FMO DATABASE

FMODB ID: M34JZ

Calculation Name: 3HN5-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3HN5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5LIG1

Base Structure: X-ray

Registration Date: 2023-06-19

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333847.916222
FMO2-HF: Nuclear repulsion	2251489.783821
FMO2-HF: Total energy	-82358.132401
FMO2-MP2: Total energy	-82596.386356

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(A:30:GLU)

Summations of interaction energy for fragment #1(A:30: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.
55.169	64.642	5.965	-5.172	-10.266	0.005

Interaction energy analysis for fragmet #1(A:30:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.982 / q_NPA : -0.991

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	A	32	MET	0	-0.036	-0.028	3.716	3.158	5.521	-0.010	-1.207	-1.147	0.006
4	A	33	LEU	0	0.010	0.020	6.488	-3.361	-3.361	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.069	-0.049	8.786	0.084	0.084	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.079	0.038	11.936	-0.597	-0.597	0.000	0.000	0.000	0.000
7	A	36	ARG	1	0.869	0.930	15.501	-13.656	-13.656	0.000	0.000	0.000	0.000
8	A	37	VAL	0	0.010	0.017	18.719	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	38	MET	0	-0.094	-0.053	20.890	-0.417	-0.417	0.000	0.000	0.000	0.000
10	A	39	TYR	0	0.065	0.023	24.106	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.056	-0.028	27.662	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.014	0.010	27.036	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	42	GLU	-1	-0.882	-0.919	26.867	10.263	10.263	0.000	0.000	0.000	0.000
14	A	43	ALA	0	-0.023	-0.002	22.670	0.106	0.106	0.000	0.000	0.000	0.000
15	A	44	LEU	0	0.023	0.005	24.067	-0.488	-0.488	0.000	0.000	0.000	0.000
16	A	45	GLN	0	-0.020	-0.005	24.373	0.253	0.253	0.000	0.000	0.000	0.000
17	A	46	LEU	0	0.014	0.007	21.867	-0.409	-0.409	0.000	0.000	0.000	0.000
18	A	47	ARG	1	0.861	0.915	24.036	-12.458	-12.458	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.013	0.014	21.174	0.361	0.361	0.000	0.000	0.000	0.000
20	A	49	ASN	0	-0.037	-0.039	19.811	-0.704	-0.704	0.000	0.000	0.000	0.000
21	A	50	GLU	-1	-0.859	-0.936	16.684	17.429	17.429	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.056	-0.014	18.880	0.004	0.004	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.029	0.020	20.136	-0.413	-0.413	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.005	-0.002	16.466	0.725	0.725	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.023	-0.009	14.915	-1.167	-1.167	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.008	-0.001	14.505	0.516	0.516	0.000	0.000	0.000	0.000
27	A	56	LEU	0	0.030	0.018	9.334	-0.916	-0.916	0.000	0.000	0.000	0.000
28	A	57	TYR	0	-0.032	-0.035	12.668	0.675	0.675	0.000	0.000	0.000	0.000
29	A	58	GLN	0	0.080	0.035	8.558	0.230	0.230	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.076	-0.045	13.405	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	60	GLY	0	0.042	0.025	16.889	-1.108	-1.108	0.000	0.000	0.000	0.000
32	A	61	TYR	0	0.070	0.032	19.073	0.195	0.195	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.001	-0.001	20.770	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	63	LYS	1	0.929	0.970	18.896	-15.413	-15.413	0.000	0.000	0.000	0.000
35	A	64	HIS	1	0.804	0.907	19.776	-13.992	-13.992	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.845	-0.919	15.729	18.647	18.647	0.000	0.000	0.000	0.000
37	A	66	PRO	0	-0.035	0.000	13.952	1.094	1.094	0.000	0.000	0.000	0.000
38	A	67	ILE	0	0.047	0.027	7.169	0.120	0.120	0.000	0.000	0.000	0.000
39	A	68	ASN	0	-0.039	-0.025	10.926	-3.127	-3.127	0.000	0.000	0.000	0.000
40	A	69	VAL	0	0.022	0.014	9.882	2.551	2.551	0.000	0.000	0.000	0.000
41	A	70	TYR	0	0.004	0.007	12.070	-1.520	-1.520	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.010	0.000	14.577	0.750	0.750	0.000	0.000	0.000	0.000
43	A	72	ASN	0	0.021	0.013	17.363	-1.091	-1.091	0.000	0.000	0.000	0.000
44	A	73	GLN	0	0.004	-0.028	19.118	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.893	-0.933	21.520	12.279	12.279	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.045	0.042	21.090	-0.193	-0.193	0.000	0.000	0.000	0.000
