FMO DATABASE

FMODB ID: 6GG7Z

Calculation Name: 4I61-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I61

Chain ID: B

ChEMBL ID:

UniProt ID: F8DQ39

Base Structure: X-ray

Registration Date: 2023-09-27

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2508795.331753
FMO2-HF: Nuclear repulsion	2424238.186936
FMO2-HF: Total energy	-84557.144817
FMO2-MP2: Total energy	-84799.702473

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:11:VAL)

Summations of interaction energy for fragment #1(B:11:VAL)

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.
-5.777	-1.464	3.211	-2.376	-5.148	-0.018

Interaction energy analysis for fragmet #1(B:11:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.019

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	13	GLU	-1	-0.885	-0.949	2.323	-5.752	-3.074	2.744	-1.861	-3.561	-0.015
4	B	14	PHE	0	-0.045	-0.006	2.696	0.150	1.736	0.466	-0.487	-1.565	-0.003
5	B	15	VAL	0	-0.059	-0.019	4.268	0.299	0.348	0.001	-0.028	-0.022	0.000
6	B	16	GLY	0	0.020	-0.003	7.917	0.226	0.226	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.023	-0.015	9.192	-0.080	-0.080	0.000	0.000	0.000	0.000
8	B	18	SER	0	0.020	0.009	10.835	0.089	0.089	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.927	-0.966	14.579	-0.257	-0.257	0.000	0.000	0.000	0.000
10	B	20	ILE	0	0.004	0.011	17.047	0.023	0.023	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.072	0.037	17.987	-0.033	-0.033	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.891	-0.922	15.439	-0.327	-0.327	0.000	0.000	0.000	0.000
13	B	23	THR	0	0.000	-0.009	14.395	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	24	ILE	0	-0.026	-0.020	6.664	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.043	0.018	9.870	0.096	0.096	0.000	0.000	0.000	0.000
16	B	26	MET	0	-0.049	-0.036	5.150	-0.353	-0.353	0.000	0.000	0.000	0.000
17	B	27	VAL	0	0.007	-0.005	6.295	0.366	0.366	0.000	0.000	0.000	0.000
18	B	28	ILE	0	0.020	0.026	6.532	-0.308	-0.308	0.000	0.000	0.000	0.000
19	B	29	PRO	0	0.000	-0.016	7.406	0.206	0.206	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.927	0.963	10.673	0.254	0.254	0.000	0.000	0.000	0.000
21	B	31	VAL	0	0.014	0.021	11.758	0.000	0.000	0.000	0.000	0.000	0.000
22	B	32	ASP	-1	-0.843	-0.927	12.570	-0.146	-0.146	0.000	0.000	0.000	0.000
23	B	33	GLN	0	-0.055	-0.048	14.442	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	34	GLN	0	0.010	0.003	17.822	0.014	0.014	0.000	0.000	0.000	0.000
25	B	35	LEU	0	-0.039	-0.016	12.237	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	36	LEU	0	-0.001	-0.001	16.456	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	37	ASP	-1	-0.860	-0.919	17.631	-0.159	-0.159	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.841	0.921	18.524	0.179	0.179	0.000	0.000	0.000	0.000
29	B	39	LEU	0	-0.044	-0.001	14.570	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	40	HIS	0	0.016	0.007	19.075	0.027	0.027	0.000	0.000	0.000	0.000
31	B	41	VAL	0	-0.009	-0.003	18.406	-0.015	-0.015	0.000	0.000	0.000	0.000
32	B	42	THR	0	-0.023	-0.023	21.654	0.014	0.014	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.838	0.915	22.710	0.194	0.194	0.000	0.000	0.000	0.000
34	B	44	GLN	0	-0.010	-0.008	20.306	-0.015	-0.015	0.000	0.000	0.000	0.000
35	B	45	TYR	0	-0.006	-0.017	18.011	0.022	0.022	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.796	0.883	16.110	0.214	0.214	0.000	0.000	0.000	0.000
