FMO DATABASE

FMODB ID: 72ZKK

Calculation Name: 4X80-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X80

Chain ID: H

ChEMBL ID:

UniProt ID:

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	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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2279507.503428
FMO2-HF: Nuclear repulsion	2194166.003236
FMO2-HF: Total energy	-85341.500192
FMO2-MP2: Total energy	-85587.385018

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.
-28.638	-25.39	0.059	-1.255	-2.052	0.006

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 : -0.958 / q_NPA : -0.992

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	LYS	1	0.837	0.913	3.066	-62.298	-59.474	0.062	-1.142	-1.744	0.006
4	H	4	LEU	0	0.011	-0.006	5.068	-3.011	-2.965	-0.001	-0.004	-0.041	0.000
5	H	5	GLU	-1	-0.821	-0.897	6.881	43.033	43.033	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.764	-0.871	10.191	20.797	20.797	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.028	-0.017	14.020	-0.020	-0.020	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.012	-0.008	16.969	-0.412	-0.412	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.034	0.025	20.171	-0.686	-0.686	0.000	0.000	0.000	0.000
10	H	10	GLY	0	-0.011	-0.011	22.040	0.044	0.044	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.037	-0.018	25.080	-0.079	-0.079	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.027	-0.005	28.850	-0.070	-0.070	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.021	0.017	31.476	-0.111	-0.111	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.021	-0.012	34.390	0.118	0.118	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.046	-0.016	35.687	-0.192	-0.192	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.018	0.000	33.802	-0.042	-0.042	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.010	-0.041	30.297	-0.073	-0.073	0.000	0.000	0.000	0.000
18	H	18	MET	0	-0.033	-0.005	24.657	0.129	0.129	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.851	0.944	20.680	-14.280	-14.280	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.031	0.029	19.542	0.412	0.412	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.021	-0.033	17.444	-0.663	-0.663	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.064	-0.020	12.879	-0.129	-0.129	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.019	0.029	10.613	-1.124	-1.124	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.054	0.017	8.745	1.302	1.302	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.012	-0.008	4.716	0.440	0.599	-0.001	-0.007	-0.152	0.000
26	H	26	GLY	0	0.065	0.033	4.138	0.683	0.752	0.000	-0.085	0.016	0.000
27	H	27	PHE	0	-0.039	-0.024	4.719	-1.817	-1.667	-0.001	-0.017	-0.131	0.000
28	H	28	THR	0	-0.003	-0.015	8.348	0.554	0.554	0.000	0.000	0.000	0.000
29	H	29	SER	0	-0.006	-0.042	11.937	-0.578	-0.578	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.060	-0.029	13.610	-1.143	-1.143	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.801	-0.850	15.278	16.041	16.041	0.000	0.000	0.000	0.000
