FMO DATABASE

FMODB ID: 173GZ

Calculation Name: 5U3J-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U3J

Chain ID: H

ChEMBL ID:

UniProt ID: V9QIE5

Base Structure: X-ray

Registration Date: 2023-06-26

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2396211.567944
FMO2-HF: Nuclear repulsion	2307347.994591
FMO2-HF: Total energy	-88863.573353
FMO2-MP2: Total energy	-89122.637345

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.
-58.108	-56.142	-0.015	-0.679	-1.273	0.002

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 : -0.937 / q_NPA : -0.975

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	-0.050	-0.016	3.825	-4.886	-3.220	-0.012	-0.607	-1.047	0.002
4	H	4	LEU	0	0.020	0.002	5.775	-1.784	-1.784	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.010	-0.005	8.854	-0.239	-0.239	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.741	-0.865	11.335	18.409	18.409	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.045	-0.042	15.041	0.183	0.183	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.030	0.008	17.791	-0.311	-0.311	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.007	0.013	20.870	-0.586	-0.586	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.023	-0.001	22.719	0.114	0.114	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.063	-0.017	25.831	-0.166	-0.166	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.020	0.010	29.596	-0.054	-0.054	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.910	0.966	31.794	-8.171	-8.171	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.020	-0.006	34.876	0.137	0.137	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.008	-0.001	36.192	-0.181	-0.181	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.015	0.003	34.522	-0.051	-0.051	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.017	-0.023	31.407	-0.025	-0.025	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.024	-0.023	25.552	-0.037	-0.037	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.890	0.946	23.281	-11.197	-11.197	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.007	0.015	20.311	0.192	0.192	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.006	-0.019	17.725	-0.435	-0.435	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.038	-0.003	13.380	0.599	0.599	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.013	0.036	11.112	-0.667	-0.667	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.026	0.003	9.369	1.087	1.087	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.032	0.006	4.025	-0.789	-0.614	-0.001	-0.028	-0.146	0.000
26	H	26	GLY	0	0.037	0.016	4.672	1.447	1.456	-0.001	-0.035	0.026	0.000
27	H	27	PHE	0	-0.001	-0.005	5.325	-0.805	-0.689	-0.001	-0.009	-0.106	0.000
28	H	28	THR	0	0.019	0.014	8.840	-0.139	-0.139	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.052	0.046	12.114	-1.295	-1.295	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.035	0.018	13.559	-0.787	-0.787	0.000	0.000	0.000	0.000
31	H	31	ASN	0	-0.057	-0.027	16.079	-1.809	-1.809	0.000	0.000	0.000	0.000