37	B	47	THR	0	-0.060	-0.032	12.478	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.025	0.018	11.702	0.035	0.035	0.000	0.000	0.000	0.000
39	B	49	GLY	0	0.018	0.000	10.861	-0.130	-0.130	0.000	0.000	0.000	0.000
40	B	50	ILE	0	-0.029	-0.013	9.253	0.079	0.079	0.000	0.000	0.000	0.000
41	B	51	LEU	0	0.026	-0.002	10.983	-0.114	-0.114	0.000	0.000	0.000	0.000
42	B	52	SER	0	-0.022	-0.001	11.642	0.058	0.058	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.806	-0.924	13.496	-0.419	-0.419	0.000	0.000	0.000	0.000
44	B	54	ARG	1	0.814	0.887	15.868	0.341	0.341	0.000	0.000	0.000	0.000
45	B	55	THR	0	-0.040	-0.029	18.242	0.047	0.047	0.000	0.000	0.000	0.000
46	B	56	GLY	0	0.062	0.034	21.072	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	57	ALA	0	0.038	0.028	21.217	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	58	GLY	0	0.045	0.015	22.958	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	59	PRO	0	0.028	0.021	22.904	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	60	GLN	0	0.011	0.003	18.102	0.025	0.025	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.008	0.006	20.451	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	62	MET	0	-0.031	-0.019	22.524	0.006	0.006	0.000	0.000	0.000	0.000
53	B	63	ALA	0	-0.004	0.011	20.323	0.008	0.008	0.000	0.000	0.000	0.000
54	B	64	MET	0	-0.014	-0.011	15.717	0.001	0.001	0.000	0.000	0.000	0.000
55	B	65	ASP	-1	-0.765	-0.885	20.112	-0.184	-0.184	0.000	0.000	0.000	0.000
56	B	66	GLU	-1	-0.882	-0.945	22.705	-0.166	-0.166	0.000	0.000	0.000	0.000
57	B	67	GLY	0	0.006	0.006	19.309	0.007	0.007	0.000	0.000	0.000	0.000
58	B	68	ILE	0	-0.063	-0.030	20.216	0.002	0.002	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.792	0.894	22.028	0.190	0.190	0.000	0.000	0.000	0.000
60	B	70	ALA	0	-0.066	-0.012	21.475	0.017	0.017	0.000	0.000	0.000	0.000
61	B	71	THR	0	-0.125	-0.071	18.326	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	72	ASN	0	-0.083	-0.046	20.788	0.032	0.032	0.000	0.000	0.000	0.000
63	B	73	MET	0	-0.050	0.014	15.084	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	74	GLU	-1	-0.761	-0.839	19.811	-0.176	-0.176	0.000	0.000	0.000	0.000
65	B	75	CYS	0	-0.042	-0.018	19.742	-0.032	-0.032	0.000	0.000	0.000	0.000
66	B	76	ILE	0	-0.016	0.001	17.454	0.021	0.021	0.000	0.000	0.000	0.000
67	B	77	ASH	0	-0.016	-0.061	18.722	0.023	0.023	0.000	0.000	0.000	0.000
68	B	78	VAL	0	0.019	0.009	19.538	-0.029	-0.029	0.000	0.000	0.000	0.000
69	B	79	GLU	-1	-0.905	-0.910	19.214	-0.282	-0.282	0.000	0.000	0.000	0.000
70	B	80	TRP	0	0.038	0.004	20.783	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	81	PRO	0	0.022	0.037	18.700	0.023	0.023	0.000	0.000	0.000	0.000
72	B	82	ARG	1	0.836	0.934	21.789	0.167	0.167	0.000	0.000	0.000	0.000
73	B	83	ASP	-1	-0.809	-0.898	19.897	-0.272	-0.272	0.000	0.000	0.000	0.000
74	B	84	THR	0	-0.039	-0.002	22.322	0.026	0.026	0.000	0.000	0.000	0.000
75	B	85	LYS	1	0.803	0.873	19.091	0.276	0.276	0.000	0.000	0.000	0.000
76	B	86	GLY	0	-0.030	-0.005	23.550	0.012	0.012	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.030	0.037	26.725	0.013	0.013	0.000	0.000	0.000	0.000
78	B	88	GLY	0	-0.003	-0.017	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	89	GLY	0	0.062	0.032	27.357	0.007	0.007	0.000	0.000	0.000	0.000
80	B	90	HIS	0	0.007	0.011	23.964	0.006	0.006	0.000	0.000	0.000	0.000
81	B	91	GLY	0	0.047	0.052	20.030	0.001	0.001	0.000	0.000	0.000	0.000
