FMO DATABASE

FMODB ID: JQM59

Calculation Name: 4IV1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IV1

Chain ID: B

ChEMBL ID:

UniProt ID: Q6PN23

Base Structure: X-ray

Registration Date: 2023-09-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2368008.516876
FMO2-HF: Nuclear repulsion	2286797.385755
FMO2-HF: Total energy	-81211.13112
FMO2-MP2: Total energy	-81450.3703

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:12:ASP)

Summations of interaction energy for fragment #1(B:12:ASP)

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.
-69.867	-63.296	4.186	-4.889	-5.868	0.053

Interaction energy analysis for fragmet #1(B:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.964

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	14	ILE	0	-0.038	-0.014	2.246	-31.146	-25.496	4.041	-4.577	-5.114	0.053
4	B	15	LEU	0	0.047	0.041	3.416	8.155	9.076	0.145	-0.312	-0.754	0.000
5	B	16	THR	0	-0.021	-0.031	6.070	-4.325	-4.325	0.000	0.000	0.000	0.000
6	B	17	THR	0	-0.024	-0.006	9.087	0.723	0.723	0.000	0.000	0.000	0.000
7	B	18	ARG	1	0.894	0.930	11.901	-19.037	-19.037	0.000	0.000	0.000	0.000
8	B	19	ASN	0	-0.017	-0.003	14.806	-0.497	-0.497	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.084	0.051	18.316	-0.571	-0.571	0.000	0.000	0.000	0.000
10	B	21	HIS	0	-0.028	-0.023	19.486	1.211	1.211	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.046	-0.028	19.357	-0.331	-0.331	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.053	0.014	14.101	0.124	0.124	0.000	0.000	0.000	0.000
13	B	24	SER	0	-0.104	-0.064	13.741	-1.149	-1.149	0.000	0.000	0.000	0.000
14	B	25	THR	0	0.057	0.033	8.432	1.611	1.611	0.000	0.000	0.000	0.000
15	B	26	THR	0	-0.027	-0.010	8.418	-1.763	-1.763	0.000	0.000	0.000	0.000
16	B	27	GLN	0	0.065	0.021	6.597	5.563	5.563	0.000	0.000	0.000	0.000
17	B	28	SER	0	-0.004	0.009	7.486	0.662	0.662	0.000	0.000	0.000	0.000
18	B	29	SER	0	-0.022	-0.004	6.446	-4.820	-4.820	0.000	0.000	0.000	0.000
19	B	30	VAL	0	0.022	-0.004	7.143	3.336	3.336	0.000	0.000	0.000	0.000
20	B	31	GLY	0	0.050	0.041	7.184	-1.464	-1.464	0.000	0.000	0.000	0.000
21	B	32	VAL	0	-0.023	-0.002	8.022	-1.613	-1.613	0.000	0.000	0.000	0.000
22	B	33	THR	0	-0.007	0.008	10.922	0.221	0.221	0.000	0.000	0.000	0.000
23	B	34	TYR	0	0.008	0.002	11.972	0.093	0.093	0.000	0.000	0.000	0.000
24	B	35	GLY	0	0.013	-0.007	16.591	-0.338	-0.338	0.000	0.000	0.000	0.000
25	B	36	TYR	0	-0.014	-0.028	20.139	-0.215	-0.215	0.000	0.000	0.000	0.000
26	B	37	SER	0	0.038	0.022	21.193	-0.377	-0.377	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.018	-0.008	16.998	0.310	0.310	0.000	0.000	0.000	0.000
