FMO DATABASE

FMODB ID: 7MJJK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2312209.189251
FMO2-HF: Nuclear repulsion	2225340.24832
FMO2-HF: Total energy	-86868.94093
FMO2-MP2: Total energy	-87121.159772

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.
-78.242	-76.254	9.712	-5.954	-5.743	0.064

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 : -0.900 / q_NPA : -0.939

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	-0.041	-0.023	1.810	-31.319	-29.779	9.717	-5.836	-5.421	0.064
4	H	4	LEU	0	-0.040	-0.025	4.928	-5.130	-5.081	-0.001	-0.009	-0.040	0.000
5	H	5	VAL	0	0.054	0.033	7.448	-0.300	-0.300	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.793	-0.911	10.032	21.230	21.230	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.004	-0.007	13.801	0.026	0.026	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.041	-0.013	16.568	-0.502	-0.502	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.000	-0.001	20.178	-0.167	-0.167	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.047	0.017	21.910	0.501	0.501	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.036	-0.005	24.428	-0.202	-0.202	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.047	-0.032	28.095	-0.085	-0.085	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.029	0.033	30.542	-0.203	-0.203	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.002	-0.020	33.802	0.107	0.107	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.023	0.008	34.859	-0.180	-0.180	0.000	0.000	0.000	0.000
16	H	16	ARG	1	0.913	0.969	29.094	-10.266	-10.266	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.029	-0.009	29.822	-0.061	-0.061	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.034	-0.017	24.702	0.076	0.076	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.941	0.988	20.403	-14.259	-14.259	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.006	0.005	19.215	0.375	0.375	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.018	-0.025	16.920	-0.789	-0.789	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.039	0.006	12.831	-0.051	-0.051	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.016	0.037	10.837	-1.089	-1.089	0.000	0.000	0.000	0.000
24	H	24	THR	0	-0.007	-0.009	9.031	1.701	1.701	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.004	-0.009	5.195	2.497	2.623	-0.001	-0.005	-0.119	0.000
26	H	26	GLY	0	0.081	0.023	4.644	2.559	2.679	-0.001	-0.082	-0.036	0.000
27	H	27	PHE	0	-0.043	-0.030	4.948	-3.023	-2.983	-0.001	-0.016	-0.022	0.000
28	H	28	THR	0	0.035	0.026	7.685	0.666	0.666	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.038	0.015	11.414	-1.047	-1.047	0.000	0.000	0.000	0.000
30	H	30	ASP	-1	-0.858	-0.940	13.373	15.610	15.610	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.877	-0.935	13.448	16.076	16.076	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.068	-0.053	10.471	0.112	0.112	0.000	0.000	0.000	0.000
33	H	33	ALA	0	0.004	0.025	14.966	0.141	0.141	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.012	0.018	12.046	0.758	0.758	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.004	0.003	16.341	-1.372	-1.372	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.010	0.001	16.845	1.215	1.215	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.003	-0.004	18.250	-0.918	-0.918	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.863	0.951	19.094	-10.866	-10.866	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.011	-0.003	20.451	-0.739	-0.739	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.024	0.022	