FMO DATABASE

FMODB ID: 52G2Z

Calculation Name: 1OSP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OSP

Chain ID: H

ChEMBL ID:

UniProt ID: P01867

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2209547.993779
FMO2-HF: Nuclear repulsion	2126918.663645
FMO2-HF: Total energy	-82629.330134
FMO2-MP2: Total energy	-82869.516856

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.
-6.96	0.060999999999985	1.48	-3.588	-4.913	0.016

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 : -0.939 / q_NPA : -0.974

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	0.002	0.014	2.982	3.296	6.730	0.172	-1.678	-1.928	0.001
4	H	4	LEU	0	-0.005	-0.019	5.826	-3.150	-3.150	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.021	-0.025	8.872	0.366	0.366	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.744	-0.848	12.278	20.216	20.216	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.008	0.005	15.574	-0.543	-0.543	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.030	0.004	18.828	-0.180	-0.180	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.016	-0.008	22.403	0.082	0.082	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.071	0.039	25.356	0.025	0.025	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.058	-0.023	26.352	-0.129	-0.129	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.001	0.009	28.688	-0.133	-0.133	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.967	0.984	31.085	-8.204	-8.204	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.061	0.026	34.280	0.071	0.071	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.059	-0.021	35.567	-0.256	-0.256	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.035	-0.022	33.423	0.012	0.012	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.017	-0.010	28.995	0.010	0.010	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.044	-0.002	24.595	-0.058	-0.058	0.000	0.000	0.000	0.000
19	H	19	SER	0	0.000	-0.009	24.695	0.051	0.051	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.021	0.000	19.696	-0.062	-0.062	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.021	-0.021	17.393	-0.321	-0.321	0.000	0.000	0.000	0.000
22	H	22	CYS	0	0.013	0.036	12.409	0.699	0.699	0.000	0.000	0.000	0.000
23	H	23	SER	0	-0.033	-0.027	13.506	-0.509	-0.509	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.004	-0.006	7.958	1.101	1.101	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.031	-0.015	7.331	-1.051	-1.051	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.044	0.018	3.401	2.191	2.320	0.008	-0.082	-0.055	0.000
27	H	27	GLU	-1	-0.775	-0.859	3.484	36.489	37.253	0.012	-0.313	-0.463	-0.002
28	H	28	PRO	0	-0.020	0.013	6.198	-1.166	-1.166	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.026	-0.006	10.017	0.461	0.461	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.083	-0.049	12.042	-0.653	-0.653	0.000	0.000	0.000	0.000