28	B	39	GLN	0	-0.039	-0.019	19.203	0.372	0.372	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.797	-0.895	21.979	12.268	12.268	0.000	0.000	0.000	0.000
30	B	41	ASP	-1	-0.814	-0.887	25.240	10.015	10.015	0.000	0.000	0.000	0.000
31	B	42	HIS	0	0.030	0.009	28.838	0.345	0.345	0.000	0.000	0.000	0.000
32	B	43	VAL	0	0.018	0.010	28.959	-0.158	-0.158	0.000	0.000	0.000	0.000
33	B	44	SER	0	-0.019	-0.022	31.850	-0.087	-0.087	0.000	0.000	0.000	0.000
34	B	45	GLY	0	-0.010	-0.008	35.307	-0.040	-0.040	0.000	0.000	0.000	0.000
35	B	46	PRO	0	0.011	-0.017	37.645	-0.060	-0.060	0.000	0.000	0.000	0.000
36	B	47	ASN	0	-0.044	-0.021	37.712	-0.067	-0.067	0.000	0.000	0.000	0.000
37	B	48	THR	0	-0.005	-0.024	37.696	-0.074	-0.074	0.000	0.000	0.000	0.000
38	B	49	SER	0	-0.057	-0.024	40.702	-0.100	-0.100	0.000	0.000	0.000	0.000
39	B	50	GLY	0	0.009	0.010	39.354	-0.133	-0.133	0.000	0.000	0.000	0.000
40	B	51	LEU	0	-0.020	-0.002	40.102	0.009	0.009	0.000	0.000	0.000	0.000
41	B	52	GLU	-1	-0.822	-0.856	35.062	8.618	8.618	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.010	-0.004	34.454	0.095	0.095	0.000	0.000	0.000	0.000
43	B	54	ARG	1	0.838	0.885	23.011	-12.488	-12.488	0.000	0.000	0.000	0.000
44	B	55	VAL	0	0.008	0.005	29.943	-0.124	-0.124	0.000	0.000	0.000	0.000
45	B	56	VAL	0	0.042	0.007	25.416	0.289	0.289	0.000	0.000	0.000	0.000
46	B	57	GLN	0	-0.007	-0.004	25.762	0.519	0.519	0.000	0.000	0.000	0.000
47	B	58	ALA	0	-0.009	-0.010	27.604	0.041	0.041	0.000	0.000	0.000	0.000
48	B	59	GLU	-1	-0.797	-0.850	22.720	13.213	13.213	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.919	0.953	21.349	-12.510	-12.510	0.000	0.000	0.000	0.000
50	B	61	PHE	0	0.003	-0.012	15.550	-0.470	-0.470	0.000	0.000	0.000	0.000
51	B	62	PHE	0	-0.058	-0.023	21.560	-0.578	-0.578	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.898	0.932	19.820	-15.113	-15.113	0.000	0.000	0.000	0.000
53	B	64	LYS	1	0.929	0.972	24.064	-11.403	-11.403	0.000	0.000	0.000	0.000
54	B	65	HIS	0	-0.023	0.002	24.713	0.363	0.363	0.000	0.000	0.000	0.000
55	B	66	LEU	0	-0.065	-0.031	23.595	-0.292	-0.292	0.000	0.000	0.000	0.000
56	B	67	PHE	0	0.090	0.028	25.311	-0.375	-0.375	0.000	0.000	0.000	0.000
57	B	68	ASP	-1	-0.798	-0.879	26.747	11.570	11.570	0.000	0.000	0.000	0.000
58	B	69	TRP	0	0.012	0.007	21.329	-0.213	-0.213	0.000	0.000	0.000	0.000
59	B	70	THR	0	-0.041	-0.073	27.422	0.293	0.293	0.000	0.000	0.000	0.000
60	B	71	PRO	0	0.014	-0.007	29.652	0.011	0.011	0.000	0.000	0.000	0.000
61	B	72	ASP	-1	-0.854	-0.876	30.895	9.502	9.502	0.000	0.000	0.000	0.000
62	B	73	LYS	1	0.859	0.946	30.191	-10.333	-10.333	0.000	0.000	0.000	0.000
63	B	74	ALA	0	0.042	0.012	30.720	0.264	0.264	0.000	0.000	0.000	0.000
64	B	75	PHE	0	0.000	-0.005	28.289	0.177	0.177	0.000	0.000	0.000	0.000