32	H	32	THR	0	0.047	0.013	13.883	0.076	0.076	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.041	-0.014	16.683	-0.602	-0.602	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.010	0.028	13.571	0.998	0.998	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.024	-0.010	17.965	-1.209	-1.209	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.010	-0.012	18.154	0.836	0.836	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.022	0.007	19.486	-0.728	-0.728	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.756	0.863	20.323	-9.878	-9.878	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.000	-0.009	21.628	0.304	0.304	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.029	0.027	23.948	0.102	0.102	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.019	-0.003	26.495	0.145	0.145	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.003	-0.004	27.115	-0.362	-0.362	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.911	0.969	27.836	-9.387	-9.387	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.049	0.027	26.067	0.357	0.357	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.005	-0.001	20.591	-0.041	-0.041	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.803	-0.871	24.232	9.751	9.751	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.003	0.000	22.851	0.002	0.002	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.024	-0.006	23.774	-0.476	-0.476	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.045	-0.006	23.946	-0.592	-0.592	0.000	0.000	0.000	0.000
50	H	50	ARG	1	0.768	0.917	22.472	-10.868	-10.868	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.040	-0.020	20.862	-0.584	-0.584	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.030	0.030	21.679	0.400	0.400	0.000	0.000	0.000	0.000
53	H	52	ARG	1	0.819	0.895	19.590	-13.377	-13.377	0.000	0.000	0.000	0.000
54	H	52	ASN	0	0.037	-0.009	21.080	-0.961	-0.961	0.000	0.000	0.000	0.000
55	H	52	LYS	1	0.922	0.975	23.292	-11.862	-11.862	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.799	-0.905	24.131	11.838	11.838	0.000	0.000	0.000	0.000
57	H	54	GLY	0	-0.015	-0.003	26.719	-0.406	-0.406	0.000	0.000	0.000	0.000
58	H	55	ALA	0	-0.035	-0.004	24.851	-0.174	-0.174	0.000	0.000	0.000	0.000
59	H	56	LYS	1	0.940	0.977	25.866	-9.587	-9.587	0.000	0.000	0.000	0.000
60	H	57	THR	0	0.029	0.008	25.623	0.259	0.259	0.000	0.000	0.000	0.000
61	H	58	GLU	-1	-0.873	-0.902	27.155	9.957	9.957	0.000	0.000	0.000	0.000
62	H	59	TYR	0	0.026	0.005	27.271	0.436	0.436	0.000	0.000	0.000	0.000
63	H	60	ALA	0	0.070	0.038	28.451	-0.341	-0.341	0.000	0.000	0.000	0.000
64	H	61	ALA	0	-0.004	-0.018	30.232	-0.110	-0.110	0.000	0.000	0.000	0.000
65	H	62	PRO	0	0.009	0.010	31.050	-0.150	-0.150	0.000	0.000	0.000	0.000
66	H	63	VAL	0	0.018	0.003	28.264	-0.112	-0.112	0.000	0.000	0.000	0.000
67	H	64	ARG	1	0.870	0.945	31.603	-8.977	-8.977	0.000	0.000	0.000	0.000
68	H	65	GLY	0	0.006	0.006	33.230	-0.240	-0.240	0.000	0.000	0.000	0.000
69	H	66	ARG	1	0.744	0.858	32.139	-9.139	-9.139	0.000	0.000	0.000	0.000
70	H	67	PHE	0	-0.004	-0.010	27.052	0.135	0.135	0.000	0.000	0.000	0.000