32	H	32	ALA	0	-0.009	0.013	13.515	-0.381	-0.381	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.057	-0.026	15.669	-0.851	-0.851	0.000	0.000	0.000	0.000
34	H	34	MET	0	0.000	0.011	12.644	1.057	1.057	0.000	0.000	0.000	0.000
35	H	35	ASH	0	-0.010	-0.065	16.790	-1.016	-1.016	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.010	0.013	16.897	0.914	0.914	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.010	-0.011	19.104	-0.834	-0.834	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.784	0.902	20.123	-10.358	-10.358	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.035	0.025	20.957	0.245	0.245	0.000	0.000	0.000	0.000
40	H	40	SER	0	-0.009	-0.023	23.671	0.152	0.152	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.007	-0.003	26.989	0.009	0.009	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.852	-0.911	29.655	9.913	9.913	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.834	0.908	29.106	-9.959	-9.959	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.021	0.028	27.433	0.007	0.007	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.024	-0.029	21.140	0.501	0.501	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.795	-0.871	24.646	9.922	9.922	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.027	0.016	21.787	0.164	0.164	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.026	-0.009	23.237	-0.583	-0.583	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.020	-0.005	23.062	-0.539	-0.539	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.788	-0.812	21.118	13.559	13.559	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.045	-0.022	19.796	-0.674	-0.674	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.863	0.930	20.230	-10.940	-10.940	0.000	0.000	0.000	0.000
53	H	53	ASN	0	0.068	0.023	21.532	0.333	0.333	0.000	0.000	0.000	0.000
54	H	54	DLY	0	0.045	0.048	22.324	-0.638	-0.638	0.000	0.000	0.000	0.000
55	H	55	ALA	0	-0.004	-0.016	24.254	0.069	0.069	0.000	0.000	0.000	0.000
56	H	56	ASN	0	-0.008	0.015	25.885	-0.105	-0.105	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.011	-0.022	25.125	-0.337	-0.337	0.000	0.000	0.000	0.000
58	H	58	HIS	0	0.039	0.032	28.603	-0.022	-0.022	0.000	0.000	0.000	0.000
59	H	59	ALA	0	0.015	0.007	25.756	0.246	0.246	0.000	0.000	0.000	0.000
60	H	60	ARG	1	0.860	0.913	25.054	-10.830	-10.830	0.000	0.000	0.000	0.000
61	H	61	HIS	0	-0.026	-0.007	25.935	-0.587	-0.587	0.000	0.000	0.000	0.000
62	H	62	TYR	0	0.014	-0.003	26.190	0.571	0.571	0.000	0.000	0.000	0.000
63	H	63	ASN	0	0.007	0.011	27.779	-0.665	-0.665	0.000	0.000	0.000	0.000
64	H	64	GLU	-1	-0.754	-0.866	29.451	8.658	8.658	0.000	0.000	0.000	0.000
65	H	65	SER	0	-0.027	-0.014	31.528	-0.223	-0.223	0.000	0.000	0.000	0.000
66	H	66	VAL	0	0.013	-0.009	27.703	-0.116	-0.116	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.823	0.900	31.135	-8.642	-8.642	0.000	0.000	0.000	0.000