65	B	76	GLY	0	0.007	0.002	29.348	-0.348	-0.348	0.000	0.000	0.000	0.000
66	B	77	HIS	0	-0.073	-0.041	29.670	-0.350	-0.350	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.038	-0.029	29.171	0.405	0.405	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.823	-0.880	28.363	9.952	9.952	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.852	0.918	28.395	-8.981	-8.981	0.000	0.000	0.000	0.000
70	B	81	LEU	0	-0.025	-0.019	26.289	-0.223	-0.223	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.865	-0.918	28.474	9.521	9.521	0.000	0.000	0.000	0.000
72	B	83	LEU	0	-0.078	-0.013	25.011	0.069	0.069	0.000	0.000	0.000	0.000
73	B	84	PRO	0	0.040	0.011	29.499	-0.138	-0.138	0.000	0.000	0.000	0.000
74	B	85	THR	0	0.040	0.013	28.976	-0.317	-0.317	0.000	0.000	0.000	0.000
75	B	86	ASP	-1	-0.860	-0.913	31.682	9.034	9.034	0.000	0.000	0.000	0.000
76	B	87	HIS	0	0.012	0.006	27.186	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.874	0.911	31.849	-9.169	-9.169	0.000	0.000	0.000	0.000
78	B	89	GLY	0	0.030	0.022	30.717	-0.053	-0.053	0.000	0.000	0.000	0.000
79	B	90	VAL	0	0.010	-0.007	29.837	-0.203	-0.203	0.000	0.000	0.000	0.000
80	B	91	TYR	0	0.003	-0.031	28.698	-0.289	-0.289	0.000	0.000	0.000	0.000
81	B	92	GLY	0	0.022	0.011	30.835	-0.206	-0.206	0.000	0.000	0.000	0.000
82	B	93	HIS	0	0.023	0.017	33.673	-0.188	-0.188	0.000	0.000	0.000	0.000
83	B	94	LEU	0	-0.016	-0.005	31.464	-0.230	-0.230	0.000	0.000	0.000	0.000
84	B	95	VAL	0	0.021	-0.002	33.833	-0.228	-0.228	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.845	-0.916	36.479	7.590	7.590	0.000	0.000	0.000	0.000
86	B	97	SER	0	-0.031	0.007	38.643	-0.255	-0.255	0.000	0.000	0.000	0.000
87	B	98	PHE	0	0.013	0.014	37.185	-0.086	-0.086	0.000	0.000	0.000	0.000
88	B	99	ALA	0	-0.030	-0.003	39.488	0.063	0.063	0.000	0.000	0.000	0.000
89	B	100	TYR	0	-0.043	-0.030	38.071	-0.018	-0.018	0.000	0.000	0.000	0.000
90	B	101	MET	0	-0.018	-0.006	31.990	0.059	0.059	0.000	0.000	0.000	0.000
91	B	102	ARG	1	0.807	0.904	28.047	-10.646	-10.646	0.000	0.000	0.000	0.000
92	B	103	ASN	0	-0.013	0.010	26.046	-0.420	-0.420	0.000	0.000	0.000	0.000
93	B	104	GLY	0	0.082	0.061	23.743	-0.256	-0.256	0.000	0.000	0.000	0.000
94	B	105	TRP	0	-0.025	-0.015	22.175	-0.185	-0.185	0.000	0.000	0.000	0.000
95	B	106	ASP	-1	-0.740	-0.833	15.946	20.527	20.527	0.000	0.000	0.000	0.000
96	B	107	VAL	0	-0.009	-0.025	17.914	-0.407	-0.407	0.000	0.000	0.000	0.000
97	B	108	GLU	-1	-0.767	-0.854	12.850	24.754	24.754	0.000	0.000	0.000	0.000
98	B	109	VAL	0	-0.004	-0.008	16.678	-1.151	-1.151	0.000	0.000	0.000	0.000
99	B	110	SER	0	-0.034	-0.022	16.235	0.914	0.914	0.000	0.000	0.000	0.000
100	B	111	ALA	0	0.025	-0.003	17.454	-1.157	-1.157	0.000	0.000	0.000	0.000
