FMO DATABASE

FMODB ID: 8NJ8Y

Calculation Name: 12E8-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 12E8

Chain ID: H

ChEMBL ID:

UniProt ID:

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2210686.310718
FMO2-HF: Nuclear repulsion	2126877.843929
FMO2-HF: Total energy	-83808.466789
FMO2-MP2: Total energy	-84053.157187

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.
33.989	36.588	0.015	-1.233	-1.381	0.005

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 : -0.875 / q_NPA : -0.940

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	-0.032	-0.009	3.553	-7.323	-4.931	0.016	-1.172	-1.236	0.005
4	H	4	LEU	0	0.019	0.009	5.672	-2.191	-2.191	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.031	-0.023	9.016	-1.201	-1.201	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.003	-0.024	11.132	-0.166	-0.166	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.011	0.021	14.946	-0.132	-0.132	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.015	0.008	17.975	0.217	0.217	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.037	-0.020	19.407	-0.203	-0.203	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.898	-0.940	22.470	10.961	10.961	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.040	-0.031	25.728	-0.134	-0.134	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.001	0.005	29.094	-0.242	-0.242	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.965	0.973	31.836	-8.117	-8.117	0.000	0.000	0.000	0.000
14	H	14	SER	0	0.031	-0.003	34.935	0.223	0.223	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.051	-0.028	36.827	-0.203	-0.203	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.056	-0.013	33.829	-0.076	-0.076	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.018	-0.028	31.707	-0.027	-0.027	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.003	0.014	25.876	-0.125	-0.125	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.857	0.917	23.628	-11.906	-11.906	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.029	0.040	20.604	0.135	0.135	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.009	-0.012	17.994	-0.015	-0.015	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.010	0.004	14.166	0.257	0.257	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.017	0.017	11.362	-0.366	-0.366	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.012	0.007	9.783	1.109	1.109	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.019	-0.013	5.364	-2.244	-2.244	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.012	0.001	4.064	3.017	3.043	0.000	-0.053	0.027	0.000
27	H	27	PHE	0	-0.031	-0.020	4.775	2.833	3.014	-0.001	-0.008	-0.172	0.000
28	H	28	ASN	0	0.000	0.008	8.202	-2.881	-2.881	0.000	0.000	0.000	0.000
29	H	29	ILE	0	-0.004	-0.013	12.018	0.391	0.391	0.000	0.000	0.000	0.000
30	H	30	LYS	1	0.778	0.885	14.085	-17.073	-17.073	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.849	-0.911	14.505	18.149	18.149	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.047	-0.055	9.879	2.435	2.435	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.021	-0.001	15.403	-0.850	-0.850	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.035	-0.023	14.399	1.128	1.128	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.059	0.034	17.171	-1.816	-1.816	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.001	-0.009	17.738	0.803	0.803	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.032	-0.014	18.778	-0.674	-0.674	0.000	0.000	0.000	0.000