68	H	68	GLY	0	-0.015	-0.003	32.640	-0.224	-0.224	0.000	0.000	0.000	0.000
69	H	69	ARG	1	0.719	0.843	31.625	-9.543	-9.543	0.000	0.000	0.000	0.000
70	H	70	PHE	0	0.026	-0.001	26.340	0.177	0.177	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.074	-0.045	26.643	-0.311	-0.311	0.000	0.000	0.000	0.000
72	H	72	ILE	0	0.007	0.034	20.110	0.273	0.273	0.000	0.000	0.000	0.000
73	H	73	SER	0	-0.039	-0.043	21.859	-0.618	-0.618	0.000	0.000	0.000	0.000
74	H	74	ARG	1	0.806	0.873	17.399	-14.672	-14.672	0.000	0.000	0.000	0.000
75	H	75	ASP	-1	-0.785	-0.845	18.427	13.911	13.911	0.000	0.000	0.000	0.000
76	H	76	ASP	-1	-0.716	-0.829	16.335	17.344	17.344	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.109	-0.072	16.370	0.556	0.556	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.820	0.888	15.749	-14.655	-14.655	0.000	0.000	0.000	0.000
79	H	79	SER	0	-0.018	0.005	10.400	0.615	0.615	0.000	0.000	0.000	0.000
80	H	80	SER	0	0.000	0.011	12.338	0.958	0.958	0.000	0.000	0.000	0.000
81	H	81	VAL	0	0.014	-0.001	14.825	-1.209	-1.209	0.000	0.000	0.000	0.000
82	H	82	TYR	0	-0.039	-0.045	16.953	0.223	0.223	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.014	0.004	19.695	-0.405	-0.405	0.000	0.000	0.000	0.000
84	H	84	GLN	0	0.030	0.021	22.439	0.190	0.190	0.000	0.000	0.000	0.000
85	H	85	MET	0	-0.024	0.003	24.747	-0.120	-0.120	0.000	0.000	0.000	0.000
86	H	86	ASN	0	0.050	0.028	27.978	-0.033	-0.033	0.000	0.000	0.000	0.000
87	H	87	SER	0	0.004	0.000	31.753	-0.016	-0.016	0.000	0.000	0.000	0.000
88	H	88	LEU	0	-0.013	0.015	28.514	-0.092	-0.092	0.000	0.000	0.000	0.000
89	H	89	ARG	1	0.877	0.918	32.507	-9.187	-9.187	0.000	0.000	0.000	0.000
90	H	90	ALA	0	0.064	0.029	32.382	0.274	0.274	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.809	-0.890	31.956	9.421	9.421	0.000	0.000	0.000	0.000
92	H	92	ASP	-1	-0.764	-0.839	28.659	10.216	10.216	0.000	0.000	0.000	0.000
93	H	93	SER	0	0.011	0.007	27.390	0.450	0.450	0.000	0.000	0.000	0.000
94	H	94	GLY	0	0.024	0.008	25.239	-0.182	-0.182	0.000	0.000	0.000	0.000
95	H	95	ILE	0	-0.041	-0.006	18.767	0.115	0.115	0.000	0.000	0.000	0.000
96	H	96	TYR	0	-0.038	-0.053	20.014	-0.312	-0.312	0.000	0.000	0.000	0.000
97	H	97	TYR	0	0.005	-0.010	14.926	0.786	0.786	0.000	0.000	0.000	0.000
98	H	99	THR	0	0.002	-0.025	13.525	0.918	0.918	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.801	0.879	9.461	-22.987	-22.987	0.000	0.000	0.000	0.000
100	H	101	THR	0	-0.022	-0.021	14.561	0.032	0.032	0.000	0.000	0.000	0.000
101	H	102	TYR	0	0.000	-0.027	16.612	-0.621	-0.621	0.000	0.000	0.000	0.000
102	H	103	TYR	0	-0.017	-0.018	10.467	1.648	1.648	0.000	0.000	0.000	0.000
103	H	104	TYR	0	0.024	-0.002	12.954	-0.286	-0.286	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.032	0.025	17.262	0.186	0.186	0.000	0.000	0.000	0.000
105	H	106	SER	0	-0.013	-0.009	20.077	-0.099	-0.099	0.000	0.000	0.000	0.000
106	H	107	SER	0	-0.028	-0.006	21.223	-0.590	-0.590	0.000	0.000	0.000	0.000