22.592	0.173	0.173	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.000	-0.006	25.236	0.082	0.082	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.026	0.022	25.660	-0.489	-0.489	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.856	0.916	26.845	-10.658	-10.658	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.035	0.022	24.775	-0.145	-0.145	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.016	0.009	18.998	0.063	0.063	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.891	-0.951	22.914	10.697	10.697	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.002	-0.005	21.224	0.282	0.282	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.029	-0.010	22.447	-0.526	-0.526	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.043	-0.049	22.488	-0.684	-0.684	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.040	0.022	21.117	0.665	0.665	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.058	-0.020	20.504	-0.663	-0.663	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.014	-0.001	20.389	0.819	0.819	0.000	0.000	0.000	0.000
53	H	52	TRP	0	0.085	0.035	18.747	0.194	0.194	0.000	0.000	0.000	0.000
54	H	53	ASN	0	0.040	0.023	19.840	0.446	0.446	0.000	0.000	0.000	0.000
55	H	54	THR	0	-0.039	-0.033	22.636	-0.223	-0.223	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.018	0.000	24.449	-0.298	-0.298	0.000	0.000	0.000	0.000
57	H	56	THR	0	0.003	0.003	25.359	-0.369	-0.369	0.000	0.000	0.000	0.000
58	H	57	ILE	0	0.012	0.014	25.031	0.574	0.574	0.000	0.000	0.000	0.000
59	H	58	ILE	0	-0.013	0.002	24.191	-0.473	-0.473	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.004	0.003	25.926	0.525	0.525	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.100	0.056	27.065	-0.308	-0.308	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.759	-0.898	28.835	9.187	9.187	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.062	-0.015	30.292	-0.121	-0.121	0.000	0.000	0.000	0.000
64	H	63	VAL	0	-0.052	-0.038	27.245	0.154	0.154	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.870	0.927	30.528	-9.559	-9.559	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.007	0.009	32.385	-0.255	-0.255	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.705	0.830	31.065	-10.010	-10.010	0.000	0.000	0.000	0.000
68	H	67	PHE	0	-0.006	-0.020	26.035	0.151	0.151	0.000	0.000	0.000	0.000
69	H	68	ILE	0	0.026	0.010	27.275	-0.201	-0.201	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.017	0.010	20.464	0.400	0.400	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.056	-0.031	22.485	-0.572	-0.572	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.861	0.935	16.658	-15.452	-15.452	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.822	-0.906	18.796	13.994	13.994	0.000	0.000	0.000	0.000
74	H	73	ASN	0	-0.006	-0.020	17.889	1.016	1.016	0.000	0.000	0.000	0.000
75	H	74	ALA	0	0.015	0.018	17.396	0.822	0.822	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.839	0.910	17.002	-14.078	-14.078	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.021	0.007	12.427	1.959	1.959	0.000	0.000	0.000	0.000
78	H	77	SER	0	-0.011	-0.008	13.311	1.501	1.501	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.010	0.002	15.632	-1.136	-1.136	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.030	-0.041	17.318	0.162	0.162	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.037	0.012	20.078	-0.246	-0.246	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.002	-0.005	22.585	0.139	0.139	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.012	0.004	24.607	-0.219	-0.219	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.057	0.026	27.384	-0.145	-0.145	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.005	0.003	31.101	-0.123	-0.123	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.001	0.011	27.808	-0.014	-0.014	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.973	0.978	31.650	-9.399	-9.399	0.000	0.000	0.000	0.000