47	A	76	MET	0	-0.042	-0.029	16.129	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.011	-0.016	11.268	0.573	0.573	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.033	-0.035	9.686	0.370	0.370	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.002	0.006	7.583	-0.200	-0.200	0.000	0.000	0.000	0.000
51	A	80	ASN	0	-0.023	-0.003	3.173	-11.387	-10.065	0.121	-0.723	-0.720	0.006
52	A	81	LEU	0	0.018	0.012	2.779	6.273	8.849	1.114	-0.955	-2.734	0.004
53	A	82	PHE	0	0.040	0.015	2.507	-4.307	-1.145	4.726	-2.326	-5.562	-0.011
54	A	83	ASP	-1	-0.782	-0.854	3.655	27.034	27.084	0.014	0.039	-0.103	0.000
55	A	84	GLY	0	-0.026	-0.018	6.345	0.321	0.321	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.867	-0.896	9.870	18.583	18.583	0.000	0.000	0.000	0.000
57	A	86	TYR	0	-0.078	-0.071	6.415	1.298	1.298	0.000	0.000	0.000	0.000
58	A	87	GLN	0	-0.055	-0.021	12.825	-1.337	-1.337	0.000	0.000	0.000	0.000
59	A	88	MET	0	0.003	0.010	12.361	0.653	0.653	0.000	0.000	0.000	0.000
60	A	89	ILE	0	-0.007	-0.003	15.704	-1.160	-1.160	0.000	0.000	0.000	0.000
61	A	90	THR	0	0.083	0.040	18.003	0.799	0.799	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.920	0.970	19.138	-15.155	-15.155	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.013	-0.024	20.840	-0.560	-0.560	0.000	0.000	0.000	0.000
64	A	93	GLY	0	-0.006	-0.007	24.475	0.074	0.074	0.000	0.000	0.000	0.000
65	A	94	ASN	0	-0.095	-0.051	21.139	0.548	0.548	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.051	0.006	23.476	0.501	0.501	0.000	0.000	0.000	0.000
67	A	96	PRO	0	-0.070	0.000	25.122	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	97	TRP	0	0.012	-0.029	21.832	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	98	THR	0	0.023	0.021	28.863	0.142	0.142	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.031	-0.033	27.979	0.298	0.298	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.945	-0.970	28.906	9.621	9.621	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.025	0.013	28.304	0.262	0.262	0.000	0.000	0.000	0.000
73	A	102	ARG	1	0.780	0.900	21.631	-12.987	-12.987	0.000	0.000	0.000	0.000
74	A	103	ASP	-1	-0.843	-0.925	23.703	12.008	12.008	0.000	0.000	0.000	0.000
75	A	104	THR	0	-0.143	-0.078	19.695	0.659	0.659	0.000	0.000	0.000	0.000
76	A	105	ILE	0	0.022	0.019	17.847	-0.522	-0.522	0.000	0.000	0.000	0.000
77	A	106	ASN	0	-0.009	-0.016	16.993	1.134	1.134	0.000	0.000	0.000	0.000
78	A	107	VAL	0	0.003	0.002	11.961	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.008	-0.020	12.509	0.403	0.403	0.000	0.000	0.000	0.000
80	A	109	VAL	0	-0.081	-0.038	6.422	-0.495	-0.495	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.008	-0.002	8.614	0.549	0.549	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.042	0.026	6.358	-1.827	-1.827	0.000	0.000	0.000	0.000
83	A	112	ASN	0	-0.023	-0.019	6.809	2.690	2.690	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.021	-0.007	8.591	-2.123	-2.123	0.000	0.000	0.000	0.000
85	A	114	VAL	0	-0.020	-0.015	11.222	0.855	0.855	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.021	-0.019	14.037	-0.513	-0.513	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.804	-0.887	15.670	15.914	15.914	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.016	-0.010	17.456	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.806	-0.896	20.220	11.150	11.150	0.000	0.000	0.000	0.000
90	A	119	VAL	0	-0.027	-0.014	23.395	0.071	0.071	0.000	0.000	0.000	0.000
91	A	120	THR	0	0.059	0.023	26.100	-0.366	-0.366	0.000	0.000	0.000	0.000
92	A	121	PRO	0	-0.003	0.000	28.702	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	122	TYR	0	0.014	0.018	30.356	-0.393	-0.393	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.035	-0.058	33.241	-0.281	-0.281	0.000	0.000	0.000	0.000
95	A	124	LEU	0	0.002	0.008	30.311	0.404	0.404	0.000	0.000	0.000	0.000
96	A	125	VAL	0	-0.028	-0.008	33.337	-0.337	-0.337	0.000	0.000	0.000	0.000
97	A	126	ARG	1	0.794	0.867	32.356	-9.000	-9.000	0.000	0.000	0.000	0.000
98	A	127	ASP	-1	-0.848	-0.920	37.174	7.606	7.606	0.000	0.000	0.000	0.000
99	A	128	ALA	0	-0.009	0.000	36.246	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.040	-0.010	38.311	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	130	MET	0	-0.031	-0.010	37.761	0.043	0.043	0.000	0.000	0.000	0.000