107	H	108	TYR	0	0.018	0.003	20.057	0.479	0.479	0.000	0.000	0.000	0.000
108	H	109	GLY	0	-0.013	-0.006	20.340	-0.479	-0.479	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.013	-0.006	16.875	-0.531	-0.531	0.000	0.000	0.000	0.000
110	H	111	CYS	0	-0.023	-0.012	15.773	0.133	0.133	0.000	0.000	0.000	0.000
111	H	112	ASP	-1	-0.776	-0.851	12.146	20.793	20.793	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.031	-0.002	8.182	1.443	1.443	0.000	0.000	0.000	0.000
113	H	114	TRP	0	-0.020	-0.032	10.285	-2.212	-2.212	0.000	0.000	0.000	0.000
114	H	115	GLY	0	0.033	0.030	9.883	2.355	2.355	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.055	-0.035	10.294	-0.003	-0.003	0.000	0.000	0.000	0.000
116	H	117	GLY	0	-0.004	-0.002	12.514	-1.406	-1.406	0.000	0.000	0.000	0.000
117	H	118	THR	0	-0.059	-0.034	15.778	0.019	0.019	0.000	0.000	0.000	0.000
118	H	119	THR	0	0.002	-0.003	18.314	-0.316	-0.316	0.000	0.000	0.000	0.000
119	H	120	VAL	0	0.009	0.011	21.965	-0.087	-0.087	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.005	-0.001	24.949	-0.216	-0.216	0.000	0.000	0.000	0.000
121	H	122	VAL	0	0.003	0.003	28.560	-0.066	-0.066	0.000	0.000	0.000	0.000
122	H	123	SER	0	0.038	0.012	31.719	-0.326	-0.326	0.000	0.000	0.000	0.000
123	H	124	SER	0	0.017	0.008	34.918	0.121	0.121	0.000	0.000	0.000	0.000
124	H	125	DAL	0	0.032	0.022	36.820	-0.235	-0.235	0.000	0.000	0.000	0.000
125	H	126	LYS	1	0.882	0.937	36.288	-7.783	-7.783	0.000	0.000	0.000	0.000
126	H	127	THR	0	0.002	0.004	31.799	-0.037	-0.037	0.000	0.000	0.000	0.000
127	H	128	THR	0	-0.023	-0.007	34.272	-0.283	-0.283	0.000	0.000	0.000	0.000
128	H	129	PRO	0	0.024	0.014	33.473	0.251	0.251	0.000	0.000	0.000	0.000
129	H	130	PRO	0	-0.022	-0.001	31.991	-0.242	-0.242	0.000	0.000	0.000	0.000
130	H	131	SER	0	0.003	0.012	35.160	-0.124	-0.124	0.000	0.000	0.000	0.000
131	H	132	VAL	0	-0.019	-0.022	34.036	0.114	0.114	0.000	0.000	0.000	0.000
132	H	133	TYR	0	-0.024	-0.013	37.231	-0.152	-0.152	0.000	0.000	0.000	0.000
133	H	134	PRO	0	0.016	0.002	38.634	0.195	0.195	0.000	0.000	0.000	0.000
134	H	135	LEU	0	-0.041	-0.017	38.735	-0.204	-0.204	0.000	0.000	0.000	0.000
135	H	136	ALA	0	0.026	0.010	40.794	0.173	0.173	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.010	0.001	43.090	-0.112	-0.112	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.037	0.030	46.092	-0.061	-0.061	0.000	0.000	0.000	0.000
138	H	139	SER	0	0.014	-0.018	49.757	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	140	ALA	0	0.011	0.018	52.349	-0.053	-0.053	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.026	-0.005	48.903	-0.052	-0.052	0.000	0.000	0.000	0.000
141	H	142	GLN	0	-0.014	-0.022	51.032	-0.015	-0.015	0.000	0.000	0.000	0.000
142	H	143	THR	0	-0.062	-0.017	46.308	0.063	0.063	0.000	0.000	0.000	0.000
143	H	144	ASN	0	0.042	0.034	45.484	-0.183	-0.183	0.000	0.000	0.000	0.000
144	H	145	SER	0	0.041	0.028	44.539	0.048	0.048	0.000	0.000	0.000	0.000