38	H	38	LYS	1	0.844	0.935	20.993	-10.351	-10.351	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.013	0.009	21.396	0.476	0.476	0.000	0.000	0.000	0.000
40	H	40	ARG	1	0.829	0.890	24.243	-9.655	-9.655	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.047	0.010	26.975	0.212	0.212	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.922	-0.956	28.294	10.292	10.292	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.863	0.936	27.608	-9.996	-9.996	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.047	0.026	25.032	0.404	0.404	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.010	0.000	19.235	-0.281	-0.281	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.832	-0.904	23.396	10.309	10.309	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.033	-0.024	21.674	-0.045	-0.045	0.000	0.000	0.000	0.000
48	H	48	ILE	0	-0.034	-0.018	23.111	-0.561	-0.561	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.039	0.007	23.711	-0.653	-0.653	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.076	-0.046	21.183	0.911	0.911	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.007	-0.008	20.247	-0.721	-0.721	0.000	0.000	0.000	0.000
52	H	52	ASP	-1	-0.757	-0.859	20.424	14.931	14.931	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.064	-0.053	17.424	-0.639	-0.639	0.000	0.000	0.000	0.000
54	H	53	GLU	-1	-0.859	-0.913	20.556	14.907	14.907	0.000	0.000	0.000	0.000
55	H	54	ILE	0	-0.067	-0.027	22.141	-0.536	-0.536	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.027	-0.005	24.432	-0.491	-0.491	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.913	-0.954	25.840	10.932	10.932	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.040	-0.036	24.928	0.451	0.451	0.000	0.000	0.000	0.000
59	H	58	GLU	-1	-0.888	-0.922	26.184	11.054	11.054	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.028	0.010	26.498	0.493	0.493	0.000	0.000	0.000	0.000
61	H	60	VAL	0	0.023	0.028	28.411	-0.463	-0.463	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.016	-0.020	30.277	-0.066	-0.066	0.000	0.000	0.000	0.000
63	H	62	LYS	1	0.753	0.876	30.696	-10.290	-10.290	0.000	0.000	0.000	0.000
64	H	63	PHE	0	0.025	-0.003	28.086	-0.029	-0.029	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.058	0.028	31.108	0.153	0.153	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.015	0.007	33.002	-0.245	-0.245	0.000	0.000	0.000	0.000
67	H	66	LYS	1	0.731	0.875	30.294	-9.404	-9.404	0.000	0.000	0.000	0.000
68	H	67	ALA	0	0.040	0.008	27.031	0.184	0.184	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.049	-0.026	27.646	-0.398	-0.398	0.000	0.000	0.000	0.000
70	H	69	MET	0	-0.015	0.021	22.967	0.322	0.322	0.000	0.000	0.000	0.000
71	H	70	THR	0	0.010	-0.004	23.275	-0.422	-0.422	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.007	-0.006	19.532	0.562	0.562	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.754	-0.828	19.370	13.636	13.636	0.000	0.000	0.000	0.000
74	H	73	THR	0	0.034	0.023	16.974	0.654	0.654	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.055	-0.037	16.250	0.753	0.753	0.000	0.000	0.000	0.000
76	H	75	SER	0	-0.101	-0.079	16.164	0.489	0.489	0.000	0.000	0.000	0.000