88	H	84	VAL	0	0.033	0.024	31.748	0.279	0.279	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.873	-0.953	31.775	9.213	9.213	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.833	-0.864	28.198	10.642	10.642	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.006	0.002	27.104	0.558	0.558	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.011	-0.001	24.139	-0.169	-0.169	0.000	0.000	0.000	0.000
93	H	89	LEU	0	-0.015	0.004	17.859	-0.018	-0.018	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.039	-0.046	19.646	-0.259	-0.259	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.009	0.013	14.665	0.153	0.153	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.028	-0.001	12.894	1.105	1.105	0.000	0.000	0.000	0.000
97	H	94	LYS	1	0.829	0.939	8.429	-23.744	-23.744	0.000	0.000	0.000	0.000
98	H	95	THR	0	-0.037	-0.022	12.724	-0.032	-0.032	0.000	0.000	0.000	0.000
99	H	96	ARG	1	0.924	0.934	10.507	-17.582	-17.582	0.000	0.000	0.000	0.000
100	H	97	SER	0	-0.007	0.001	13.947	-0.478	-0.478	0.000	0.000	0.000	0.000
101	H	98	TYR	0	0.064	0.030	12.934	0.484	0.484	0.000	0.000	0.000	0.000
102	H	99	VAL	0	-0.001	0.008	19.078	-0.339	-0.339	0.000	0.000	0.000	0.000
103	H	100	VAL	0	0.012	0.003	22.568	0.221	0.221	0.000	0.000	0.000	0.000
104	H	100	ALA	0	0.002	0.004	24.931	0.116	0.116	0.000	0.000	0.000	0.000
105	H	100	ALA	0	-0.013	-0.003	20.873	-0.127	-0.127	0.000	0.000	0.000	0.000
106	H	100	GLU	-1	-0.912	-0.949	22.754	10.911	10.911	0.000	0.000	0.000	0.000
107	H	100	TYR	0	-0.052	-0.047	18.768	0.377	0.377	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.065	0.049	13.842	0.180	0.180	0.000	0.000	0.000	0.000
109	H	100	PHE	0	-0.017	-0.023	14.968	0.533	0.533	0.000	0.000	0.000	0.000
110	H	101	HIS	0	0.009	0.011	8.237	-0.326	-0.326	0.000	0.000	0.000	0.000
111	H	102	TYR	0	0.024	0.006	4.414	-0.218	-0.105	-0.001	-0.006	-0.105	0.000
112	H	103	TRP	0	0.025	0.002	9.765	-2.162	-2.162	0.000	0.000	0.000	0.000
113	H	104	GLY	0	0.039	0.035	9.419	2.780	2.780	0.000	0.000	0.000	0.000
114	H	105	GLN	0	-0.043	-0.032	10.879	0.639	0.639	0.000	0.000	0.000	0.000
115	H	106	GLY	0	0.008	0.000	12.346	-1.657	-1.657	0.000	0.000	0.000	0.000
116	H	107	ILE	0	-0.047	-0.008	15.468	-0.271	-0.271	0.000	0.000	0.000	0.000
117	H	108	LEU	0	0.004	-0.001	17.680	-0.579	-0.579	0.000	0.000	0.000	0.000
118	H	109	VAL	0	-0.015	0.005	21.349	-0.145	-0.145	0.000	0.000	0.000	0.000
119	H	110	THR	0	-0.031	-0.032	24.447	-0.190	-0.190	0.000	0.000	0.000	0.000
120	H	111	VAL	0	0.016	0.011	27.750	-0.139	-0.139	0.000	0.000	0.000	0.000
121	H	112	SER	0	0.005	-0.005	30.894	-0.088	-0.088	0.000	0.000	0.000	0.000
122	H	113	SER	0	0.029	0.000	34.125	0.033	0.033	0.000	0.000	0.000	0.000
123	H	114	GLY	0	-0.002	0.014	36.433	0.049	0.049	0.000	0.000	0.000	0.000
124	H	115	SER	0	0.018	-0.001	33.672	0.103	0.103	0.000	0.000	0.000	0.000
125	H	116	ALA	0	0.021	0.012	34.823	0.118	0.118	0.000	0.000	0.000	0.000
126	H	117	SER	0	-0.051	-0.023	36.237	-0.290	-0.290	0.000	0.000	0.000	0.000
127	H	118	ALA	0	0.010	-0.011	39.119	0.100	0.100	0.000	0.000	0.000	0.000
128	H	119	PRO	0	0.026	0.025	39.895	-0.112	-0.112	0.000	0.000	0.000	0.000
129	H	120	THR	0	-0.049	-0.022	41.999	-0.236	-0.236	0.000	0.000	0.000	0.000