71	H	68	THR	0	-0.007	-0.004	27.657	-0.258	-0.258	0.000	0.000	0.000	0.000
72	H	69	ILE	0	-0.010	0.012	22.291	0.244	0.244	0.000	0.000	0.000	0.000
73	H	70	SER	0	0.003	-0.005	23.008	-0.221	-0.221	0.000	0.000	0.000	0.000
74	H	71	ARG	1	0.778	0.869	17.170	-14.666	-14.666	0.000	0.000	0.000	0.000
75	H	72	ASP	-1	-0.831	-0.934	18.591	13.287	13.287	0.000	0.000	0.000	0.000
76	H	73	ASP	-1	-0.766	-0.895	16.694	15.612	15.612	0.000	0.000	0.000	0.000
77	H	74	SER	0	-0.020	0.017	16.413	0.330	0.330	0.000	0.000	0.000	0.000
78	H	75	ARG	1	0.853	0.921	14.895	-15.449	-15.449	0.000	0.000	0.000	0.000
79	H	76	ASP	-1	-0.854	-0.919	11.520	21.356	21.356	0.000	0.000	0.000	0.000
80	H	77	THR	0	-0.057	-0.026	12.838	0.809	0.809	0.000	0.000	0.000	0.000
81	H	78	LEU	0	-0.003	0.007	15.498	-0.945	-0.945	0.000	0.000	0.000	0.000
82	H	79	TYR	0	-0.019	-0.022	17.747	0.328	0.328	0.000	0.000	0.000	0.000
83	H	80	LEU	0	0.016	0.008	20.870	-0.237	-0.237	0.000	0.000	0.000	0.000
84	H	81	GLN	0	0.007	0.009	23.565	0.096	0.096	0.000	0.000	0.000	0.000
85	H	82	MET	0	-0.011	0.001	26.025	-0.241	-0.241	0.000	0.000	0.000	0.000
86	H	82	THR	0	-0.001	-0.014	28.855	-0.180	-0.180	0.000	0.000	0.000	0.000
87	H	82	SER	0	0.026	0.012	32.596	-0.086	-0.086	0.000	0.000	0.000	0.000
88	H	82	LEU	0	-0.030	0.001	29.285	-0.022	-0.022	0.000	0.000	0.000	0.000
89	H	83	LYS	1	0.983	0.994	33.181	-8.469	-8.469	0.000	0.000	0.000	0.000
90	H	84	ILE	0	0.048	0.018	32.944	0.258	0.258	0.000	0.000	0.000	0.000
91	H	85	GLU	-1	-0.891	-0.966	32.669	8.562	8.562	0.000	0.000	0.000	0.000
92	H	86	ASP	-1	-0.771	-0.829	29.187	9.661	9.661	0.000	0.000	0.000	0.000
93	H	87	SER	0	-0.011	0.014	27.802	0.457	0.457	0.000	0.000	0.000	0.000
94	H	88	GLY	0	0.013	-0.003	25.518	-0.167	-0.167	0.000	0.000	0.000	0.000
95	H	89	ARG	1	0.800	0.901	16.017	-15.588	-15.588	0.000	0.000	0.000	0.000
96	H	90	TYR	0	-0.003	-0.033	20.540	-0.177	-0.177	0.000	0.000	0.000	0.000
97	H	91	PHE	0	-0.020	-0.024	15.551	0.444	0.444	0.000	0.000	0.000	0.000
98	H	92	CYS	0	-0.065	-0.041	14.277	-0.770	-0.770	0.000	0.000	0.000	0.000
99	H	93	THR	0	-0.016	-0.017	14.320	0.470	0.470	0.000	0.000	0.000	0.000
100	H	94	ALA	0	0.043	0.025	12.595	-0.696	-0.696	0.000	0.000	0.000	0.000
101	H	95	ASP	-1	-0.782	-0.888	14.551	15.266	15.266	0.000	0.000	0.000	0.000
102	H	96	LEU	0	-0.030	-0.007	14.282	0.386	0.386	0.000	0.000	0.000	0.000
103	H	97	GLY	0	-0.037	-0.020	18.217	-0.608	-0.608	0.000	0.000	0.000	0.000
104	H	98	GLU	-1	-0.911	-0.946	21.227	13.445	13.445	0.000	0.000	0.000	0.000
105	H	99	PRO	0	-0.011	-0.021	23.337	-0.526	-0.526	0.000	0.000	0.000	0.000
106	H	100	VAL	0	0.028	0.030	26.687	0.065	0.065	0.000	0.000	0.000	0.000
107	H	100	VAL	0	-0.004	-0.003	28.413	-0.160	-0.160	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.014	-0.003	31.183	-0.308	-0.308	0.000	0.000	0.000	0.000
109	H	100	ARG	1	0.959	0.986	33.448	-8.499	-8.499	0.000	0.000	0.000	0.000
110	H	100	PHE	0	0.057	0.027	35.270	0.104	0.104	0.000	0.000	0.000	0.000
111	H	100	PHE	0	-0.020	-0.024	37.119	0.072	0.072	0.000	0.000	0.000	0.000