77	H	76	ASN	0	0.025	0.015	12.228	0.736	0.736	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.012	0.002	13.564	1.323	1.323	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.028	0.024	16.142	-0.940	-0.940	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.029	-0.045	18.241	0.034	0.034	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.011	0.015	20.965	-0.220	-0.220	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.020	0.001	23.206	0.033	0.033	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.029	0.017	25.076	-0.035	-0.035	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.037	0.005	28.664	-0.057	-0.057	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.001	-0.009	32.472	-0.015	-0.015	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.036	0.001	29.776	-0.058	-0.058	0.000	0.000	0.000	0.000
87	H	83	THR	0	0.001	-0.014	33.441	-0.373	-0.373	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.033	0.001	33.284	0.154	0.154	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.811	-0.868	32.923	9.061	9.061	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.807	-0.889	29.692	9.908	9.908	0.000	0.000	0.000	0.000
91	H	87	THR	0	0.013	0.014	28.425	0.364	0.364	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.043	-0.026	25.424	-0.150	-0.150	0.000	0.000	0.000	0.000
93	H	89	VAL	0	0.015	0.023	19.483	-0.029	-0.029	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.028	-0.035	20.920	-0.278	-0.278	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.012	-0.008	15.602	0.376	0.376	0.000	0.000	0.000	0.000
96	H	93	ASN	0	-0.027	-0.023	13.061	1.136	1.136	0.000	0.000	0.000	0.000
97	H	94	ALA	0	0.052	0.023	11.430	-1.119	-1.119	0.000	0.000	0.000	0.000
98	H	95	GLY	0	0.022	0.007	12.305	1.904	1.904	0.000	0.000	0.000	0.000
99	H	96	HIS	0	-0.020	0.005	11.849	0.872	0.872	0.000	0.000	0.000	0.000
100	H	97	ASP	-1	-0.807	-0.900	15.328	16.035	16.035	0.000	0.000	0.000	0.000
101	H	98	TYR	0	-0.050	-0.013	14.730	-0.578	-0.578	0.000	0.000	0.000	0.000
102	H	99	ASP	-1	-0.850	-0.914	16.257	18.954	18.954	0.000	0.000	0.000	0.000
103	H	100	ARG	1	0.937	0.950	18.690	-13.346	-13.346	0.000	0.000	0.000	0.000
104	H	100	GLY	0	-0.002	0.004	19.274	-0.784	-0.784	0.000	0.000	0.000	0.000
105	H	100	ARG	1	0.790	0.892	13.627	-21.269	-21.269	0.000	0.000	0.000	0.000
106	H	100	PHE	0	0.003	0.000	14.176	0.234	0.234	0.000	0.000	0.000	0.000
107	H	101	PRO	0	-0.019	-0.008	9.026	-0.008	-0.008	0.000	0.000	0.000	0.000
108	H	102	TYR	0	0.030	0.018	5.400	0.817	0.817	0.000	0.000	0.000	0.000
109	H	103	TRP	0	-0.003	-0.018	8.993	-4.249	-4.249	0.000	0.000	0.000	0.000
110	H	104	GLY	0	0.037	0.027	9.427	1.942	1.942	0.000	0.000	0.000	0.000
111	H	105	GLN	0	-0.031	-0.013	11.761	0.687	0.687	0.000	0.000	0.000	0.000
112	H	106	GLY	0	-0.009	0.003	12.948	-0.971	-0.971	0.000	0.000	0.000	0.000
113	H	107	THR	0	-0.037	-0.032	16.452	0.168	0.168	0.000	0.000	0.000	0.000
114	H	108	LEU	0	-0.027	-0.007	19.514	-0.304	-0.304	0.000	0.000	0.000	0.000
115	H	109	VAL	0	0.025	0.019	22.686	-0.098	-0.098	0.000	0.000	0.000	0.000
116	H	110	THR	0	0.010	-0.004	25.873	-0.023	-0.023	0.000	0.000	0.000	0.000
117	H	111	VAL	0	0.005	0.013	29.363	-0.110	-0.110	0.000	0.000	0.000	0.000
118	H	112	SER	0	0.035	0.020	32.625	-0.233	-0.233	0.000	0.000	0.000	0.000
119	H	113	ALA	0	-0.006	-0.005	36.261	0.039	0.039	0.000	0.000	0.000	0.000
120	H	114	ALA	0	0.016	0.030	38.424	-0.191	-0.191	0.000	0.000	0.000	0.000
121	H	115	LYS	1	0.914	0.948	39.342	-6.979	-6.979	0.000	0.000	0.000	0.000
122	H	116	THR	0	0.007	0.009	36.477	0.008	0.008	0.000	0.000	0.000	0.000
123	H	117	THR	0	-0.028	-0.007	39.094	-0.258	-0.258	0.000	0.000	0.000	0.000
124	H	118	PRO	0	0.022	0.015	39.867	0.199	0.199	0.000	0.000	0.000	0.000
125	H	119	PRO	0	-0.035	-0.009	39.244	-0.081	-0.081	0.000	0.000	0.000	0.000
126	H	120	SER	0	0.018	0.014	41.729	-0.185	-0.185	0.000	0.000	0.000	0.000
