	0.000
121	H	112	SER	0	-0.019	-0.021	31.525	-0.162	-0.162	0.000	0.000	0.000	0.000
122	H	113	SER	0	0.027	0.003	34.840	0.020	0.020	0.000	0.000	0.000	0.000
123	H	114	GLY	0	0.006	0.016	37.333	0.047	0.047	0.000	0.000	0.000	0.000
124	H	115	SER	0	0.014	0.004	34.836	0.098	0.098	0.000	0.000	0.000	0.000
125	H	116	ALA	0	0.008	0.001	35.874	0.122	0.122	0.000	0.000	0.000	0.000
126	H	117	SER	0	-0.046	-0.021	37.385	-0.267	-0.267	0.000	0.000	0.000	0.000
127	H	118	ALA	0	0.000	-0.013	40.088	0.102	0.102	0.000	0.000	0.000	0.000
128	H	119	PRO	0	0.004	0.015	40.867	-0.085	-0.085	0.000	0.000	0.000	0.000
129	H	120	THR	0	-0.028	-0.016	42.770	-0.222	-0.222	0.000	0.000	0.000	0.000
130	H	121	LEU	0	-0.062	-0.035	45.342	0.078	0.078	0.000	0.000	0.000	0.000
131	H	122	PHE	0	0.014	0.003	47.128	-0.185	-0.185	0.000	0.000	0.000	0.000
132	H	123	PRO	0	-0.017	-0.008	48.493	0.113	0.113	0.000	0.000	0.000	0.000
133	H	124	LEU	0	-0.001	-0.001	46.566	-0.032	-0.032	0.000	0.000	0.000	0.000
134	H	125	VAL	0	0.031	-0.001	50.883	0.005	0.005	0.000	0.000	0.000	0.000
135	H	126	SER	0	-0.023	0.007	52.925	-0.009	-0.009	0.000	0.000	0.000	0.000
136	H	127	CYS	0	0.005	-0.001	54.685	-0.111	-0.111	0.000	0.000	0.000	0.000
137	H	128	GLU	-1	-0.956	-0.971	57.543	5.122	5.122	0.000	0.000	0.000	0.000
138	H	129	ASN	0	0.019	-0.023	55.675	-0.100	-0.100	0.000	0.000	0.000	0.000
139	H	130	SER	0	0.014	-0.007	59.095	0.025	0.025	0.000	0.000	0.000	0.000
140	H	133	ASN	0	-0.001	0.018	59.776	0.066	0.066	0.000	0.000	0.000	0.000
141	H	134	PRO	0	-0.012	0.017	59.426	0.011	0.011	0.000	0.000	0.000	0.000
142	H	135	SER	0	0.023	0.012	54.802	0.099	0.099	0.000	0.000	0.000	0.000
143	H	136	SER	0	0.023	0.006	52.501	-0.081	-0.081	0.000	0.000	0.000	0.000
144	H	137	THR	0	-0.008	-0.015	54.491	0.032	0.032	0.000	0.000	0.000	0.000
145	H	138	VAL	0	-0.028	-0.014	51.567	0.105	0.105	0.000	0.000	0.000	0.000
146	H	139	ALA	0	-0.009	0.006	51.629	0.105	0.105	0.000	0.000	0.000	0.000
147	H	140	VAL	0	-0.003	0.001	51.518	-0.053	-0.053	0.000	0.000	0.000	0.000
148	H	141	GLY	0	0.018	0.001	47.914	0.112	0.112	0.000	0.000	0.000	0.000
149	H	142	CYS	0	-0.085	-0.028	45.769	0.062	0.062	0.000	0.000	0.000	0.000
150	H	143	LEU	0	0.027	0.014	42.968	0.205	0.205	0.000	0.000	0.000	0.000
151	H	144	ALA	0	0.020	0.009	41.429	-0.130	-0.130	0.000	0.000	0.000	0.000
152	H	145	GLN	0	-0.012	-0.019	41.116	0.120	0.120	0.000	0.000	0.000	0.000
153	H	146	ASP	-1	-0.909	-0.960	40.988	7.350	7.350	0.000	0.000	0.000	0.000
154	H	147	PHE	0	0.026	0.028	35.069	-0.054	-0.054	0.000	0.000	0.000	0.000
155	H	148	LEU	0	-0.044	0.014	33.257	0.171	0.171	0.000	0.000	0.000	0.000