102	A	131	THR	0	-0.015	-0.012	40.776	0.140	0.140	0.000	0.000	0.000	0.000
103	A	132	LEU	0	-0.016	-0.008	42.687	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.819	-0.899	44.800	6.551	6.551	0.000	0.000	0.000	0.000
105	A	134	GLY	0	-0.009	-0.002	48.591	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	135	ASN	0	-0.001	-0.019	47.520	0.232	0.232	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.880	0.923	47.414	-6.096	-6.096	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.010	0.003	41.595	0.068	0.068	0.000	0.000	0.000	0.000
109	A	138	ASN	0	0.006	0.011	45.022	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	139	ALA	0	0.014	0.013	41.070	0.130	0.130	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.008	-0.004	42.228	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	141	PHE	0	0.011	-0.004	39.072	0.233	0.233	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.899	0.943	40.256	-7.434	-7.434	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.014	0.018	39.250	0.286	0.286	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.808	-0.888	35.732	8.624	8.624	0.000	0.000	0.000	0.000
116	A	145	LYS	1	0.812	0.878	37.036	-7.059	-7.059	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.019	-0.006	33.023	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	147	ALA	0	-0.036	-0.012	33.966	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	148	GLY	0	-0.029	-0.006	35.975	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.029	0.005	37.203	0.201	0.201	0.000	0.000	0.000	0.000
121	A	150	GLY	0	-0.003	0.001	39.430	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	151	ILE	0	-0.026	-0.019	38.580	0.262	0.262	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.899	-0.949	37.353	8.127	8.127	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.850	0.919	36.012	-8.443	-8.443	0.000	0.000	0.000	0.000
125	A	154	VAL	0	-0.006	0.010	38.002	0.241	0.241	0.000	0.000	0.000	0.000
126	A	155	PHE	0	0.003	-0.008	32.861	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	156	PHE	0	0.010	0.015	36.770	0.212	0.212	0.000	0.000	0.000	0.000
128	A	157	MET	0	-0.071	-0.019	32.892	0.081	0.081	0.000	0.000	0.000	0.000
129	A	158	LEU	0	0.019	0.007	35.898	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	159	SER	0	0.018	-0.010	31.408	0.098	0.098	0.000	0.000	0.000	0.000
131	A	160	THR	0	0.028	0.003	33.122	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	161	THR	0	-0.101	-0.053	28.870	0.147	0.147	0.000	0.000	0.000	0.000
133	A	162	GLN	0	0.048	0.014	24.560	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	163	PHE	0	0.006	0.018	22.633	0.076	0.076	0.000	0.000	0.000	0.000
135	A	164	VAL	0	-0.005	0.007	26.966	-0.206	-0.206	0.000	0.000	0.000	0.000
136	A	165	ASN	0	-0.009	-0.026	25.912	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.754	-0.896	28.823	10.667	10.667	0.000	0.000	0.000	0.000
138	A	167	ALA	0	-0.029	-0.003	27.960	-0.378	-0.378	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.884	-0.900	25.356	12.505	12.505	0.000	0.000	0.000	0.000
140	A	169	HIS	1	0.919	0.942	29.710	-9.549	-9.549	0.000	0.000	0.000	0.000
141	A	170	ASN	0	-0.004	0.008	32.792	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	171	VAL	0	-0.047	-0.012	34.593	-0.211	-0.211	0.000	0.000	0.000	0.000
143	A	172	ASP	-1	-0.733	-0.844	37.178	7.544	7.544	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.787	0.872	33.704	-8.727	-8.727	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.069	-0.043	37.958	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	175	ASP	-1	-0.759	-0.871	38.471	8.570	8.570	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.770	-0.836	41.112	6.812	6.812	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.040	-0.011	41.911	0.191	0.191	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.899	-0.927	44.269	6.516	6.516	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.035	-0.036	47.309	0.014	0.014	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.041	0.034	41.691	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.844	-0.915	44.982	7.074	7.074	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.048	-0.017	46.570	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	183	TYR	0	-0.017	-0.020	44.475	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	184	ASP	-1	-0.803	-0.873	42.065	7.763	7.763	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.869	-0.933	43.767	7.061	7.061	0.000	0.000	0.000	0.000