31	H	31	SER	0	0.007	0.002	11.220	-1.634	-1.634	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.040	0.030	11.614	1.290	1.290	0.000	0.000	0.000	0.000
33	H	33	PHE	0	-0.073	-0.036	12.437	-1.961	-1.961	0.000	0.000	0.000	0.000
34	H	34	TRP	0	0.046	0.030	7.764	1.844	1.844	0.000	0.000	0.000	0.000
35	H	35	ASP	-1	-0.768	-0.922	13.527	18.116	18.116	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.022	0.026	14.878	0.826	0.826	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.016	-0.007	14.780	-0.861	-0.861	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.819	0.894	18.277	-11.707	-11.707	0.000	0.000	0.000	0.000
39	H	39	LYS	1	0.922	0.947	19.171	-15.432	-15.432	0.000	0.000	0.000	0.000
40	H	40	PHE	0	0.013	-0.005	21.875	-0.230	-0.230	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.059	0.012	25.336	0.238	0.238	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.031	0.003	27.463	-0.061	-0.061	0.000	0.000	0.000	0.000
43	H	43	ASN	0	-0.016	-0.009	22.646	0.507	0.507	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.868	0.954	23.968	-11.167	-11.167	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.007	0.002	18.259	0.019	0.019	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.809	-0.912	21.601	11.207	11.207	0.000	0.000	0.000	0.000
47	H	47	PHE	0	-0.004	0.029	18.185	0.200	0.200	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.009	0.006	20.271	-0.708	-0.708	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.052	0.003	20.069	-0.790	-0.790	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.008	0.006	16.975	0.550	0.550	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.040	-0.011	16.953	-0.978	-0.978	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.971	0.979	16.505	-13.764	-13.764	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.022	0.012	17.171	-0.613	-0.613	0.000	0.000	0.000	0.000
54	H	54	GLY	0	-0.009	-0.012	18.343	-0.576	-0.576	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.058	-0.025	19.681	-0.553	-0.553	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.021	0.029	21.152	-0.426	-0.426	0.000	0.000	0.000	0.000
57	H	57	THR	0	-0.023	-0.023	21.017	0.670	0.670	0.000	0.000	0.000	0.000
58	H	58	TYR	0	-0.007	0.007	21.890	-0.365	-0.365	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.035	0.005	22.640	0.594	0.594	0.000	0.000	0.000	0.000
60	H	60	ASN	0	0.013	0.002	24.215	-0.720	-0.720	0.000	0.000	0.000	0.000
61	H	61	PRO	0	0.009	-0.002	25.865	-0.209	-0.209	0.000	0.000	0.000	0.000
62	H	62	SER	0	-0.036	-0.022	28.835	-0.440	-0.440	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.077	-0.015	25.001	-0.050	-0.050	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.947	0.983	29.241	-9.247	-9.247	0.000	0.000	0.000	0.000
65	H	65	SER	0	0.016	0.007	30.550	-0.396	-0.396	0.000	0.000	0.000	0.000
66	H	66	PRO	0	0.007	0.009	29.440	0.374	0.374	0.000	0.000	0.000	0.000