156	H	149	PRO	0	0.073	0.027	31.237	-0.205	-0.205	0.000	0.000	0.000	0.000
157	H	150	ASP	-1	-0.813	-0.941	29.746	10.407	10.407	0.000	0.000	0.000	0.000
158	H	151	SER	0	-0.039	-0.002	31.379	-0.171	-0.171	0.000	0.000	0.000	0.000
159	H	152	ILE	0	0.000	-0.005	33.153	-0.299	-0.299	0.000	0.000	0.000	0.000
160	H	153	THR	0	-0.012	-0.012	35.636	0.203	0.203	0.000	0.000	0.000	0.000
161	H	154	PHE	0	0.005	0.014	38.016	-0.190	-0.190	0.000	0.000	0.000	0.000
162	H	156	SER	0	-0.030	-0.035	41.427	0.100	0.100	0.000	0.000	0.000	0.000
163	H	157	TRP	0	0.013	0.020	44.240	-0.153	-0.153	0.000	0.000	0.000	0.000
164	H	158	LYS	1	0.918	0.971	47.660	-6.386	-6.386	0.000	0.000	0.000	0.000
165	H	159	TYR	0	0.031	0.001	50.512	-0.081	-0.081	0.000	0.000	0.000	0.000
166	H	160	LYS	1	0.901	0.969	53.962	-5.271	-5.271	0.000	0.000	0.000	0.000
167	H	161	ASN	0	0.037	0.017	56.496	-0.040	-0.040	0.000	0.000	0.000	0.000
168	H	162	ASN	0	0.003	-0.011	53.414	0.031	0.031	0.000	0.000	0.000	0.000
169	H	163	SER	0	0.005	0.007	49.158	-0.048	-0.048	0.000	0.000	0.000	0.000
170	H	164	ASP	-1	-0.886	-0.935	50.186	6.076	6.076	0.000	0.000	0.000	0.000
171	H	165	ILE	0	0.008	0.001	48.302	0.149	0.149	0.000	0.000	0.000	0.000
172	H	168	SER	0	-0.016	-0.001	45.525	0.050	0.050	0.000	0.000	0.000	0.000
173	H	169	SER	0	-0.023	-0.019	43.720	0.181	0.181	0.000	0.000	0.000	0.000
174	H	171	THR	0	-0.064	-0.039	42.317	-0.141	-0.141	0.000	0.000	0.000	0.000
175	H	172	ARG	1	0.927	0.985	41.500	-6.833	-6.833	0.000	0.000	0.000	0.000
176	H	173	GLY	0	0.038	0.007	38.433	-0.073	-0.073	0.000	0.000	0.000	0.000
177	H	174	PHE	0	-0.024	-0.015	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
178	H	175	PRO	0	0.028	0.010	32.490	0.075	0.075	0.000	0.000	0.000	0.000
179	H	176	SER	0	-0.010	-0.001	33.106	-0.273	-0.273	0.000	0.000	0.000	0.000
180	H	177	VAL	0	-0.016	-0.004	33.228	0.252	0.252	0.000	0.000	0.000	0.000
181	H	178	LEU	0	0.026	0.008	30.527	-0.070	-0.070	0.000	0.000	0.000	0.000
182	H	179	ARG	1	0.964	0.985	33.655	-7.793	-7.793	0.000	0.000	0.000	0.000
183	H	180	GLY	0	0.050	0.003	35.965	0.181	0.181	0.000	0.000	0.000	0.000
184	H	183	GLY	0	-0.013	-0.004	35.533	-0.185	-0.185	0.000	0.000	0.000	0.000
185	H	184	LYS	1	0.865	0.934	36.551	-7.701	-7.701	0.000	0.000	0.000	0.000
186	H	185	TYR	0	0.027	0.030	29.919	0.169	0.169	0.000	0.000	0.000	0.000
187	H	186	ALA	0	-0.042	-0.036	36.502	-0.287	-0.287	0.000	0.000	0.000	0.000
188	H	187	ALA	0	0.034	0.014	37.103	0.232	0.232	0.000	0.000	0.000	0.000
189	H	188	THR	0	0.012	0.011	39.043	-0.136	-0.136	0.000	0.000	0.000	0.000