101	B	112	VAL	0	-0.011	-0.014	16.723	0.589	0.589	0.000	0.000	0.000	0.000
102	B	113	GLY	0	0.059	0.030	19.044	-0.942	-0.942	0.000	0.000	0.000	0.000
103	B	114	ASN	0	-0.030	-0.026	18.763	0.415	0.415	0.000	0.000	0.000	0.000
104	B	115	GLN	0	0.053	0.013	16.478	-0.396	-0.396	0.000	0.000	0.000	0.000
105	B	116	PHE	0	-0.034	-0.018	18.366	-0.129	-0.129	0.000	0.000	0.000	0.000
106	B	117	ASN	0	-0.035	-0.012	21.315	-0.347	-0.347	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.032	0.018	21.333	0.635	0.635	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.056	0.029	22.469	-0.313	-0.313	0.000	0.000	0.000	0.000
109	B	120	CYS	0	-0.120	-0.068	19.163	0.834	0.834	0.000	0.000	0.000	0.000
110	B	121	LEU	0	0.040	0.035	20.369	-0.718	-0.718	0.000	0.000	0.000	0.000
111	B	122	LEU	0	0.015	0.009	19.974	0.810	0.810	0.000	0.000	0.000	0.000
112	B	123	VAL	0	-0.010	-0.011	18.824	-0.473	-0.473	0.000	0.000	0.000	0.000
113	B	124	ALA	0	0.045	0.005	20.091	0.508	0.508	0.000	0.000	0.000	0.000
114	B	125	MET	0	-0.023	0.016	21.144	-0.249	-0.249	0.000	0.000	0.000	0.000
115	B	126	VAL	0	-0.002	-0.021	23.654	-0.029	-0.029	0.000	0.000	0.000	0.000
116	B	127	PRO	0	-0.004	0.007	26.914	-0.071	-0.071	0.000	0.000	0.000	0.000
117	B	128	GLU	-1	-0.835	-0.911	29.330	8.985	8.985	0.000	0.000	0.000	0.000
118	B	129	TRP	0	-0.031	-0.019	30.163	0.108	0.108	0.000	0.000	0.000	0.000
119	B	130	LYS	1	0.865	0.907	32.996	-8.892	-8.892	0.000	0.000	0.000	0.000
120	B	131	GLU	-1	-0.856	-0.931	34.603	9.164	9.164	0.000	0.000	0.000	0.000
121	B	132	PHE	0	-0.023	0.005	30.804	-0.189	-0.189	0.000	0.000	0.000	0.000
122	B	133	THR	0	-0.008	-0.040	34.985	-0.062	-0.062	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.030	-0.014	35.067	0.240	0.240	0.000	0.000	0.000	0.000
124	B	135	ARG	1	0.977	0.980	34.279	-7.673	-7.673	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.732	-0.827	33.314	8.794	8.794	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.897	0.954	30.474	-9.187	-9.187	0.000	0.000	0.000	0.000
127	B	138	TYR	0	-0.042	-0.020	28.889	0.293	0.293	0.000	0.000	0.000	0.000
128	B	139	GLN	0	-0.027	-0.017	28.108	0.197	0.197	0.000	0.000	0.000	0.000
129	B	140	LEU	0	0.029	0.016	26.285	0.087	0.087	0.000	0.000	0.000	0.000
130	B	141	THR	0	-0.012	-0.003	21.971	0.137	0.137	0.000	0.000	0.000	0.000
131	B	142	LEU	0	-0.012	0.004	23.066	0.324	0.324	0.000	0.000	0.000	0.000
132	B	143	PHE	0	-0.032	-0.001	24.447	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	144	PRO	0	0.014	0.013	20.035	0.537	0.537	0.000	0.000	0.000	0.000
134	B	145	HIS	0	-0.041	-0.029	18.920	0.074	0.074	0.000	0.000	0.000	0.000
135	B	146	GLN	0	0.005	-0.007	11.654	0.981	0.981	0.000	0.000	0.000	0.000