67	H	67	ILE	0	-0.005	-0.010	23.175	0.001	0.001	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.053	-0.020	25.766	-0.186	-0.186	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.016	0.010	19.243	0.274	0.274	0.000	0.000	0.000	0.000
70	H	70	THR	0	0.004	0.007	21.531	-0.142	-0.142	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.978	0.978	17.127	-13.975	-13.975	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.801	-0.879	18.207	12.620	12.620	0.000	0.000	0.000	0.000
73	H	73	THR	0	0.012	-0.016	15.993	0.448	0.448	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.058	-0.007	15.664	0.564	0.564	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.905	0.937	16.279	-12.749	-12.749	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.040	-0.009	9.604	0.048	0.048	0.000	0.000	0.000	0.000
77	H	77	HIS	0	0.000	0.012	13.047	0.456	0.456	0.000	0.000	0.000	0.000
78	H	78	TYR	0	-0.029	-0.039	12.285	-0.335	-0.335	0.000	0.000	0.000	0.000
79	H	79	TYR	0	-0.023	-0.024	17.248	0.246	0.246	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.023	0.025	19.865	-0.030	-0.030	0.000	0.000	0.000	0.000
81	H	81	GLN	0	-0.024	-0.022	21.668	-0.441	-0.441	0.000	0.000	0.000	0.000
82	H	82	LEU	0	0.017	0.017	25.431	-0.041	-0.041	0.000	0.000	0.000	0.000
83	H	83	ASN	0	0.036	0.029	27.843	-0.084	-0.084	0.000	0.000	0.000	0.000
84	H	84	SER	0	-0.042	-0.017	31.514	-0.024	-0.024	0.000	0.000	0.000	0.000
85	H	85	VAL	0	0.000	0.020	29.108	-0.059	-0.059	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.011	-0.029	32.154	-0.432	-0.432	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.028	-0.018	32.167	0.202	0.202	0.000	0.000	0.000	0.000
88	H	88	GLU	-1	-0.938	-0.956	31.974	9.354	9.354	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.806	-0.879	28.126	10.659	10.659	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.013	0.011	27.083	0.427	0.427	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.012	-0.012	23.572	-0.030	-0.030	0.000	0.000	0.000	0.000
92	H	92	THR	0	-0.016	0.015	18.737	-0.099	-0.099	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.029	-0.040	19.338	0.102	0.102	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.015	0.001	13.986	-0.452	-0.452	0.000	0.000	0.000	0.000
95	H	95	CYS	0	-0.103	-0.049	12.504	-0.561	-0.561	0.000	0.000	0.000	0.000
96	H	96	ALA	0	0.036	-0.009	10.140	1.375	1.375	0.000	0.000	0.000	0.000
97	H	97	ARG	1	0.827	0.932	5.935	-37.003	-37.003	0.000	0.000	0.000	0.000
98	H	98	SER	0	-0.024	-0.032	9.791	1.010	1.010	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.800	0.858	9.275	-23.535	-23.535	0.000	0.000	0.000	0.000
100	H	100	ASP	-1	-0.827	-0.887	9.495	25.677	25.677	0.000	0.000	0.000	0.000
101	H	101	TYR	0	-0.043	-0.059	7.129	-0.712	-0.712	0.000	0.000	0.000	0.000
102	H	102	TYR	0	-0.044	-0.025	13.095	-1.202	-1.202	0.000	0.000	0.000	0.000