130	H	121	LEU	0	-0.057	-0.028	44.408	0.095	0.095	0.000	0.000	0.000	0.000
131	H	122	PHE	0	0.035	0.013	46.542	-0.169	-0.169	0.000	0.000	0.000	0.000
132	H	123	PRO	0	-0.003	0.003	48.183	0.117	0.117	0.000	0.000	0.000	0.000
133	H	124	LEU	0	-0.013	-0.006	46.591	-0.033	-0.033	0.000	0.000	0.000	0.000
134	H	125	VAL	0	0.020	-0.005	50.779	0.003	0.003	0.000	0.000	0.000	0.000
135	H	126	SER	0	-0.026	0.001	52.760	0.005	0.005	0.000	0.000	0.000	0.000
136	H	127	CYS	0	0.021	0.009	54.618	-0.109	-0.109	0.000	0.000	0.000	0.000
137	H	128	GLU	-1	-0.969	-0.976	57.540	5.178	5.178	0.000	0.000	0.000	0.000
138	H	129	ASN	0	0.000	-0.032	55.688	-0.101	-0.101	0.000	0.000	0.000	0.000
139	H	130	SER	0	0.040	0.017	59.048	0.026	0.026	0.000	0.000	0.000	0.000
140	H	133	ASN	0	-0.007	0.014	59.711	0.064	0.064	0.000	0.000	0.000	0.000
141	H	134	PRO	0	0.007	0.021	59.562	0.010	0.010	0.000	0.000	0.000	0.000
142	H	135	SER	0	0.012	0.012	54.747	0.104	0.104	0.000	0.000	0.000	0.000
143	H	136	SER	0	0.028	0.008	52.339	-0.084	-0.084	0.000	0.000	0.000	0.000
144	H	137	THR	0	-0.014	-0.032	54.469	0.035	0.035	0.000	0.000	0.000	0.000
145	H	138	VAL	0	-0.014	-0.008	51.385	0.106	0.106	0.000	0.000	0.000	0.000
146	H	139	ALA	0	-0.014	0.000	51.664	0.111	0.111	0.000	0.000	0.000	0.000
147	H	140	VAL	0	-0.002	0.006	51.558	-0.053	-0.053	0.000	0.000	0.000	0.000
148	H	141	GLY	0	0.016	0.002	47.887	0.114	0.114	0.000	0.000	0.000	0.000
149	H	142	CYS	0	-0.068	-0.021	45.743	0.070	0.070	0.000	0.000	0.000	0.000
150	H	143	LEU	0	0.026	0.016	42.663	0.203	0.203	0.000	0.000	0.000	0.000
151	H	144	ALA	0	0.026	0.012	41.011	-0.134	-0.134	0.000	0.000	0.000	0.000
152	H	145	GLN	0	0.024	0.001	40.617	0.245	0.245	0.000	0.000	0.000	0.000
153	H	146	ASP	-1	-0.800	-0.886	40.446	7.458	7.458	0.000	0.000	0.000	0.000
154	H	147	PHE	0	-0.025	0.007	34.670	-0.070	-0.070	0.000	0.000	0.000	0.000
155	H	148	LEU	0	-0.043	0.009	32.310	0.168	0.168	0.000	0.000	0.000	0.000
156	H	149	PRO	0	0.076	0.032	30.319	-0.211	-0.211	0.000	0.000	0.000	0.000
157	H	150	ASP	-1	-0.782	-0.909	29.402	10.651	10.651	0.000	0.000	0.000	0.000
158	H	151	SER	0	-0.046	-0.024	30.360	-0.198	-0.198	0.000	0.000	0.000	0.000
159	H	152	ILE	0	-0.012	-0.008	32.457	-0.309	-0.309	0.000	0.000	0.000	0.000
160	H	153	THR	0	-0.019	-0.014	35.213	0.204	0.204	0.000	0.000	0.000	0.000
161	H	154	PHE	0	0.007	0.011	37.586	-0.189	-0.189	0.000	0.000	0.000	0.000
162	H	156	SER	0	-0.025	-0.028	41.063	0.102	0.102	0.000	0.000	0.000	0.000
163	H	157	TRP	0	0.015	0.013	43.936	-0.163	-0.163	0.000	0.000	0.000	0.000
164	H	158	LYS	1	0.811	0.895	47.431	-6.450	-6.450	0.000	0.000	0.000	0.000
165	H	159	TYR	0	0.022	-0.006	50.231	-0.055	-0.055	0.000	0.000	0.000	0.000
166	H	160	LYS	1	0.840	0.932	53.746	-5.291	-5.291	0.000	0.000	0.000	0.000
167	H	161	ASN	0	0.028	0.016	56.296	-0.092	-0.092	0.000	0.000	0.000	0.000
168	H	162	ASN	0	0.000	-0.012	53.299	0.031	0.031	0.000	0.000	0.000	0.000
169	H	163	SER	0	0.015	0.009	48.954	-0.057	-0.057	0.000	0.000	0.000	0.000
170	H	164	ASP	-1	-0.885	-0.934	50.072	6.148	6.148	0.000	0.000	0.000	0.000
171	H	165	ILE	0	0.008	0.000	48.195	0.151	0.151	0.000	0.000	0.000	0.000
172	H	168	SER	0	-0.006	0.001	45.327	0.057	0.057	0.000	0.000	0.000	0.000
173	H	169	SER	0	-0.012	-0.015	43.623	0.210	0.210	0.000	0.000	0.000	0.000
174	H	171	THR	0	-0.072	-0.041	42.317	-0.173	-0.173	0.000	0.000	0.000	0.000
175	H	172	ARG	1	0.888	0.971	41.448	-6.878	-6.878	0.000	0.000	0.000	0.000
176	H	173	GLY	0	0.038	0.014	38.447	-0.070	-0.070	0.000	0.000	0.000	0.000