112	H	100	GLU	-1	-0.907	-0.948	34.082	8.602	8.602	0.000	0.000	0.000	0.000
113	H	100	TRP	0	-0.041	-0.025	33.032	0.247	0.247	0.000	0.000	0.000	0.000
114	H	100	GLY	0	0.006	0.009	31.848	-0.230	-0.230	0.000	0.000	0.000	0.000
115	H	100	SER	0	-0.088	-0.039	30.641	0.277	0.277	0.000	0.000	0.000	0.000
116	H	100	TYR	0	0.006	-0.012	25.566	0.206	0.206	0.000	0.000	0.000	0.000
117	H	100	TYR	0	-0.001	-0.001	24.450	-0.289	-0.289	0.000	0.000	0.000	0.000
118	H	100	TYR	0	-0.063	-0.084	21.002	0.280	0.280	0.000	0.000	0.000	0.000
119	H	100	TYR	0	-0.070	-0.037	15.800	-0.819	-0.819	0.000	0.000	0.000	0.000
120	H	100	MET	0	-0.019	-0.006	17.257	0.260	0.260	0.000	0.000	0.000	0.000
121	H	101	ASP	-1	-0.836	-0.906	12.282	20.593	20.593	0.000	0.000	0.000	0.000
122	H	102	LEU	0	0.017	0.019	7.627	1.009	1.009	0.000	0.000	0.000	0.000
123	H	103	TRP	0	-0.013	-0.026	11.075	-1.785	-1.785	0.000	0.000	0.000	0.000
124	H	104	GLY	0	0.061	0.045	10.223	2.031	2.031	0.000	0.000	0.000	0.000
125	H	105	LYS	1	0.949	0.967	9.091	-26.337	-26.337	0.000	0.000	0.000	0.000
126	H	106	GLY	0	0.017	0.020	12.833	-1.329	-1.329	0.000	0.000	0.000	0.000
127	H	107	THR	0	-0.056	-0.029	15.992	-0.079	-0.079	0.000	0.000	0.000	0.000
128	H	108	THR	0	-0.027	-0.014	18.756	-0.264	-0.264	0.000	0.000	0.000	0.000
129	H	109	VAL	0	0.003	0.004	22.306	-0.056	-0.056	0.000	0.000	0.000	0.000
130	H	110	THR	0	-0.057	-0.037	25.383	-0.117	-0.117	0.000	0.000	0.000	0.000
131	H	111	VAL	0	0.044	0.022	28.871	-0.086	-0.086	0.000	0.000	0.000	0.000
132	H	112	SER	0	0.032	0.009	32.063	-0.262	-0.262	0.000	0.000	0.000	0.000
133	H	113	SER	0	0.025	-0.003	35.128	0.123	0.123	0.000	0.000	0.000	0.000
134	H	114	ALA	0	-0.025	0.006	36.822	-0.194	-0.194	0.000	0.000	0.000	0.000
135	H	115	SER	0	-0.003	-0.011	37.331	0.177	0.177	0.000	0.000	0.000	0.000
136	H	116	THR	0	-0.033	-0.021	35.790	-0.010	-0.010	0.000	0.000	0.000	0.000
137	H	117	LYS	1	0.843	0.922	37.743	-7.347	-7.347	0.000	0.000	0.000	0.000
138	H	118	GLY	0	0.055	0.035	38.984	0.172	0.172	0.000	0.000	0.000	0.000
139	H	119	PRO	0	-0.042	-0.010	38.831	-0.134	-0.134	0.000	0.000	0.000	0.000
140	H	120	SER	0	-0.018	-0.014	41.292	-0.117	-0.117	0.000	0.000	0.000	0.000
141	H	121	VAL	0	-0.024	-0.005	43.258	0.009	0.009	0.000	0.000	0.000	0.000
142	H	122	PHE	0	0.006	-0.002	44.746	-0.197	-0.197	0.000	0.000	0.000	0.000
143	H	123	PRO	0	-0.001	-0.016	46.431	0.125	0.125	0.000	0.000	0.000	0.000
144	H	124	LEU	0	-0.043	0.001	44.298	-0.047	-0.047	0.000	0.000	0.000	0.000
145	H	125	ALA	0	-0.005	-0.003	48.469	0.029	0.029	0.000	0.000	0.000	0.000
146	H	126	PRO	0	0.027	0.036	50.762	-0.017	-0.017	0.000	0.000	0.000	0.000
147	H	127	SER	0	0.040	0.003	52.419	-0.129	-0.129	0.000	0.000	0.000	0.000
148	H	128	SER	0	0.052	0.018	55.208	0.077	0.077	0.000	0.000	0.000	0.000
149	H	129	LYS	1	0.909	0.953	55.109	-5.338	-5.338	0.000	0.000	0.000	0.000
150	H	130	SER	0	-0.013	-0.003	50.192	0.113	0.113	0.000	0.000	0.000	0.000
151	H	131	THR	0	-0.015	-0.015	51.399	0.110	0.110	0.000	0.000	0.000	0.000
152	H	132	SER	0	-0.019	-0.005	50.930	-0.061	-0.061	0.000	0.000	0.000	0.000