145	H	146	MET	0	-0.051	-0.012	37.241	0.174	0.174	0.000	0.000	0.000	0.000
146	H	147	VAL	0	0.033	0.026	40.887	-0.181	-0.181	0.000	0.000	0.000	0.000
147	H	148	THR	0	-0.007	-0.011	37.845	0.288	0.288	0.000	0.000	0.000	0.000
148	H	149	LEU	0	-0.008	0.011	37.666	-0.233	-0.233	0.000	0.000	0.000	0.000
149	H	150	GLY	0	0.031	-0.001	36.255	0.217	0.217	0.000	0.000	0.000	0.000
150	H	151	CYS	0	-0.058	0.010	31.957	0.092	0.092	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.010	0.013	35.889	0.122	0.122	0.000	0.000	0.000	0.000
152	H	153	VAL	0	0.020	0.005	31.781	-0.088	-0.088	0.000	0.000	0.000	0.000
153	H	154	LYS	1	0.875	0.910	35.157	-7.790	-7.790	0.000	0.000	0.000	0.000
154	H	155	GLY	0	0.017	0.015	37.507	-0.072	-0.072	0.000	0.000	0.000	0.000
155	H	156	TYR	0	-0.009	-0.023	30.162	-0.194	-0.194	0.000	0.000	0.000	0.000
156	H	157	PHE	0	0.045	0.023	32.814	0.023	0.023	0.000	0.000	0.000	0.000
157	H	158	PRO	0	0.004	0.012	28.485	-0.135	-0.135	0.000	0.000	0.000	0.000
158	H	159	GLU	-1	-0.754	-0.864	26.643	11.114	11.114	0.000	0.000	0.000	0.000
159	H	160	PRO	0	-0.040	-0.016	22.749	0.112	0.112	0.000	0.000	0.000	0.000
160	H	161	VAL	0	-0.027	-0.014	25.973	-0.029	-0.029	0.000	0.000	0.000	0.000
161	H	162	THR	0	-0.043	-0.022	22.097	0.481	0.481	0.000	0.000	0.000	0.000
162	H	163	VAL	0	0.013	-0.014	25.260	-0.395	-0.395	0.000	0.000	0.000	0.000
163	H	164	THR	0	-0.025	-0.007	23.949	0.458	0.458	0.000	0.000	0.000	0.000
164	H	165	TRP	0	0.027	0.012	27.172	-0.618	-0.618	0.000	0.000	0.000	0.000
165	H	166	ASN	0	0.001	-0.021	28.499	0.236	0.236	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.020	-0.014	26.706	0.050	0.050	0.000	0.000	0.000	0.000
167	H	168	GLY	0	0.030	0.027	24.136	0.545	0.545	0.000	0.000	0.000	0.000
168	H	169	SER	0	-0.033	-0.029	25.096	0.275	0.275	0.000	0.000	0.000	0.000
169	H	170	LEU	0	-0.054	-0.016	27.072	-0.270	-0.270	0.000	0.000	0.000	0.000
170	H	171	SER	0	0.033	0.003	24.360	-0.038	-0.038	0.000	0.000	0.000	0.000
171	H	172	SER	0	0.000	0.005	26.453	0.286	0.286	0.000	0.000	0.000	0.000
172	H	173	GLY	0	0.020	0.010	29.025	-0.257	-0.257	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.037	-0.013	27.446	-0.358	-0.358	0.000	0.000	0.000	0.000
174	H	175	HIS	0	0.010	0.013	30.081	0.275	0.275	0.000	0.000	0.000	0.000
175	H	176	THR	0	0.003	-0.005	27.992	-0.372	-0.372	0.000	0.000	0.000	0.000
176	H	177	PHE	0	-0.025	0.006	29.372	0.258	0.258	0.000	0.000	0.000	0.000
177	H	178	PRO	0	0.018	-0.005	29.155	0.070	0.070	0.000	0.000	0.000	0.000
178	H	179	ALA	0	0.013	0.024	30.400	-0.364	-0.364	0.000	0.000	0.000	0.000
179	H	180	VAL	0	-0.017	-0.010	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.013	-0.004	34.812	-0.051	-0.051	0.000	0.000	0.000	0.000
181	H	182	GLN	0	0.017	0.004	36.860	-0.166	-0.166	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.027	-0.023	40.540	0.022	0.022	0.000	0.000	0.000	0.000
183	H	184	ASP	-1	-0.899	-0.953	38.197	8.176	8.176	0.000	0.000	0.000	0.000
184	H	185	LEU	0	-0.033	0.001	36.899	0.181	0.181	0.000	0.000	0.000	0.000
185	H	186	TYR	0	0.026	0.008	31.345	-0.095	-0.095	0.000	0.000	0.000	0.000
186	H	187	THR	0	-0.041	-0.021	35.353	-0.284	-0.284	0.000	0.000	0.000	0.000
187	H	188	LEU	0	0.047	0.043	29.229	0.032	0.032	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.003	-0.007	33.557	-0.159	-0.159	0.000	0.000	0.000	0.000
189	H	190	SER	0	0.021	0.002	30.609	0.293	0.293	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.035	0.004	33.084	-0.376	-0.376	0.000	0.000	0.000	0.000
191	H	192	VAL	0	-0.020	-0.008	32.611	0.318	0.318	0.000	0.000	0.000	0.000
192	H	193	THR	0	-0.004	-0.008	34.468	-0.266	-0.266	0.000	0.000	0.000	0.000
193	H	194	VAL	0	-0.007	-0.007	35.022	0.279	0.279	0.000	0.000	0.000	0.000
194	H	195	PRO	0	0.056	0.022	37.104	-0.243	-0.243	0.000	0.000	0.000	0.000
195	H	196	SER	0	0.013	-0.014	40.270	0.132	0.132	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.011	0.007	42.344	-0.082	-0.082	0.000	0.000	0.000	0.000
197	H	198	THR	0	-0.058	-0.046	36.764	0.053	0.053	0.000	0.000	0.000	0.000
198	H	199	TRP	0	-0.045	-0.025	39.886	0.086	0.086	0.000	0.000	0.000	0.000
199	H	200	PRO	0	-0.015	0.000	41.763	-0.091	-0.091	0.000	0.000	0.000	0.000
200	H	201	SER	0	0.059	0.002	41.613	-0.139	-0.139	0.000	0.000	0.000	0.000
201	H	202	GLN	0	0.064	0.040	37.477	0.060	0.060	0.000	0.000	0.000	0.000
202	H	203	THR	0	-0.049	-0.028	36.530	-0.221	-0.221	0.000	0.000	0.000	0.000
203	H	204	VAL	0	0.039	0.049	34.793	0.231	0.231	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.019	-0.028	33.118	-0.329	-0.329	0.000	0.000	0.000	0.000
205	H	207	ASN	0	0.004	-0.011	28.170	-0.026	-0.026	0.000	0.000	0.000	0.000
206	H	208	VAL	0	0.016	0.001	28.975	0.179	0.179	0.000	0.000	0.000	0.000
207	H	209	ALA	0	0.021	0.002	25.576	-0.150	-0.150	0.000	0.000	0.000	0.000
208	H	210	HIS	0	0.020	0.024	26.983	0.122	0.122	0.000	0.000	0.000	0.000
209	H	211	PRO	0	0.050	0.015	23.079	-0.294	-0.294	0.000	0.000	0.000	0.000
210	H	212	ALA	0	0.006	0.012	25.773	-0.124	-0.124	0.000	0.000	0.000	0.000
211	H	213	SER	0	-0.004	-0.020	27.939	-0.314	-0.314	0.000	0.000	0.000	0.000
212	H	214	SER	0	-0.038	-0.017	28.143	-0.156	-0.156	0.000	0.000	0.000	0.000
213	H	215	THR	0	-0.012	-0.001	29.190	-0.224	-0.224	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.834	0.894	27.220	-10.684	-10.684	0.000	0.000	0.000	0.000
215	H	217	VAL	0	-0.016	0.003	30.392	-0.345	-0.345	0.000	0.000	0.000	0.000
216	H	218	ASP	-1	-0.768	-0.868	30.655	10.859	10.859	0.000	0.000	0.000	0.000
217	H	219	LYS	1	0.901	0.947	33.653	-8.460	-8.460	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.933	0.969	36.478	-7.795	-7.795	0.000	0.000	0.000	0.000
219	H	221	ILE	0	-0.031	-0.009	37.059	-0.186	-0.186	0.000	0.000	0.000	0.000
220	H	222	VAL	0	-0.007	-0.008	40.200	-0.011	-0.011	0.000	0.000	0.000	0.000
221	H	223	PRO	0	0.023	0.022	43.906	-0.050	-0.050	0.000	0.000	0.000	0.000

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