157	A	186	THR	0	0.049	0.022	40.845	0.096	0.096	0.000	0.000	0.000	0.000
158	A	187	GLY	0	-0.043	-0.013	42.233	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	188	LYS	1	0.819	0.920	44.107	-6.820	-6.820	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.013	-0.009	43.903	0.182	0.182	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.025	-0.041	42.931	-0.135	-0.135	0.000	0.000	0.000	0.000
162	A	191	THR	0	-0.045	-0.039	44.283	0.121	0.121	0.000	0.000	0.000	0.000
163	A	192	PHE	0	-0.030	-0.002	39.711	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.003	0.007	45.560	-0.124	-0.124	0.000	0.000	0.000	0.000
165	A	194	THR	0	-0.051	-0.042	46.699	0.088	0.088	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.831	0.924	42.705	-7.396	-7.396	0.000	0.000	0.000	0.000
167	A	196	ASP	-1	-0.809	-0.876	47.053	6.409	6.409	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.034	-0.056	42.211	0.028	0.028	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.026	-0.044	46.527	0.068	0.068	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.896	-0.941	48.690	6.381	6.381	0.000	0.000	0.000	0.000
171	A	200	ASN	0	-0.023	0.008	41.013	0.164	0.164	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.073	0.021	43.176	0.050	0.050	0.000	0.000	0.000	0.000
173	A	202	MET	0	-0.015	0.006	37.328	0.132	0.132	0.000	0.000	0.000	0.000
174	A	203	PHE	0	0.084	0.035	39.920	0.152	0.152	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.017	-0.003	41.690	0.033	0.033	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.107	-0.067	39.376	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.002	0.009	37.986	0.064	0.064	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.056	0.025	39.400	0.038	0.038	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.908	0.974	42.389	-7.134	-7.134	0.000	0.000	0.000	0.000
180	A	209	ARG	1	0.940	0.962	35.527	-8.758	-8.758	0.000	0.000	0.000	0.000
181	A	210	GLY	0	-0.005	0.011	38.760	0.089	0.089	0.000	0.000	0.000	0.000
182	A	211	THR	0	-0.104	-0.051	34.624	0.128	0.128	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.021	0.011	36.526	0.041	0.041	0.000	0.000	0.000	0.000
184	A	213	PHE	0	-0.009	-0.003	31.162	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.044	0.010	34.516	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.757	0.868	26.344	-11.171	-11.171	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.058	0.020	34.011	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	217	CYS	0	-0.073	-0.016	31.996	0.372	0.372	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.045	0.031	34.052	-0.343	-0.343	0.000	0.000	0.000	0.000
190	A	219	TRP	0	0.016	-0.003	29.893	0.388	0.388	0.000	0.000	0.000	0.000
191	A	220	PRO	0	-0.014	0.005	32.516	-0.320	-0.320	0.000	0.000	0.000	0.000
192	A	221	LYS	1	0.876	0.927	34.879	-7.296	-7.296	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.002	-0.002	34.957	0.016	0.016	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.029	-0.012	30.327	0.370	0.370	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.792	-0.882	25.846	11.942	11.942	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.034	-0.032	25.093	0.388	0.388	0.000	0.000	0.000	0.000
197	A	226	GLY	0	0.048	0.046	28.595	-0.332	-0.332	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.028	-0.014	28.315	0.485	0.485	0.000	0.000	0.000	0.000
199	A	228	TYR	0	0.036	0.004	28.033	-0.405	-0.405	0.000	0.000	0.000	0.000
200	A	229	SER	0	0.002	0.000	31.105	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.905	0.938	28.569	-10.036	-10.036	0.000	0.000	0.000	0.000
202	A	231	VAL	0	0.008	0.018	28.073	-0.347	-0.347	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.015	0.016	30.959	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.835	0.892	33.174	-8.943	-8.943	0.000	0.000	0.000	0.000
205	A	234	LEU	0	-0.005	0.002	35.244	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	235	LYS	1	0.891	0.961	37.492	-7.325	-7.325	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLU)