FMO DATABASE

FMODB ID: MVV3Z

Calculation Name: 4DHI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHI

Chain ID: B

ChEMBL ID:

UniProt ID: Q9XVR6

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3125025.255213
FMO2-HF: Nuclear repulsion	3028790.438845
FMO2-HF: Total energy	-96234.816369
FMO2-MP2: Total energy	-96513.829155

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(B:38:GLN)

Summations of interaction energy for fragment #1(B:38:GLN)

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.
-20.433	-16.595	11.232	-5.23	-9.838	0.034

Interaction energy analysis for fragmet #1(B:38:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : 0.028

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	B	40	SER	0	-0.002	-0.004	3.847	-2.311	-0.788	0.006	-0.658	-0.871	0.001
4	B	41	VAL	0	-0.008	0.027	2.160	-1.586	-0.470	4.369	-1.948	-3.536	0.004
5	B	42	PRO	0	0.061	0.039	4.726	0.811	0.865	-0.001	-0.010	-0.043	0.000
6	B	43	LEU	0	-0.007	0.003	6.349	0.984	0.984	0.000	0.000	0.000	0.000
7	B	44	VAL	0	0.012	0.001	7.602	0.652	0.652	0.000	0.000	0.000	0.000
8	B	45	ALA	0	-0.023	0.006	7.048	-0.331	-0.331	0.000	0.000	0.000	0.000
9	B	46	THR	0	0.018	-0.007	9.127	0.080	0.080	0.000	0.000	0.000	0.000
10	B	47	LEU	0	-0.016	0.002	11.137	-0.066	-0.066	0.000	0.000	0.000	0.000
11	B	48	ALA	0	0.005	0.012	11.103	-0.066	-0.066	0.000	0.000	0.000	0.000
12	B	49	PRO	0	0.042	0.016	13.026	0.074	0.074	0.000	0.000	0.000	0.000
13	B	50	PHE	0	0.026	-0.001	13.636	-0.134	-0.134	0.000	0.000	0.000	0.000
14	B	51	SER	0	-0.007	-0.013	13.818	-0.093	-0.093	0.000	0.000	0.000	0.000
15	B	52	ILE	0	-0.024	-0.009	10.468	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	53	LEU	0	0.061	0.045	8.826	-0.247	-0.247	0.000	0.000	0.000	0.000
17	B	54	CYS	0	-0.063	-0.051	10.175	-0.214	-0.214	0.000	0.000	0.000	0.000
18	B	55	ALA	0	-0.054	-0.019	11.183	0.056	0.056	0.000	0.000	0.000	0.000
19	B	56	GLU	-1	-0.970	-0.968	5.037	-5.836	-5.779	-0.001	0.000	-0.056	0.000
20	B	57	TYR	0	-0.032	-0.039	7.407	0.451	0.451	0.000	0.000	0.000	0.000
21	B	58	ASP	-1	-0.887	-0.938	5.551	-3.668	-3.668	0.000	0.000	0.000	0.000
22	B	59	ASN	0	-0.010	0.015	7.915	0.457	0.457	0.000	0.000	0.000	0.000
23	B	60	GLU	-1	-0.829	-0.877	10.550	-0.363	-0.363	0.000	0.000	0.000	0.000
24	B	61	THR	0	-0.041	-0.018	14.007	0.020	0.020	0.000	0.000	0.000	0.000
25	B	62	SER	0	-0.042	-0.070	16.327	0.078	0.078	0.000	0.000	0.000	0.000
26	B	63	ALA	0	0.014	0.003	18.752	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	64	ALA	0	0.012	0.007	20.454	0.013	0.013	0.000	0.000	0.000	0.000
28	B	65	PHE	0	0.061	0.033	11.725	0.017	0.017	0.000	0.000	0.000	0.000
29	B	66	LEU	0	0.021	0.001	17.489	0.003	0.003	0.000	0.000	0.000	0.000
30	B	67	SER	0	0.017	0.009	18.682	0.018	0.018	0.000	0.000	0.000	0.000
31	B	68	LYS	1	0.918	0.992	17.942	0.163	0.163	0.000	0.000	0.000	0.000
32	B	69	ALA	0	0.030	0.003	15.538	0.025	0.025	0.000	0.000	0.000	0.000
33	B	70	THR	0	-0.044	-0.035	17.228	0.011	0.011	0.000	0.000	0.000	0.000
34	B	71	GLU	-1	-0.892	-0.939	20.454	-0.135	-0.135	0.000	0.000	0.000	0.000
35	B	72	LEU	0	-0.027	-0.010	16.140	0.025	0.025	0.000	0.000	0.000	0.000
36	B	73	SER	0	-0.056	-0.024	18.324	0.022	0.022	0.000	0.000	0.000	0.000
37	B	74	GLU	-1	-0.975	-0.996	19.472	-0.160	-0.160	0.000	0.000	0.000	0.000
38	B	75	VAL	0	-0.065	-0.021	21.284	0.024	0.024	0.000	0.000	0.000	0.000
39	B	76	TYR	0	-0.081	-0.081	17.199	0.041	0.041	0.000	0.000	0.000	0.000
40	B	77	GLY	0	-0.007	-0.006	18.631	-0.044	-0.044	0.000	0.000	0.000	0.000
41	B	78	GLU	-1	-0.949	-0.972	15.320	-0.196	-0.196	0.000	0.000	0.000	0.000
42	B	79	ILE	0	-0.034	-0.019	9.332	0.064	0.064	0.000	0.000	0.000	0.000
43	B	80	ARG	1	0.865	0.927	10.247	-0.378	-0.378	0.000	0.000	0.000	0.000
44	B	81	TYR	0	-0.021	-0.014	4.596	-0.052	0.029	-0.001	0.000	-0.079	0.000
45	B	82	ILE	0	-0.002	0.006	6.294	-0.199	-0.199	0.000	0.000	0.000	0.000
46	B	83	ARG	1	0.837	0.917	3.071	-1.526	-0.076	0.183	-0.532	-1.101	0.004
47	B	84	GLY	0	0.016	0.008	2.009	-6.640	-7.761	4.508	-1.425	-1.962	0.017
48	B	85	ASP	-1	-0.871	-0.949	3.802	-0.323	-0.191	0.007	0.069	-0.208	0.001
49	B	86	GLY	0	0.069	0.030	6.446	-0.093	-0.093	0.000	0.000	0.000	0.000
50	B	87	ASN	0	-0.033	-0.020	9.201	-0.468	-0.468	0.000	0.000	0.000	0.000
51	B	88	CYS	0	-0.047	0.016	6.438	-0.434	-0.434	0.000	0.000	0.000	0.000
52	B	89	PHE	0	0.059	0.019	8.586	-0.252	-0.252	0.000	0.000	0.000	0.000
53	B	90	TYR	0	0.075	0.018	11.831	-0.145	-0.145	0.000	0.000	0.000	0.000
54	B	91	ARG	1	0.922	0.968	8.873	-1.933	-1.933	0.000	0.000	0.000	0.000
55	B	92	ALA	0	0.025	0.012	10.410	-0.158	-0.158	0.000	0.000	0.000	0.000
56	B	93	ILE	0	0.011	0.015	11.928	-0.199	-0.199	0.000	0.000	0.000	0.000
57	B	94	LEU	0	-0.013	0.006	14.355	-0.102	-0.102	0.000	0.000	0.000	0.000
58	B	95	VAL	0	-0.015	-0.013	12.095	-0.091	-0.091	0.000	0.000	0.000	0.000
59	B	96	GLY	0	0.029	0.016	15.237	-0.102	-0.102	0.000	0.000	0.000	0.000
60	B	97	LEU	0	0.020	-0.009	17.225	-0.072	-0.072	0.000	0.000	0.000	0.000
61	B	98	ILE	0	-0.018	-0.005	17.772	-0.058	-0.058	0.000	0.000	0.000	0.000
62	B	99	GLU	-1	-0.795	-0.859	16.908	0.208	0.208	0.000	0.000	0.000	0.000
63	B	100	ILE	0	-0.028	-0.001	20.361	-0.045	-0.045	0.000	0.000	0.000	0.000
64	B	101	MET	0	-0.052	-0.022	23.177	-0.040	-0.040	0.000	0.000	0.000	0.000
65	B	102	LEU	0	-0.027	-0.013	20.768	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	103	LYS	1	0.903	0.959	22.560	-0.105	-0.105	0.000	0.000	0.000	0.000
67	B	104	ASP	-1	-0.863	-0.930	26.808	0.097	0.097	0.000	0.000	0.000	0.000
68	B	105	ARG	1	0.918	0.937	29.192	-0.098	-0.098	0.000	0.000	0.000	0.000
69	B	106	ALA	0	0.016	0.029	31.100	0.005	0.005	0.000	0.000	0.000	0.000
70	B	107	ARG	1	0.778	0.858	25.651	-0.190	-0.190	0.000	0.000	0.000	0.000
71	B	108	LEU	0	0.033	0.012	26.039	0.010	0.010	0.000	0.000	0.000	0.000
72	B	109	GLU	-1	-0.860	-0.910	28.752	0.117	0.117	0.000	0.000	0.000	0.000
73	B	110	LYS	1	0.902	0.949	31.317	-0.113	-0.113	0.000	0.000	0.000	0.000
74	B	111	PHE	0	0.000	0.006	23.118	0.003	0.003	0.000	0.000	0.000	0.000
75	B	112	ILE	0	0.039	0.035	28.370	0.014	0.014	0.000	0.000	0.000	0.000
76	B	113	ALA	0	-0.033	-0.013	29.671	0.002	0.002	0.000	0.000	0.000	0.000
77	B	114	SER	0	-0.025	-0.020	29.252	0.004	0.004	0.000	0.000	0.000	0.000
78	B	115	SER	0	0.033	0.010	26.625	0.015	0.015	0.000	0.000	0.000	0.000
79	B	116	ARG	1	0.933	0.966	28.529	-0.159	-0.159	0.000	0.000	0.000	0.000
80	B	117	ASP	-1	-0.879	-0.956	31.750	0.150	0.150	0.000	0.000	0.000	0.000
81	B	118	TRP	0	0.066	0.030	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	119	THR	0	-0.011	-0.013	29.838	0.003	0.003	0.000	0.000	0.000	0.000
83	B	120	ARG	1	0.799	0.899	31.080	-0.149	-0.149	0.000	0.000	0.000	0.000
84	B	121	THR	0	0.055	0.033	31.842	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	122	LEU	0	-0.035	-0.021	27.337	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	123	VAL	0	0.006	0.005	31.478	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	124	GLU	-1	-0.970	-0.985	34.684	0.135	0.135	0.000	0.000	0.000	0.000
88	B	125	LEU	0	-0.082	-0.035	31.397	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	126	GLY	0	-0.033	-0.006	34.029	0.002	0.002	0.000	0.000	0.000	0.000
90	B	127	PHE	0	-0.027	-0.021	26.582	0.005	0.005	0.000	0.000	0.000	0.000
91	B	128	PRO	0	-0.029	-0.024	29.587	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	129	ASP	-1	-0.880	-0.938	31.173	0.175	0.175	0.000	0.000	0.000	0.000
93	B	130	TRP	0	0.011	-0.011	30.517	0.010	0.010	0.000	0.000	0.000	0.000
94	B	131	THR	0	0.024	0.014	27.893	0.002	0.002	0.000	0.000	0.000	0.000
95	B	132	CYS	0	-0.043	-0.013	27.038	0.027	0.027	0.000	0.000	0.000	0.000
96	B	133	THR	0	0.004	0.002	27.512	0.018	0.018	0.000	0.000	0.000	0.000
97	B	134	ASP	-1	-0.852	-0.912	27.488	0.220	0.220	0.000	0.000	0.000	0.000
98	B	135	PHE	0	-0.065	-0.037	21.998	0.016	0.016	0.000	0.000	0.000	0.000
99	B	136	CYS	0	-0.071	-0.018	24.706	0.017	0.017	0.000	0.000	0.000	0.000
100	B	137	ASP	-1	-0.877	-0.945	26.871	0.196	0.196	0.000	0.000	0.000	0.000
101	B	138	PHE	0	-0.032	-0.008	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	139	PHE	0	0.005	-0.010	21.042	0.009	0.009	0.000	0.000	0.000	0.000
103	B	140	ILE	0	0.019	0.001	24.095	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	141	GLU	-1	-0.945	-0.966	27.451	0.174	0.174	0.000	0.000	0.000	0.000
105	B	142	PHE	0	-0.028	-0.017	20.049	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	143	LEU	0	-0.007	-0.009	23.240	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	144	GLU	-1	-0.875	-0.949	26.163	0.133	0.133	0.000	0.000	0.000	0.000
108	B	145	LYS	1	0.906	0.957	27.357	-0.173	-0.173	0.000	0.000	0.000	0.000
109	B	146	ILE	0	0.017	0.017	22.727	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	147	HIS	0	-0.092	-0.063	27.271	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	148	SER	0	-0.036	-0.023	30.338	-0.016	-0.016	0.000	0.000	0.000	0.000
112	B	149	GLY	0	-0.026	-0.015	30.551	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	150	VAL	0	-0.087	-0.034	29.506	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	151	HIS	0	-0.020	0.000	24.798	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	152	THR	0	0.038	0.017	24.930	0.004	0.004	0.000	0.000	0.000	0.000
116	B	153	GLU	-1	-0.858	-0.939	20.551	0.109	0.109	0.000	0.000	0.000	0.000
117	B	154	GLU	-1	-0.916	-0.971	20.293	0.075	0.075	0.000	0.000	0.000	0.000
118	B	155	ALA	0	-0.034	-0.014	20.235	0.021	0.021	0.000	0.000	0.000	0.000
119	B	156	VAL	0	0.026	0.007	18.966	0.032	0.032	0.000	0.000	0.000	0.000
120	B	157	TYR	0	-0.016	-0.014	15.044	0.049	0.049	0.000	0.000	0.000	0.000
121	B	158	THR	0	-0.038	-0.015	15.782	0.044	0.044	0.000	0.000	0.000	0.000
122	B	159	ILE	0	-0.001	0.002	16.965	0.040	0.040	0.000	0.000	0.000	0.000
123	B	160	LEU	0	-0.030	-0.016	14.232	0.058	0.058	0.000	0.000	0.000	0.000
124	B	161	ASN	0	-0.063	-0.048	11.101	0.330	0.330	0.000	0.000	0.000	0.000
125	B	162	ASP	-1	-0.862	-0.908	13.252	0.351	0.351	0.000	0.000	0.000	0.000
126	B	163	ASP	-1	-0.898	-0.958	11.268	0.806	0.806	0.000	0.000	0.000	0.000
127	B	164	GLY	0	-0.033	-0.013	14.095	0.036	0.036	0.000	0.000	0.000	0.000
128	B	165	SER	0	0.006	-0.005	17.748	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	166	ALA	0	0.000	-0.001	13.704	0.012	0.012	0.000	0.000	0.000	0.000
130	B	167	ASN	0	-0.008	-0.026	12.598	0.188	0.188	0.000	0.000	0.000	0.000
131	B	168	TYR	0	0.018	0.020	15.928	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	169	ILE	0	-0.012	0.000	17.624	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	170	LEU	0	-0.046	-0.022	12.502	0.004	0.004	0.000	0.000	0.000	0.000
134	B	171	MET	0	0.019	0.013	16.595	0.007	0.007	0.000	0.000	0.000	0.000
135	B	172	PHE	0	0.014	0.013	19.274	-0.039	-0.039	0.000	0.000	0.000	0.000
136	B	173	PHE	0	0.019	-0.004	17.940	-0.025	-0.025	0.000	0.000	0.000	0.000
137	B	174	ARG	1	0.807	0.909	13.650	-0.816	-0.816	0.000	0.000	0.000	0.000
138	B	175	LEU	0	0.000	0.003	19.926	-0.040	-0.040	0.000	0.000	0.000	0.000
139	B	176	ILE	0	0.023	0.015	22.749	-0.027	-0.027	0.000	0.000	0.000	0.000
140	B	177	THR	0	-0.017	-0.017	20.509	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	178	SER	0	-0.051	-0.055	23.135	-0.034	-0.034	0.000	0.000	0.000	0.000
142	B	179	ALA	0	0.011	0.003	25.106	-0.026	-0.026	0.000	0.000	0.000	0.000
143	B	180	PHE	0	0.016	0.002	26.224	-0.022	-0.022	0.000	0.000	0.000	0.000
144	B	181	LEU	0	0.014	0.005	24.239	-0.021	-0.021	0.000	0.000	0.000	0.000
145	B	182	LYS	1	0.892	0.943	28.015	-0.259	-0.259	0.000	0.000	0.000	0.000
146	B	183	GLN	0	-0.037	-0.014	30.940	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	184	ASN	0	-0.063	-0.026	30.643	-0.024	-0.024	0.000	0.000	0.000	0.000
148	B	185	SER	0	0.011	0.003	32.121	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	186	GLU	-1	-0.966	-0.991	33.154	0.106	0.106	0.000	0.000	0.000	0.000
150	B	187	GLU	-1	-0.967	-0.980	33.087	0.140	0.140	0.000	0.000	0.000	0.000
151	B	188	TYR	0	-0.001	-0.024	29.011	0.004	0.004	0.000	0.000	0.000	0.000
152	B	189	ALA	0	0.022	0.010	30.508	0.006	0.006	0.000	0.000	0.000	0.000
153	B	190	PRO	0	-0.053	-0.029	32.280	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	191	PHE	0	-0.069	-0.027	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	192	ILE	0	-0.046	-0.002	27.225	0.013	0.013	0.000	0.000	0.000	0.000
156	B	193	ASP	-1	-0.904	-0.947	25.483	0.167	0.167	0.000	0.000	0.000	0.000
157	B	194	GLU	-1	-0.987	-1.009	28.823	0.102	0.102	0.000	0.000	0.000	0.000
158	B	195	GLY	0	-0.057	-0.019	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	196	MET	0	-0.023	0.002	25.869	0.006	0.006	0.000	0.000	0.000	0.000
160	B	197	THR	0	0.007	0.003	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	198	VAL	0	0.051	0.018	28.852	0.010	0.010	0.000	0.000	0.000	0.000
162	B	199	ALA	0	0.012	0.003	28.493	0.018	0.018	0.000	0.000	0.000	0.000
163	B	200	GLN	0	0.058	0.033	28.454	0.011	0.011	0.000	0.000	0.000	0.000
164	B	201	TYR	0	0.056	0.004	21.682	0.017	0.017	0.000	0.000	0.000	0.000
165	B	202	CYS	0	-0.073	-0.033	23.997	0.030	0.030	0.000	0.000	0.000	0.000
166	B	203	GLU	-1	-0.923	-0.960	23.721	0.244	0.244	0.000	0.000	0.000	0.000
167	B	204	GLN	0	-0.090	-0.049	23.157	0.001	0.001	0.000	0.000	0.000	0.000
168	B	205	GLU	-1	-0.937	-0.979	19.269	0.386	0.386	0.000	0.000	0.000	0.000
169	B	206	ILE	0	-0.097	-0.023	19.047	0.054	0.054	0.000	0.000	0.000	0.000
170	B	207	GLU	-1	-0.820	-0.906	19.446	0.347	0.347	0.000	0.000	0.000	0.000
171	B	208	PRO	0	-0.046	-0.002	18.515	0.026	0.026	0.000	0.000	0.000	0.000
172	B	209	MET	0	0.029	0.002	14.307	0.050	0.050	0.000	0.000	0.000	0.000
173	B	210	TRP	0	-0.120	-0.069	9.539	-0.133	-0.133	0.000	0.000	0.000	0.000
174	B	211	LYS	1	0.950	1.002	12.736	-0.420	-0.420	0.000	0.000	0.000	0.000
175	B	212	ASP	-1	-0.862	-0.938	10.402	1.185	1.185	0.000	0.000	0.000	0.000
176	B	213	ALA	0	-0.034	-0.009	13.361	-0.113	-0.113	0.000	0.000	0.000	0.000
177	B	214	ASP	-1	-0.756	-0.862	15.607	0.359	0.359	0.000	0.000	0.000	0.000
178	B	215	HIS	0	0.032	0.006	18.141	0.011	0.011	0.000	0.000	0.000	0.000
179	B	216	LEU	0	0.037	0.029	20.418	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	217	ALA	0	0.057	0.043	18.626	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	218	ILE	0	-0.031	-0.013	15.620	0.001	0.001	0.000	0.000	0.000	0.000
182	B	219	ASN	0	-0.049	-0.037	19.036	-0.029	-0.029	0.000	0.000	0.000	0.000
183	B	220	SER	0	-0.003	-0.013	22.656	-0.026	-0.026	0.000	0.000	0.000	0.000
184	B	221	LEU	0	-0.012	0.013	17.031	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	222	ILE	0	-0.044	-0.022	18.833	-0.012	-0.012	0.000	0.000	0.000	0.000
186	B	223	LYS	1	0.941	0.972	22.093	-0.219	-0.219	0.000	0.000	0.000	0.000
187	B	224	ALA	0	-0.008	0.008	23.871	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	225	ALA	0	-0.035	-0.021	22.003	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	226	GLY	0	-0.008	0.005	24.107	-0.013	-0.013	0.000	0.000	0.000	0.000
190	B	227	THR	0	-0.071	-0.056	21.097	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	228	ARG	1	0.855	0.903	23.522	-0.151	-0.151	0.000	0.000	0.000	0.000
192	B	229	VAL	0	-0.008	0.000	17.691	0.003	0.003	0.000	0.000	0.000	0.000
193	B	230	ARG	1	0.817	0.895	20.163	-0.101	-0.101	0.000	0.000	0.000	0.000
194	B	231	ILE	0	-0.022	-0.015	15.221	0.036	0.036	0.000	0.000	0.000	0.000
195	B	232	GLU	-1	-0.809	-0.889	16.448	-0.048	-0.048	0.000	0.000	0.000	0.000
196	B	233	TYR	0	0.012	-0.004	15.623	0.034	0.034	0.000	0.000	0.000	0.000
197	B	234	MET	0	-0.014	-0.020	12.885	-0.027	-0.027	0.000	0.000	0.000	0.000
198	B	235	ASP	-1	-0.864	-0.936	15.843	-0.199	-0.199	0.000	0.000	0.000	0.000
199	B	236	ARG	1	0.887	0.929	18.064	0.084	0.084	0.000	0.000	0.000	0.000
200	B	237	THR	0	-0.048	-0.018	19.921	0.035	0.035	0.000	0.000	0.000	0.000
201	B	238	ALA	0	-0.025	-0.014	16.213	0.019	0.019	0.000	0.000	0.000	0.000
202	B	239	ALA	0	-0.026	0.008	18.262	0.053	0.053	0.000	0.000	0.000	0.000
203	B	240	PRO	0	0.011	0.009	19.165	-0.020	-0.020	0.000	0.000	0.000	0.000
204	B	241	ASN	0	-0.015	-0.009	22.242	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	242	GLY	0	0.002	0.015	23.944	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	243	GLY	0	-0.004	0.004	24.038	-0.023	-0.023	0.000	0.000	0.000	0.000
207	B	244	TRP	0	-0.025	-0.042	19.495	0.005	0.005	0.000	0.000	0.000	0.000
208	B	245	HIS	0	0.006	0.017	20.347	-0.017	-0.017	0.000	0.000	0.000	0.000
209	B	246	TYR	0	-0.054	-0.046	20.288	-0.018	-0.018	0.000	0.000	0.000	0.000
210	B	247	ASP	-1	-0.765	-0.845	21.290	0.135	0.135	0.000	0.000	0.000	0.000
211	B	248	ILE	0	-0.025	0.019	19.795	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	249	PRO	0	0.048	0.003	23.715	0.016	0.016	0.000	0.000	0.000	0.000
213	B	250	SER	0	-0.004	-0.027	26.232	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	251	ASP	-1	-0.875	-0.917	28.408	0.122	0.122	0.000	0.000	0.000	0.000
215	B	252	ASP	-1	-0.935	-0.958	31.169	0.063	0.063	0.000	0.000	0.000	0.000
216	B	253	GLN	0	0.021	0.007	32.828	-0.014	-0.014	0.000	0.000	0.000	0.000
217	B	254	GLN	0	-0.071	-0.033	31.687	0.009	0.009	0.000	0.000	0.000	0.000
218	B	255	ILE	0	-0.021	-0.017	29.358	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	256	ALA	0	-0.031	-0.010	26.775	0.004	0.004	0.000	0.000	0.000	0.000
220	B	257	PRO	0	-0.008	0.004	22.359	0.007	0.007	0.000	0.000	0.000	0.000
221	B	258	GLU	-1	-0.749	-0.830	22.893	0.186	0.186	0.000	0.000	0.000	0.000
222	B	259	ILE	0	0.000	0.014	16.948	0.009	0.009	0.000	0.000	0.000	0.000
223	B	260	THR	0	-0.019	-0.017	17.303	-0.023	-0.023	0.000	0.000	0.000	0.000
224	B	261	LEU	0	-0.009	-0.001	12.802	0.036	0.036	0.000	0.000	0.000	0.000
225	B	262	LEU	0	-0.008	-0.002	10.937	-0.113	-0.113	0.000	0.000	0.000	0.000
226	B	263	TYR	0	0.015	0.005	11.109	0.141	0.141	0.000	0.000	0.000	0.000
227	B	264	ARG	1	0.833	0.903	5.275	1.415	1.415	0.000	0.000	0.000	0.000
228	B	265	PRO	0	0.039	0.009	9.728	0.284	0.284	0.000	0.000	0.000	0.000
229	B	266	GLY	0	0.019	0.019	6.263	-0.416	-0.416	0.000	0.000	0.000	0.000
230	B	267	HIS	1	0.803	0.894	2.492	-1.349	-0.803	2.162	-0.726	-1.982	0.007
231	B	268	TYR	0	0.074	0.030	6.884	-0.728	-0.728	0.000	0.000	0.000	0.000
232	B	269	ASP	-1	-0.799	-0.902	6.396	1.390	1.390	0.000	0.000	0.000	0.000
233	B	270	VAL	0	0.039	0.019	9.328	-0.152	-0.152	0.000	0.000	0.000	0.000
234	B	271	ILE	0	-0.034	-0.015	12.243	-0.161	-0.161	0.000	0.000	0.000	0.000
235	B	272	TYR	0	-0.017	-0.048	13.793	0.046	0.046	0.000	0.000	0.000	0.000
236	B	273	LYS	1	0.954	0.963	17.903	-0.037	-0.037	0.000	0.000	0.000	0.000
237	B	274	LYS	1	0.884	0.950	21.158	0.187	0.187	0.000	0.000	0.000	0.000
238	B	275	ASP	-1	-0.980	-0.976	23.018	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:38:GLN)