136	B	147	PHE	0	0.042	0.016	15.502	-0.986	-0.986	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.010	0.010	15.242	1.312	1.312	0.000	0.000	0.000	0.000
138	B	149	SER	0	-0.007	-0.017	15.820	-1.253	-1.253	0.000	0.000	0.000	0.000
139	B	150	PRO	0	0.031	0.028	15.885	1.248	1.248	0.000	0.000	0.000	0.000
140	B	151	ARG	1	0.950	0.990	16.217	-16.111	-16.111	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.059	-0.035	11.079	0.622	0.622	0.000	0.000	0.000	0.000
142	B	153	ASN	0	-0.011	-0.025	11.263	1.833	1.833	0.000	0.000	0.000	0.000
143	B	154	MET	0	0.031	0.037	12.663	-2.084	-2.084	0.000	0.000	0.000	0.000
144	B	155	THR	0	-0.016	-0.009	11.823	-0.583	-0.583	0.000	0.000	0.000	0.000
145	B	156	ALA	0	0.021	0.038	12.972	1.098	1.098	0.000	0.000	0.000	0.000
146	B	157	HIS	1	0.785	0.854	11.919	-23.918	-23.918	0.000	0.000	0.000	0.000
147	B	158	ILE	0	-0.019	0.003	13.867	0.467	0.467	0.000	0.000	0.000	0.000
148	B	159	VAL	0	-0.007	0.008	14.924	-0.257	-0.257	0.000	0.000	0.000	0.000
149	B	160	VAL	0	-0.025	-0.010	17.533	-0.144	-0.144	0.000	0.000	0.000	0.000
150	B	161	PRO	0	0.039	0.037	21.072	0.039	0.039	0.000	0.000	0.000	0.000
151	B	162	TYR	0	-0.005	-0.020	23.711	-0.160	-0.160	0.000	0.000	0.000	0.000
152	B	163	LEU	0	-0.044	-0.021	27.147	0.006	0.006	0.000	0.000	0.000	0.000
153	B	164	GLY	0	0.062	0.017	29.710	-0.068	-0.068	0.000	0.000	0.000	0.000
154	B	165	VAL	0	-0.035	-0.017	33.281	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	166	ASN	0	-0.008	0.015	36.271	-0.297	-0.297	0.000	0.000	0.000	0.000
156	B	167	ARG	1	0.936	0.985	33.806	-8.708	-8.708	0.000	0.000	0.000	0.000
157	B	168	TYR	0	-0.015	-0.026	33.799	0.303	0.303	0.000	0.000	0.000	0.000
158	B	169	ASP	-1	-0.755	-0.859	34.558	8.682	8.682	0.000	0.000	0.000	0.000
159	B	170	GLN	0	0.032	0.019	36.420	-0.147	-0.147	0.000	0.000	0.000	0.000
160	B	171	TYR	0	0.045	-0.011	30.143	-0.177	-0.177	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.777	0.877	36.184	-7.980	-7.980	0.000	0.000	0.000	0.000
162	B	173	LYS	1	0.859	0.919	39.184	-7.535	-7.535	0.000	0.000	0.000	0.000
163	B	174	HIS	1	0.742	0.835	34.309	-9.070	-9.070	0.000	0.000	0.000	0.000
164	B	175	LYS	1	0.898	0.951	32.588	-9.217	-9.217	0.000	0.000	0.000	0.000
165	B	176	PRO	0	0.028	0.028	30.243	0.027	0.027	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.012	0.000	24.525	0.196	0.196	0.000	0.000	0.000	0.000
167	B	178	THR	0	-0.018	-0.007	27.949	-0.278	-0.278	0.000	0.000	0.000	0.000
168	B	179	LEU	0	-0.004	0.005	21.931	0.299	0.299	0.000	0.000	0.000	0.000
169	B	180	VAL	0	-0.008	-0.009	24.776	-0.483	-0.483	0.000	0.000	0.000	0.000
170	B	181	VAL	0	-0.011	-0.010	22.963	0.695	0.695	0.000	0.000	0.000	0.000
171	B	182	MET	0	-0.019	0.007	24.513	-0.698	-0.698	0.000	0.000	0.000	0.000
172	B	183	VAL	0	-0.004	0.010	24.725	0.601	0.601	0.000	0.000	0.000	0.000
173	B	184	VAL	0	-0.029	-0.008	22.720	-0.420	-0.420	0.000	0.000	0.000	0.000
174	B	185	SER	0	0.005	-0.015	24.273	-0.535	-0.535	0.000	0.000	0.000	0.000
175	B	186	PRO	0	0.047	0.015	25.389	0.462	0.462	0.000	0.000	0.000	0.000
176	B	187	LEU	0	-0.019	0.012	24.164	0.268	0.268	0.000	0.000	0.000	0.000
177	B	188	THR	0	0.006	-0.001	25.675	-0.318	-0.318	0.000	0.000	0.000	0.000
178	B	189	THR	0	0.018	0.000	26.099	0.418	0.418	0.000	0.000	0.000	0.000
179	B	190	ASN	0	-0.080	-0.043	26.633	-0.057	-0.057	0.000	0.000	0.000	0.000
180	B	191	THR	0	0.038	0.012	28.814	0.086	0.086	0.000	0.000	0.000	0.000
181	B	192	VAL	0	0.037	0.019	25.302	-0.051	-0.051	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.030	0.012	24.251	0.391	0.391	0.000	0.000	0.000	0.000
183	B	194	ALA	0	0.018	0.026	23.773	-0.377	-0.377	0.000	0.000	0.000	0.000
184	B	195	GLY	0	0.035	0.010	25.621	-0.139	-0.139	0.000	0.000	0.000	0.000
185	B	196	GLN	0	-0.001	-0.008	27.228	-0.144	-0.144	0.000	0.000	0.000	0.000
186	B	197	ILE	0	-0.027	0.003	21.291	0.326	0.326	0.000	0.000	0.000	0.000
187	B	198	LYS	1	0.831	0.916	24.158	-11.489	-11.489	0.000	0.000	0.000	0.000
188	B	199	VAL	0	-0.011	0.000	21.610	0.758	0.758	0.000	0.000	0.000	0.000
189	B	200	TYR	0	0.007	-0.001	21.033	-0.786	-0.786	0.000	0.000	0.000	0.000
190	B	201	ALA	0	0.034	0.019	20.526	0.760	0.760	0.000	0.000	0.000	0.000
191	B	202	ASN	0	-0.037	-0.017	16.339	-1.637	-1.637	0.000	0.000	0.000	0.000
192	B	203	ILE	0	0.034	0.003	19.099	0.687	0.687	0.000	0.000	0.000	0.000
193	B	204	ALA	0	0.016	0.020	19.743	-0.422	-0.422	0.000	0.000	0.000	0.000
194	B	205	PRO	0	-0.033	0.015	21.729	0.167	0.167	0.000	0.000	0.000	0.000
195	B	206	THR	0	0.014	-0.016	19.866	0.098	0.098	0.000	0.000	0.000	0.000
196	B	207	HIS	0	-0.048	-0.037	21.222	-0.227	-0.227	0.000	0.000	0.000	0.000
197	B	208	VAL	0	-0.013	0.007	25.457	-0.377	-0.377	0.000	0.000	0.000	0.000
198	B	209	HIS	0	-0.018	-0.019	27.847	-0.101	-0.101	0.000	0.000	0.000	0.000
199	B	210	VAL	0	-0.023	-0.006	31.702	0.001	0.001	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.064	0.017	35.129	-0.039	-0.039	0.000	0.000	0.000	0.000
201	B	212	GLY	0	0.024	0.012	38.678	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	213	GLU	-1	-0.915	-0.948	41.718	7.700	7.700	0.000	0.000	0.000	0.000
203	B	214	LEU	0	-0.052	-0.026	42.190	-0.206	-0.206	0.000	0.000	0.000	0.000
204	B	215	PRO	0	-0.012	0.002	44.802	0.017	0.017	0.000	0.000	0.000	0.000
205	B	216	SER	0	0.013	0.001	46.382	0.120	0.120	0.000	0.000	0.000	0.000
206	B	217	LYS	1	0.827	0.882	43.297	-7.575	-7.575	0.000	0.000	0.000	0.000
207	B	218	GLU	-1	-0.961	-0.956	48.680	6.446	6.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:ASP)