103	H	103	GLY	0	-0.006	-0.001	16.373	0.521	0.521	0.000	0.000	0.000	0.000
104	H	104	SER	0	0.004	0.001	17.695	0.373	0.373	0.000	0.000	0.000	0.000
105	H	105	SER	0	0.000	0.014	13.976	0.578	0.578	0.000	0.000	0.000	0.000
106	H	106	GLY	0	0.034	0.019	14.553	-0.563	-0.563	0.000	0.000	0.000	0.000
107	H	107	PHE	0	-0.001	0.000	11.959	0.565	0.565	0.000	0.000	0.000	0.000
108	H	108	ALA	0	0.000	0.011	7.591	-0.554	-0.554	0.000	0.000	0.000	0.000
109	H	109	PHE	0	0.006	0.018	2.696	-6.189	-3.495	1.288	-1.515	-2.467	0.017
110	H	110	TRP	0	-0.038	-0.032	6.734	-5.843	-5.843	0.000	0.000	0.000	0.000
111	H	111	GLY	0	0.076	0.046	8.480	2.524	2.524	0.000	0.000	0.000	0.000
112	H	112	GLU	-1	-0.935	-0.963	10.685	19.804	19.804	0.000	0.000	0.000	0.000
113	H	113	GLY	0	-0.016	-0.011	13.189	-0.945	-0.945	0.000	0.000	0.000	0.000
114	H	114	THR	0	-0.016	-0.015	16.027	-0.718	-0.718	0.000	0.000	0.000	0.000
115	H	115	LEU	0	-0.021	-0.003	19.360	-0.193	-0.193	0.000	0.000	0.000	0.000
116	H	116	VAL	0	-0.005	-0.004	22.706	-0.297	-0.297	0.000	0.000	0.000	0.000
117	H	117	THR	0	-0.024	-0.021	25.235	-0.148	-0.148	0.000	0.000	0.000	0.000
118	H	118	VAL	0	0.009	0.005	28.844	-0.142	-0.142	0.000	0.000	0.000	0.000
119	H	119	SER	0	0.024	-0.010	31.338	-0.305	-0.305	0.000	0.000	0.000	0.000
120	H	120	ALA	0	0.002	-0.011	34.775	0.037	0.037	0.000	0.000	0.000	0.000
121	H	121	ALA	0	-0.044	-0.005	36.985	-0.199	-0.199	0.000	0.000	0.000	0.000
122	H	122	LYS	1	0.980	0.986	36.916	-7.223	-7.223	0.000	0.000	0.000	0.000
123	H	123	THR	0	0.029	0.005	33.868	0.053	0.053	0.000	0.000	0.000	0.000
124	H	124	THR	0	-0.053	-0.023	36.166	-0.285	-0.285	0.000	0.000	0.000	0.000
125	H	125	PRO	0	0.046	0.032	35.792	0.232	0.232	0.000	0.000	0.000	0.000
126	H	126	PRO	0	0.008	0.013	34.166	-0.198	-0.198	0.000	0.000	0.000	0.000
127	H	127	SER	0	-0.023	0.005	37.276	-0.168	-0.168	0.000	0.000	0.000	0.000
128	H	128	VAL	0	-0.007	-0.011	36.657	0.036	0.036	0.000	0.000	0.000	0.000
129	H	129	TYR	0	-0.013	-0.023	38.991	-0.181	-0.181	0.000	0.000	0.000	0.000
130	H	130	PRO	0	0.035	0.019	40.088	0.195	0.195	0.000	0.000	0.000	0.000
131	H	131	LEU	0	-0.062	-0.027	38.877	-0.162	-0.162	0.000	0.000	0.000	0.000
132	H	132	ALA	0	0.035	0.012	41.481	0.176	0.176	0.000	0.000	0.000	0.000
133	H	133	PRO	0	-0.020	-0.065	43.526	-0.099	-0.099	0.000	0.000	0.000	0.000
134	H	134	GLY	0	0.068	0.111	46.398	-0.073	-0.073	0.000	0.000	0.000	0.000
135	H	135	CYS	0	-0.091	-0.067	49.271	0.064	0.064	0.000	0.000	0.000	0.000
136	H	136	GLY	0	0.003	0.007	51.697	-0.035	-0.035	0.000	0.000	0.000	0.000
137	H	137	ASP	-1	-0.918	-0.945	51.734	5.884	5.884	0.000	0.000	0.000	0.000
138	H	138	THR	0	-0.014	-0.008	50.606	0.075	0.075	0.000	0.000	0.000	0.000
139	H	139	THR	0	-0.008	-0.027	45.173	-0.031	-0.031	0.000	0.000	0.000	0.000
140	H	140	GLY	0	0.048	0.040	46.609	-0.086	-0.086	0.000	0.000	0.000	0.000
141	H	141	SER	0	-0.007	0.003	43.177	-0.016	-0.016	0.000	0.000	0.000	0.000
142	H	142	SER	0	0.038	0.020	39.197	0.022	0.022	0.000	0.000	0.000	0.000
143	H	143	VAL	0	-0.043	-0.008	40.601	-0.158	-0.158	0.000	0.000	0.000	0.000
144	H	144	THR	0	-0.024	-0.022	37.434	0.176	0.176	0.000	0.000	0.000	0.000
145	H	145	LEU	0	0.000	0.014	38.231	-0.225	-0.225	0.000	0.000	0.000	0.000
146	H	146	GLY	0	0.047	-0.005	36.659	0.276	0.276	0.000	0.000	0.000	0.000
147	H	147	CYS	0	-0.093	-0.016	33.754	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	148	LEU	0	0.000	0.017	36.038	0.215	0.215	0.000	0.000	0.000	0.000
149	H	149	VAL	0	0.014	0.004	33.400	-0.153	-0.153	0.000	0.000	0.000	0.000
150	H	150	LYS	1	0.972	0.959	36.235	-7.273	-7.273	0.000	0.000	0.000	0.000
151	H	151	GLY	0	0.010	0.010	38.718	-0.086	-0.086	0.000	0.000	0.000	0.000
152	H	152	TYR	0	0.015	0.008	30.836	-0.238	-0.238	0.000	0.000	0.000	0.000
153	H	153	PHE	0	-0.016	-0.035	34.076	0.027	0.027	0.000	0.000	0.000	0.000
154	H	154	PRO	0	-0.026	0.010	30.707	0.104	0.104	0.000	0.000	0.000	0.000
155	H	155	GLU	-1	-0.744	-0.872	27.944	10.818	10.818	0.000	0.000	0.000	0.000
156	H	156	SER	0	-0.053	-0.025	25.289	0.451	0.451	0.000	0.000	0.000	0.000
157	H	157	VAL	0	0.000	0.000	27.289	-0.207	-0.207	0.000	0.000	0.000	0.000
158	H	158	THR	0	-0.046	-0.027	24.682	0.468	0.468	0.000	0.000	0.000	0.000
159	H	159	VAL	0	0.002	0.002	27.343	-0.327	-0.327	0.000	0.000	0.000	0.000
160	H	160	THR	0	-0.015	0.004	27.462	0.502	0.502	0.000	0.000	0.000	0.000
161	H	161	TRP	0	0.007	-0.007	29.118	-0.514	-0.514	0.000	0.000	0.000	0.000
162	H	162	ASN	0	-0.021	-0.003	30.677	0.127	0.127	0.000	0.000	0.000	0.000
163	H	163	SER	0	0.030	0.020	33.291	-0.232	-0.232	0.000	0.000	0.000	0.000
164	H	164	GLY	0	0.045	0.030	35.138	0.116	0.116	0.000	0.000	0.000	0.000
165	H	165	SER	0	-0.061	-0.040	35.209	0.084	0.084	0.000	0.000	0.000	0.000
166	H	166	LEU	0	0.032	0.018	31.534	0.187	0.187	0.000	0.000	0.000	0.000
167	H	167	SER	0	-0.046	-0.016	30.709	0.321	0.321	0.000	0.000	0.000	0.000
168	H	168	SER	0	0.020	0.015	30.898	-0.273	-0.273	0.000	0.000	0.000	0.000
169	H	169	SER	0	0.016	0.017	30.469	0.367	0.367	0.000	0.000	0.000	0.000
170	H	170	VAL	0	-0.014	-0.017	28.258	-0.351	-0.351	0.000	0.000	0.000	0.000
171	H	171	HIS	0	0.003	0.017	28.904	0.424	0.424	0.000	0.000	0.000	0.000
172	H	172	THR	0	0.014	0.007	26.811	-0.462	-0.462	0.000	0.000	0.000	0.000
173	H	173	PHE	0	-0.014	-0.014	28.851	0.226	0.226	0.000	0.000	0.000	0.000
174	H	174	PRO	0	0.014	-0.010	28.096	0.000	0.000	0.000	0.000	0.000	0.000
175	H	175	ALA	0	0.007	0.030	29.641	-0.400	-0.400	0.000	0.000	0.000	0.000
176	H	176	LEU	0	-0.016	-0.012	31.448	0.106	0.106	0.000	0.000	0.000	0.000
177	H	177	LEU	0	-0.036	-0.002	34.241	-0.196	-0.196	0.000	0.000	0.000	0.000
178	H	178	GLN	0	-0.002	-0.009	36.302	-0.210	-0.210	0.000	0.000	0.000	0.000
179	H	179	SER	0	-0.027	-0.028	40.128	-0.007	-0.007	0.000	0.000	0.000	0.000
180	H	180	GLY	0	0.009	0.012	39.174	-0.090	-0.090	0.000	0.000	0.000	0.000
181	H	181	LEU	0	-0.043	-0.013	37.793	0.118	0.118	0.000	0.000	0.000	0.000
182	H	182	TYR	0	0.035	0.013	31.127	-0.078	-0.078	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.041	-0.027	35.524	-0.267	-0.267	0.000	0.000	0.000	0.000
184	H	184	MET	0	0.012	0.028	29.532	0.018	0.018	0.000	0.000	0.000	0.000
185	H	185	SER	0	0.020	0.005	33.371	-0.296	-0.296	0.000	0.000	0.000	0.000
186	H	186	SER	0	0.004	0.010	30.836	0.328	0.328	0.000	0.000	0.000	0.000
187	H	187	SER	0	0.019	0.004	32.820	-0.361	-0.361	0.000	0.000	0.000	0.000
188	H	188	VAL	0	0.017	0.001	32.296	0.358	0.358	0.000	0.000	0.000	0.000
189	H	189	THR	0	0.006	0.017	34.358	-0.389	-0.389	0.000	0.000	0.000	0.000
190	H	190	VAL	0	0.021	0.000	35.174	0.313	0.313	0.000	0.000	0.000	0.000
191	H	191	PRO	0	0.035	0.021	36.971	-0.212	-0.212	0.000	0.000	0.000	0.000
192	H	192	SER	0	0.086	0.013	40.173	0.034	0.034	0.000	0.000	0.000	0.000
193	H	193	SER	0	-0.055	-0.024	43.195	-0.040	-0.040	0.000	0.000	0.000	0.000
194	H	194	THR	0	-0.071	-0.063	39.286	0.064	0.064	0.000	0.000	0.000	0.000
195	H	195	TRP	0	0.062	0.033	40.883	0.101	0.101	0.000	0.000	0.000	0.000
196	H	196	PRO	0	0.000	0.013	42.245	-0.005	-0.005	0.000	0.000	0.000	0.000
197	H	197	SER	0	-0.069	-0.032	44.556	-0.039	-0.039	0.000	0.000	0.000	0.000
198	H	198	GLN	0	-0.001	-0.009	40.002	0.130	0.130	0.000	0.000	0.000	0.000
199	H	199	THR	0	0.008	-0.002	39.509	0.038	0.038	0.000	0.000	0.000	0.000
200	H	200	VAL	0	0.015	0.001	36.194	0.220	0.220	0.000	0.000	0.000	0.000
201	H	201	THR	0	-0.040	-0.028	35.984	-0.328	-0.328	0.000	0.000	0.000	0.000
202	H	203	SER	0	0.015	-0.016	31.162	-0.170	-0.170	0.000	0.000	0.000	0.000
203	H	204	VAL	0	-0.021	-0.026	31.125	0.333	0.333	0.000	0.000	0.000	0.000
204	H	205	ALA	0	0.032	0.035	28.311	-0.258	-0.258	0.000	0.000	0.000	0.000
205	H	206	HIS	0	0.010	0.004	29.483	0.028	0.028	0.000	0.000	0.000	0.000
206	H	207	PRO	0	0.063	0.017	25.713	-0.308	-0.308	0.000	0.000	0.000	0.000
207	H	208	ALA	0	-0.004	0.008	28.508	-0.164	-0.164	0.000	0.000	0.000	0.000
208	H	209	SER	0	-0.045	-0.040	30.163	-0.280	-0.280	0.000	0.000	0.000	0.000
209	H	210	SER	0	-0.042	-0.017	31.302	-0.207	-0.207	0.000	0.000	0.000	0.000
210	H	211	THR	0	-0.008	-0.006	32.315	-0.253	-0.253	0.000	0.000	0.000	0.000
211	H	212	THR	0	0.017	-0.025	31.487	0.473	0.473	0.000	0.000	0.000	0.000
212	H	213	VAL	0	-0.060	-0.018	33.597	-0.302	-0.302	0.000	0.000	0.000	0.000
213	H	214	ASP	-1	-0.799	-0.871	34.498	9.277	9.277	0.000	0.000	0.000	0.000
214	H	215	LYS	1	0.833	0.915	36.842	-8.016	-8.016	0.000	0.000	0.000	0.000
215	H	216	LYS	1	0.954	0.984	38.561	-6.925	-6.925	0.000	0.000	0.000	0.000
216	H	217	LEU	0	-0.039	-0.026	38.556	-0.151	-0.151	0.000	0.000	0.000	0.000
217	H	218	GLU	-1	-0.933	-0.962	41.987	6.605	6.605	0.000	0.000	0.000	0.000

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