190	H	189	SER	0	-0.016	0.013	40.678	0.129	0.129	0.000	0.000	0.000	0.000
191	H	190	GLN	0	0.051	0.023	42.947	-0.019	-0.019	0.000	0.000	0.000	0.000
192	H	191	VAL	0	-0.034	-0.021	45.243	0.144	0.144	0.000	0.000	0.000	0.000
193	H	192	LEU	0	-0.013	0.000	47.957	-0.094	-0.094	0.000	0.000	0.000	0.000
194	H	193	LEU	0	0.005	-0.005	50.040	0.060	0.060	0.000	0.000	0.000	0.000
195	H	194	PRO	0	0.000	0.001	52.701	-0.046	-0.046	0.000	0.000	0.000	0.000
196	H	195	SER	0	0.038	0.023	55.343	-0.130	-0.130	0.000	0.000	0.000	0.000
197	H	196	LYS	1	0.939	0.959	58.135	-5.112	-5.112	0.000	0.000	0.000	0.000
198	H	197	ASP	-1	-0.840	-0.916	59.224	5.299	5.299	0.000	0.000	0.000	0.000
199	H	198	VAL	0	-0.018	-0.002	60.525	0.064	0.064	0.000	0.000	0.000	0.000
200	H	199	MET	0	-0.009	-0.010	60.229	-0.111	-0.111	0.000	0.000	0.000	0.000
201	H	200	GLN	0	-0.015	0.008	61.890	0.122	0.122	0.000	0.000	0.000	0.000
202	H	201	GLY	0	-0.032	-0.032	60.865	-0.047	-0.047	0.000	0.000	0.000	0.000
203	H	202	THR	0	0.014	0.008	61.492	0.062	0.062	0.000	0.000	0.000	0.000
204	H	203	ASN	0	0.002	-0.002	58.536	-0.010	-0.010	0.000	0.000	0.000	0.000
205	H	204	GLU	-1	-0.922	-0.980	60.158	5.036	5.036	0.000	0.000	0.000	0.000
206	H	205	HIS	0	-0.080	-0.040	56.198	-0.075	-0.075	0.000	0.000	0.000	0.000
207	H	206	VAL	0	-0.040	0.007	51.828	0.035	0.035	0.000	0.000	0.000	0.000
208	H	207	VAL	0	0.030	0.017	51.013	0.004	0.004	0.000	0.000	0.000	0.000
209	H	209	LYS	1	0.937	0.971	45.039	-7.226	-7.226	0.000	0.000	0.000	0.000
210	H	211	VAL	0	-0.006	-0.004	41.870	0.159	0.159	0.000	0.000	0.000	0.000
211	H	212	GLN	0	-0.053	-0.015	39.773	-0.056	-0.056	0.000	0.000	0.000	0.000
212	H	213	HIS	1	0.899	0.942	36.012	-8.486	-8.486	0.000	0.000	0.000	0.000
213	H	214	PRO	0	-0.005	0.021	34.647	-0.239	-0.239	0.000	0.000	0.000	0.000
214	H	215	ASN	0	-0.004	-0.010	37.850	0.054	0.054	0.000	0.000	0.000	0.000
215	H	216	GLY	0	0.083	0.035	40.400	0.040	0.040	0.000	0.000	0.000	0.000
216	H	217	ASN	0	0.011	0.001	42.559	0.195	0.195	0.000	0.000	0.000	0.000
217	H	218	LYS	1	0.935	0.960	44.714	-6.898	-6.898	0.000	0.000	0.000	0.000
218	H	220	GLU	-1	-0.862	-0.951	46.632	6.520	6.520	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.867	0.950	49.294	-6.126	-6.126	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.881	-0.937	51.219	5.918	5.918	0.000	0.000	0.000	0.000
221	H	223	VAL	0	-0.023	-0.032	50.653	0.025	0.025	0.000	0.000	0.000	0.000
222	H	223	PRO	0	0.047	0.028	53.998	-0.067	-0.067	0.000	0.000	0.000	0.000
223	H	223	LEU	0	0.032	0.022	56.008	0.092	0.092	0.000	0.000	0.000	0.000

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