127	H	121	VAL	0	-0.009	-0.013	42.258	0.123	0.123	0.000	0.000	0.000	0.000
128	H	122	TYR	0	-0.020	-0.009	44.852	-0.166	-0.166	0.000	0.000	0.000	0.000
129	H	123	PRO	0	0.007	0.006	45.969	0.150	0.150	0.000	0.000	0.000	0.000
130	H	124	LEU	0	-0.021	-0.019	44.542	-0.102	-0.102	0.000	0.000	0.000	0.000
131	H	125	ALA	0	0.028	0.013	47.767	0.097	0.097	0.000	0.000	0.000	0.000
132	H	126	PRO	0	-0.012	0.005	49.650	-0.023	-0.023	0.000	0.000	0.000	0.000
133	H	127	GLY	0	0.075	0.039	51.896	-0.094	-0.094	0.000	0.000	0.000	0.000
134	H	128	SER	0	-0.035	-0.011	55.417	0.018	0.018	0.000	0.000	0.000	0.000
135	H	129	ALA	0	0.000	-0.004	56.756	-0.118	-0.118	0.000	0.000	0.000	0.000
136	H	130	ALA	0	-0.009	-0.006	58.195	0.062	0.062	0.000	0.000	0.000	0.000
137	H	131	GLN	0	-0.016	-0.023	57.554	-0.041	-0.041	0.000	0.000	0.000	0.000
138	H	132	THR	0	-0.049	-0.016	57.856	0.009	0.009	0.000	0.000	0.000	0.000
139	H	133	ASN	0	0.045	0.021	50.221	0.021	0.021	0.000	0.000	0.000	0.000
140	H	134	SER	0	0.020	0.020	50.193	-0.012	-0.012	0.000	0.000	0.000	0.000
141	H	135	MET	0	-0.026	0.009	44.818	-0.042	-0.042	0.000	0.000	0.000	0.000
142	H	136	VAL	0	0.021	0.024	47.748	-0.050	-0.050	0.000	0.000	0.000	0.000
143	H	137	THR	0	0.012	0.005	43.262	0.151	0.151	0.000	0.000	0.000	0.000
144	H	138	LEU	0	0.000	0.016	44.639	-0.161	-0.161	0.000	0.000	0.000	0.000
145	H	139	GLY	0	0.043	0.000	42.897	0.212	0.212	0.000	0.000	0.000	0.000
146	H	140	CYS	0	-0.075	0.009	40.845	-0.080	-0.080	0.000	0.000	0.000	0.000
147	H	141	LEU	0	0.024	0.039	41.394	0.192	0.192	0.000	0.000	0.000	0.000
148	H	142	VAL	0	-0.006	-0.007	38.481	-0.153	-0.153	0.000	0.000	0.000	0.000
149	H	143	LYS	1	0.936	0.943	40.360	-6.859	-6.859	0.000	0.000	0.000	0.000
150	H	144	GLY	0	0.009	0.012	41.846	-0.096	-0.096	0.000	0.000	0.000	0.000
151	H	145	TYR	0	0.045	0.028	34.822	-0.102	-0.102	0.000	0.000	0.000	0.000
152	H	146	PHE	0	0.072	0.031	34.848	0.130	0.130	0.000	0.000	0.000	0.000
153	H	147	PRO	0	-0.001	0.011	32.428	-0.195	-0.195	0.000	0.000	0.000	0.000
154	H	148	GLU	-1	-0.830	-0.897	30.417	9.655	9.655	0.000	0.000	0.000	0.000
155	H	149	PRO	0	0.005	0.001	28.403	0.074	0.074	0.000	0.000	0.000	0.000
156	H	150	VAL	0	0.000	-0.013	31.217	-0.217	-0.217	0.000	0.000	0.000	0.000
157	H	151	THR	0	-0.028	-0.012	30.582	0.268	0.268	0.000	0.000	0.000	0.000
158	H	152	VAL	0	-0.029	-0.024	33.317	-0.265	-0.265	0.000	0.000	0.000	0.000
159	H	153	THR	0	-0.015	-0.004	33.903	0.252	0.252	0.000	0.000	0.000	0.000
160	H	154	TRP	0	0.028	0.008	36.430	-0.318	-0.318	0.000	0.000	0.000	0.000
161	H	155	ASN	0	0.015	-0.006	38.951	0.091	0.091	0.000	0.000	0.000	0.000
162	H	156	SER	0	-0.010	-0.005	38.360	-0.035	-0.035	0.000	0.000	0.000	0.000
163	H	157	GLY	0	0.014	0.014	35.393	0.168	0.168	0.000	0.000	0.000	0.000
164	H	158	SER	0	-0.069	-0.048	35.875	0.087	0.087	0.000	0.000	0.000	0.000
165	H	159	LEU	0	-0.028	-0.005	38.501	-0.045	-0.045	0.000	0.000	0.000	0.000
166	H	160	SER	0	0.019	0.001	33.232	0.105	0.105	0.000	0.000	0.000	0.000
167	H	161	SER	0	0.004	0.005	34.270	0.197	0.197	0.000	0.000	0.000	0.000
168	H	162	GLY	0	0.026	0.003	35.974	-0.206	-0.206	0.000	0.000	0.000	0.000
169	H	163	VAL	0	-0.029	-0.006	34.659	-0.208	-0.208	0.000	0.000	0.000	0.000
170	H	164	HIS	0	-0.007	0.009	34.602	0.399	0.399	0.000	0.000	0.000	0.000
171	H	165	THR	0	0.018	-0.007	33.041	-0.372	-0.372	0.000	0.000	0.000	0.000
172	H	166	PHE	0	-0.029	0.005	32.871	0.285	0.285	0.000	0.000	0.000	0.000
173	H	167	PRO	0	0.037	0.004	30.338	-0.026	-0.026	0.000	0.000	0.000	0.000