153	H	133	GLY	0	0.022	0.010	52.831	0.064	0.064	0.000	0.000	0.000	0.000
154	H	134	GLY	0	0.033	0.018	54.214	-0.077	-0.077	0.000	0.000	0.000	0.000
155	H	135	THR	0	-0.061	-0.042	48.082	0.129	0.129	0.000	0.000	0.000	0.000
156	H	136	ALA	0	-0.017	0.008	50.945	-0.056	-0.056	0.000	0.000	0.000	0.000
157	H	137	ALA	0	0.018	0.018	46.828	0.152	0.152	0.000	0.000	0.000	0.000
158	H	138	LEU	0	0.010	0.014	46.094	-0.168	-0.168	0.000	0.000	0.000	0.000
159	H	139	GLY	0	0.067	0.015	44.280	0.188	0.188	0.000	0.000	0.000	0.000
160	H	140	CYS	0	-0.107	-0.010	41.929	-0.084	-0.084	0.000	0.000	0.000	0.000
161	H	141	LEU	0	0.025	0.017	42.286	0.179	0.179	0.000	0.000	0.000	0.000
162	H	142	VAL	0	-0.003	0.004	38.269	-0.139	-0.139	0.000	0.000	0.000	0.000
163	H	143	LYS	1	0.926	0.925	40.069	-6.754	-6.754	0.000	0.000	0.000	0.000
164	H	144	ASP	-1	-0.810	-0.882	41.189	6.954	6.954	0.000	0.000	0.000	0.000
165	H	145	TYR	0	0.028	0.032	34.263	-0.208	-0.208	0.000	0.000	0.000	0.000
166	H	146	PHE	0	0.069	0.031	33.529	0.133	0.133	0.000	0.000	0.000	0.000
167	H	147	PRO	0	-0.010	-0.008	30.932	-0.141	-0.141	0.000	0.000	0.000	0.000
168	H	148	GLU	-1	-0.822	-0.928	28.623	9.552	9.552	0.000	0.000	0.000	0.000
169	H	149	PRO	0	-0.025	-0.010	28.311	-0.137	-0.137	0.000	0.000	0.000	0.000
170	H	150	VAL	0	0.009	-0.004	30.337	-0.239	-0.239	0.000	0.000	0.000	0.000
171	H	151	THR	0	-0.047	-0.011	30.875	0.212	0.212	0.000	0.000	0.000	0.000
172	H	152	VAL	0	0.005	-0.021	33.550	-0.249	-0.249	0.000	0.000	0.000	0.000
173	H	153	SER	0	-0.013	-0.002	35.753	0.225	0.225	0.000	0.000	0.000	0.000
174	H	154	TRP	0	0.033	0.000	37.882	-0.288	-0.288	0.000	0.000	0.000	0.000
175	H	155	ASN	0	-0.001	-0.009	41.322	0.072	0.072	0.000	0.000	0.000	0.000
176	H	156	SER	0	-0.038	-0.038	40.790	-0.010	-0.010	0.000	0.000	0.000	0.000
177	H	157	GLY	0	0.004	0.005	38.248	0.158	0.158	0.000	0.000	0.000	0.000
178	H	158	ALA	0	-0.026	0.005	38.855	0.088	0.088	0.000	0.000	0.000	0.000
179	H	159	LEU	0	-0.034	-0.011	41.309	-0.007	-0.007	0.000	0.000	0.000	0.000
180	H	160	THR	0	0.026	-0.002	36.360	0.076	0.076	0.000	0.000	0.000	0.000
181	H	161	SER	0	-0.002	0.003	37.650	0.163	0.163	0.000	0.000	0.000	0.000
182	H	162	GLY	0	0.041	0.015	39.464	-0.169	-0.169	0.000	0.000	0.000	0.000
183	H	163	VAL	0	-0.034	-0.013	36.791	-0.140	-0.140	0.000	0.000	0.000	0.000
184	H	164	HIS	0	0.015	0.008	36.461	0.351	0.351	0.000	0.000	0.000	0.000
185	H	165	THR	0	0.002	-0.007	34.279	-0.321	-0.321	0.000	0.000	0.000	0.000
186	H	166	PHE	0	-0.016	0.007	33.928	0.250	0.250	0.000	0.000	0.000	0.000
187	H	167	PRO	0	0.029	-0.002	30.822	0.030	0.030	0.000	0.000	0.000	0.000
188	H	168	ALA	0	-0.014	0.013	32.176	-0.308	-0.308	0.000	0.000	0.000	0.000
189	H	169	VAL	0	-0.010	-0.003	33.302	0.150	0.150	0.000	0.000	0.000	0.000
190	H	170	LEU	0	-0.037	-0.013	33.429	-0.099	-0.099	0.000	0.000	0.000	0.000
191	H	171	GLN	0	-0.019	-0.021	36.120	-0.280	-0.280	0.000	0.000	0.000	0.000
192	H	172	SER	0	0.039	0.012	39.441	0.053	0.053	0.000	0.000	0.000	0.000
193	H	173	SER	0	-0.022	-0.009	41.741	0.030	0.030	0.000	0.000	0.000	0.000
194	H	174	GLY	0	0.007	0.004	37.875	-0.009	-0.009	0.000	0.000	0.000	0.000