177	H	174	PHE	0	-0.018	-0.013	37.031	-0.009	-0.009	0.000	0.000	0.000	0.000
178	H	175	PRO	0	0.032	0.010	32.346	0.080	0.080	0.000	0.000	0.000	0.000
179	H	176	SER	0	-0.010	-0.002	32.814	-0.294	-0.294	0.000	0.000	0.000	0.000
180	H	177	VAL	0	-0.026	-0.013	33.066	0.258	0.258	0.000	0.000	0.000	0.000
181	H	178	LEU	0	0.015	0.011	30.296	-0.081	-0.081	0.000	0.000	0.000	0.000
182	H	179	ARG	1	0.906	0.941	33.335	-7.939	-7.939	0.000	0.000	0.000	0.000
183	H	180	GLY	0	0.051	0.007	35.428	0.195	0.195	0.000	0.000	0.000	0.000
184	H	183	GLY	0	0.004	0.008	34.891	-0.189	-0.189	0.000	0.000	0.000	0.000
185	H	184	LYS	1	0.818	0.886	35.907	-7.793	-7.793	0.000	0.000	0.000	0.000
186	H	185	TYR	0	0.023	0.028	29.046	0.127	0.127	0.000	0.000	0.000	0.000
187	H	186	ALA	0	-0.040	-0.034	35.972	-0.299	-0.299	0.000	0.000	0.000	0.000
188	H	187	ALA	0	0.029	0.015	36.853	0.241	0.241	0.000	0.000	0.000	0.000
189	H	188	THR	0	0.012	0.008	38.830	-0.148	-0.148	0.000	0.000	0.000	0.000
190	H	189	SER	0	-0.004	0.019	40.623	0.138	0.138	0.000	0.000	0.000	0.000
191	H	190	GLN	0	0.031	0.018	42.938	-0.061	-0.061	0.000	0.000	0.000	0.000
192	H	191	VAL	0	-0.024	-0.017	45.260	0.139	0.139	0.000	0.000	0.000	0.000
193	H	192	LEU	0	-0.012	0.000	47.967	-0.095	-0.095	0.000	0.000	0.000	0.000
194	H	193	LEU	0	0.027	-0.002	50.016	0.063	0.063	0.000	0.000	0.000	0.000
195	H	194	PRO	0	-0.021	-0.006	52.679	-0.046	-0.046	0.000	0.000	0.000	0.000
196	H	195	SER	0	0.023	-0.004	55.258	-0.115	-0.115	0.000	0.000	0.000	0.000
197	H	196	LYS	1	0.930	0.961	58.083	-5.142	-5.142	0.000	0.000	0.000	0.000
198	H	197	ASP	-1	-0.812	-0.892	59.111	5.304	5.304	0.000	0.000	0.000	0.000
199	H	198	VAL	0	-0.022	-0.002	60.452	0.069	0.069	0.000	0.000	0.000	0.000
200	H	199	MET	0	0.003	-0.001	60.341	-0.122	-0.122	0.000	0.000	0.000	0.000
201	H	200	GLN	0	-0.022	0.004	61.801	0.124	0.124	0.000	0.000	0.000	0.000
202	H	201	GLY	0	-0.018	-0.021	60.770	-0.049	-0.049	0.000	0.000	0.000	0.000
203	H	202	THR	0	-0.026	-0.040	61.448	0.051	0.051	0.000	0.000	0.000	0.000
204	H	203	ASN	0	0.000	0.001	58.318	-0.038	-0.038	0.000	0.000	0.000	0.000
205	H	204	GLU	-1	-0.801	-0.886	60.054	5.122	5.122	0.000	0.000	0.000	0.000
206	H	205	HIS	0	-0.092	-0.049	55.843	-0.077	-0.077	0.000	0.000	0.000	0.000
207	H	206	VAL	0	-0.034	0.011	51.856	0.037	0.037	0.000	0.000	0.000	0.000
208	H	207	VAL	0	0.026	0.012	50.542	0.003	0.003	0.000	0.000	0.000	0.000
209	H	209	LYS	1	0.952	0.983	44.117	-7.346	-7.346	0.000	0.000	0.000	0.000
210	H	211	VAL	0	-0.002	-0.005	41.289	0.168	0.168	0.000	0.000	0.000	0.000
211	H	212	GLN	0	-0.051	-0.021	39.236	-0.155	-0.155	0.000	0.000	0.000	0.000
212	H	213	HIS	1	0.874	0.928	35.098	-8.653	-8.653	0.000	0.000	0.000	0.000
213	H	214	PRO	0	0.009	0.021	33.654	-0.241	-0.241	0.000	0.000	0.000	0.000
214	H	215	ASN	0	-0.017	-0.010	36.868	-0.012	-0.012	0.000	0.000	0.000	0.000
215	H	216	GLY	0	0.086	0.036	39.294	0.048	0.048	0.000	0.000	0.000	0.000
216	H	217	ASN	0	0.001	0.000	41.647	0.181	0.181	0.000	0.000	0.000	0.000
217	H	218	LYS	1	0.882	0.927	43.805	-7.166	-7.166	0.000	0.000	0.000	0.000
218	H	220	GLU	-1	-0.777	-0.890	45.950	6.671	6.671	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.800	0.894	48.652	-6.176	-6.176	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.801	-0.883	50.678	6.004	6.004	0.000	0.000	0.000	0.000
221	H	223	VAL	0	-0.038	-0.025	50.367	0.024	0.024	0.000	0.000	0.000	0.000
222	H	223	PRO	0	0.051	0.026	53.725	-0.065	-0.065	0.000	0.000	0.000	0.000
223	H	223	LEU	0	0.033	0.025	55.876	0.091	0.091	0.000	0.000	0.000	0.000

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