174	H	168	ALA	0	-0.015	0.008	32.278	-0.303	-0.303	0.000	0.000	0.000	0.000
175	H	169	VAL	0	-0.010	-0.003	33.675	0.144	0.144	0.000	0.000	0.000	0.000
176	H	170	LEU	0	0.005	0.003	35.071	-0.168	-0.168	0.000	0.000	0.000	0.000
177	H	171	GLN	0	-0.015	-0.011	37.998	-0.155	-0.155	0.000	0.000	0.000	0.000
178	H	172	SER	0	-0.008	-0.006	41.835	-0.085	-0.085	0.000	0.000	0.000	0.000
179	H	173	ASP	-1	-0.887	-0.930	39.335	7.229	7.229	0.000	0.000	0.000	0.000
180	H	174	LEU	0	-0.006	0.004	38.776	0.194	0.194	0.000	0.000	0.000	0.000
181	H	175	TYR	0	-0.063	-0.059	31.782	-0.065	-0.065	0.000	0.000	0.000	0.000
182	H	176	THR	0	-0.065	-0.057	38.244	-0.269	-0.269	0.000	0.000	0.000	0.000
183	H	177	LEU	0	0.044	0.042	34.305	0.168	0.168	0.000	0.000	0.000	0.000
184	H	178	SER	0	-0.021	-0.032	37.603	-0.354	-0.354	0.000	0.000	0.000	0.000
185	H	179	SER	0	0.008	0.013	36.665	0.196	0.196	0.000	0.000	0.000	0.000
186	H	180	SER	0	0.018	-0.007	38.555	-0.246	-0.246	0.000	0.000	0.000	0.000
187	H	181	VAL	0	0.009	0.007	39.055	0.225	0.225	0.000	0.000	0.000	0.000
188	H	182	THR	0	-0.028	-0.022	40.890	-0.146	-0.146	0.000	0.000	0.000	0.000
189	H	183	VAL	0	0.021	0.014	42.185	0.140	0.140	0.000	0.000	0.000	0.000
190	H	184	PRO	0	0.069	0.013	44.893	-0.104	-0.104	0.000	0.000	0.000	0.000
191	H	185	SER	0	0.017	-0.008	47.946	-0.033	-0.033	0.000	0.000	0.000	0.000
192	H	186	SER	0	-0.019	-0.004	50.823	-0.071	-0.071	0.000	0.000	0.000	0.000
193	H	187	THR	0	-0.043	-0.016	47.503	-0.019	-0.019	0.000	0.000	0.000	0.000
194	H	188	TRP	0	-0.003	0.012	48.962	0.026	0.026	0.000	0.000	0.000	0.000
195	H	189	PRO	0	-0.043	-0.028	51.007	-0.035	-0.035	0.000	0.000	0.000	0.000
196	H	190	SER	0	-0.057	-0.045	53.000	-0.019	-0.019	0.000	0.000	0.000	0.000
197	H	191	GLU	-1	-0.873	-0.935	48.652	6.325	6.325	0.000	0.000	0.000	0.000
198	H	192	THR	0	-0.045	-0.027	47.537	-0.047	-0.047	0.000	0.000	0.000	0.000
199	H	193	VAL	0	0.056	0.045	44.233	0.125	0.125	0.000	0.000	0.000	0.000
200	H	194	THR	0	0.003	-0.014	43.934	-0.179	-0.179	0.000	0.000	0.000	0.000
201	H	196	ASN	0	0.042	0.006	38.721	-0.030	-0.030	0.000	0.000	0.000	0.000
202	H	197	VAL	0	-0.006	0.001	37.976	0.237	0.237	0.000	0.000	0.000	0.000
203	H	198	ALA	0	-0.007	-0.009	35.281	-0.177	-0.177	0.000	0.000	0.000	0.000
204	H	199	HIS	0	0.024	0.022	35.058	-0.004	-0.004	0.000	0.000	0.000	0.000
205	H	200	PRO	0	0.034	0.013	31.185	-0.171	-0.171	0.000	0.000	0.000	0.000
206	H	201	ALA	0	0.019	0.018	33.260	-0.107	-0.107	0.000	0.000	0.000	0.000
207	H	202	SER	0	-0.002	-0.032	34.726	-0.187	-0.187	0.000	0.000	0.000	0.000
208	H	203	SER	0	-0.038	-0.021	36.879	-0.178	-0.178	0.000	0.000	0.000	0.000
209	H	204	THR	0	-0.027	0.007	38.049	-0.165	-0.165	0.000	0.000	0.000	0.000
210	H	205	LYS	1	0.932	0.947	36.258	-7.715	-7.715	0.000	0.000	0.000	0.000
211	H	206	VAL	0	-0.006	-0.005	40.712	-0.198	-0.198	0.000	0.000	0.000	0.000
212	H	207	ASP	-1	-0.831	-0.894	42.343	7.284	7.284	0.000	0.000	0.000	0.000
213	H	208	LYS	1	0.851	0.903	44.332	-6.608	-6.608	0.000	0.000	0.000	0.000
214	H	209	LYS	1	0.928	0.971	46.026	-5.893	-5.893	0.000	0.000	0.000	0.000
215	H	210	ILE	0	-0.020	-0.004	45.754	-0.098	-0.098	0.000	0.000	0.000	0.000
216	H	211	VAL	0	-0.008	-0.012	49.376	-0.037	-0.037	0.000	0.000	0.000	0.000
217	H	212	PRO	0	0.020	0.000	53.116	0.023	0.023	0.000	0.000	0.000	0.000
218	H	213	ARG	1	0.775	0.865	55.445	-5.433	-5.433	0.000	0.000	0.000	0.000
219	H	214	ASP	-1	-0.788	-0.862	54.316	5.597	5.597	0.000	0.000	0.000	0.000

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