195	H	175	LEU	0	-0.060	-0.020	37.132	0.205	0.205	0.000	0.000	0.000	0.000
196	H	176	TYR	0	0.015	0.001	31.007	-0.037	-0.037	0.000	0.000	0.000	0.000
197	H	177	SER	0	0.002	-0.016	36.980	-0.281	-0.281	0.000	0.000	0.000	0.000
198	H	178	LEU	0	0.022	0.036	34.451	0.089	0.089	0.000	0.000	0.000	0.000
199	H	179	SER	0	-0.008	-0.018	37.958	-0.297	-0.297	0.000	0.000	0.000	0.000
200	H	180	SER	0	-0.026	-0.010	38.023	0.135	0.135	0.000	0.000	0.000	0.000
201	H	181	VAL	0	0.047	0.015	39.776	-0.235	-0.235	0.000	0.000	0.000	0.000
202	H	182	VAL	0	0.001	0.001	40.815	0.200	0.200	0.000	0.000	0.000	0.000
203	H	183	THR	0	-0.016	0.000	43.075	-0.140	-0.140	0.000	0.000	0.000	0.000
204	H	184	VAL	0	0.011	0.002	45.306	0.096	0.096	0.000	0.000	0.000	0.000
205	H	185	PRO	0	0.102	0.049	48.078	-0.086	-0.086	0.000	0.000	0.000	0.000
206	H	186	SER	0	0.003	0.007	51.409	-0.012	-0.012	0.000	0.000	0.000	0.000
207	H	187	SER	0	0.010	0.006	54.383	-0.046	-0.046	0.000	0.000	0.000	0.000
208	H	188	SER	0	-0.022	-0.012	51.936	-0.021	-0.021	0.000	0.000	0.000	0.000
209	H	189	LEU	0	0.018	-0.003	52.314	0.050	0.050	0.000	0.000	0.000	0.000
210	H	190	GLY	0	-0.009	-0.001	55.151	-0.094	-0.094	0.000	0.000	0.000	0.000
211	H	191	THR	0	-0.019	0.001	55.448	-0.072	-0.072	0.000	0.000	0.000	0.000
212	H	192	GLN	0	-0.004	-0.001	50.385	0.047	0.047	0.000	0.000	0.000	0.000
213	H	193	THR	0	-0.026	-0.002	50.234	-0.073	-0.073	0.000	0.000	0.000	0.000
214	H	194	TYR	0	0.013	0.001	46.662	0.166	0.166	0.000	0.000	0.000	0.000
215	H	195	ILE	0	0.015	-0.011	45.228	-0.107	-0.107	0.000	0.000	0.000	0.000
216	H	197	ASN	0	0.007	-0.008	39.521	-0.004	-0.004	0.000	0.000	0.000	0.000
217	H	198	VAL	0	0.024	0.012	38.455	0.236	0.236	0.000	0.000	0.000	0.000
218	H	199	ASN	0	0.013	0.000	34.518	0.136	0.136	0.000	0.000	0.000	0.000
219	H	200	HIS	0	0.069	0.055	34.546	0.089	0.089	0.000	0.000	0.000	0.000
220	H	201	LYS	1	0.954	0.963	30.301	-9.802	-9.802	0.000	0.000	0.000	0.000
221	H	202	PRO	0	-0.015	0.003	31.418	-0.082	-0.082	0.000	0.000	0.000	0.000
222	H	203	SER	0	0.013	-0.014	33.824	-0.150	-0.150	0.000	0.000	0.000	0.000
223	H	204	ASN	0	-0.054	-0.014	35.215	-0.186	-0.186	0.000	0.000	0.000	0.000
224	H	205	THR	0	0.010	0.002	37.969	-0.229	-0.229	0.000	0.000	0.000	0.000
225	H	206	LYS	1	0.781	0.873	39.087	-7.359	-7.359	0.000	0.000	0.000	0.000
226	H	207	VAL	0	0.007	-0.005	40.962	-0.200	-0.200	0.000	0.000	0.000	0.000
227	H	208	ASP	-1	-0.748	-0.841	42.624	7.452	7.452	0.000	0.000	0.000	0.000
228	H	209	LYS	1	0.959	0.985	45.185	-6.349	-6.349	0.000	0.000	0.000	0.000
229	H	210	ARG	1	0.876	0.923	46.896	-5.743	-5.743	0.000	0.000	0.000	0.000
230	H	211	VAL	0	-0.054	-0.025	47.400	-0.110	-0.110	0.000	0.000	0.000	0.000
231	H	212	GLU	-1	-0.813	-0.885	50.218	5.646	5.646	0.000	0.000	0.000	0.000
232	H	213	PRO	0	-0.001	-0.017	53.708	0.034	0.034	0.000	0.000	0.000	0.000
233	H	214	LYS	1	0.960	0.992	55.327	-5.658	-5.658	0.000	0.000	0.000	0.000
234	H	215	SER	0	0.003	0.000	57.053	-0.004	-0.004	0.000	0.000	0.000	0.000

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