82	B	92	CYS	0	-0.041	-0.029	18.551	0.026	0.026	0.000	0.000	0.000	0.000
83	B	93	LEU	0	-0.017	0.006	13.814	-0.052	-0.052	0.000	0.000	0.000	0.000
84	B	94	ILE	0	0.029	0.016	15.925	0.046	0.046	0.000	0.000	0.000	0.000
85	B	95	ILE	0	-0.004	0.002	14.198	-0.076	-0.076	0.000	0.000	0.000	0.000
86	B	96	ILE	0	-0.013	-0.011	14.733	0.052	0.052	0.000	0.000	0.000	0.000
87	B	97	GLY	0	0.008	-0.007	15.401	-0.054	-0.054	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.093	0.029	16.915	0.025	0.025	0.000	0.000	0.000	0.000
89	B	99	ASP	-1	-0.843	-0.940	17.552	-0.202	-0.202	0.000	0.000	0.000	0.000
90	B	100	ASP	-1	-0.815	-0.901	16.548	-0.207	-0.207	0.000	0.000	0.000	0.000
91	B	101	PRO	0	-0.010	-0.013	11.217	-0.038	-0.038	0.000	0.000	0.000	0.000
92	B	102	ALA	0	-0.091	-0.039	12.548	-0.090	-0.090	0.000	0.000	0.000	0.000
93	B	103	ASP	-1	-0.758	-0.873	14.511	-0.274	-0.274	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.077	0.025	12.597	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.905	0.935	8.854	0.554	0.554	0.000	0.000	0.000	0.000
96	B	106	GLN	0	0.028	0.022	12.279	-0.036	-0.036	0.000	0.000	0.000	0.000
97	B	107	ALA	0	0.046	0.028	15.802	0.011	0.011	0.000	0.000	0.000	0.000
98	B	108	ILE	0	-0.028	-0.001	10.590	0.011	0.011	0.000	0.000	0.000	0.000
99	B	109	ARG	1	0.901	0.943	11.767	0.420	0.420	0.000	0.000	0.000	0.000
100	B	110	VAL	0	0.022	0.023	14.954	0.034	0.034	0.000	0.000	0.000	0.000
101	B	111	ALA	0	0.014	0.012	16.270	0.027	0.027	0.000	0.000	0.000	0.000
102	B	112	LEU	0	-0.008	-0.018	11.690	0.020	0.020	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.908	-0.941	16.406	-0.276	-0.276	0.000	0.000	0.000	0.000
104	B	114	ASN	0	-0.080	-0.060	19.120	0.063	0.063	0.000	0.000	0.000	0.000
105	B	115	LEU	0	0.029	0.025	16.676	0.019	0.019	0.000	0.000	0.000	0.000
106	B	116	HIS	0	0.003	0.003	21.109	0.028	0.028	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.857	0.949	23.509	0.198	0.198	0.000	0.000	0.000	0.000
108	B	118	THR	0	-0.069	-0.051	23.289	0.014	0.014	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.034	0.008	21.357	0.003	0.003	0.000	0.000	0.000	0.000
110	B	120	GLY	0	0.022	0.031	26.067	0.010	0.010	0.000	0.000	0.000	0.000
111	B	121	ASP	-1	-0.803	-0.859	29.225	-0.103	-0.103	0.000	0.000	0.000	0.000
112	B	122	VAL	0	0.011	0.015	26.817	0.002	0.002	0.000	0.000	0.000	0.000
113	B	123	TYR	0	-0.050	-0.039	30.007	0.003	0.003	0.000	0.000	0.000	0.000
114	B	124	ASN	0	-0.006	-0.009	28.013	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	125	ALA	0	0.058	0.024	32.029	0.007	0.007	0.000	0.000	0.000	0.000
116	B	126	LYS	1	0.836	0.895	33.587	0.076	0.076	0.000	0.000	0.000	0.000
117	B	127	ALA	0	-0.046	-0.018	34.708	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	128	GLY	0	0.023	0.007	33.805	0.001	0.001	0.000	0.000	0.000	0.000
119	B	129	HIS	0	-0.021	-0.015	29.721	0.003	0.003	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.054	-0.031	33.025	0.005	0.005	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.804	-0.898	27.700	-0.193	-0.193	0.000	0.000	0.000	0.000
122	B	132	LEU	0	-0.081	-0.031	31.664	0.008	0.008	0.000	0.000	0.000	0.000
123	B	133	GLN	0	-0.017	-0.005	27.280	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	134	PHE	0	0.016	-0.012	31.404	0.012	0.012	0.000	0.000	0.000	0.000
125	B	135	THR	0	0.015	0.016	30.331	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	136	ALA	0	0.008	-0.003	32.564	0.006	0.006	0.000	0.000	0.000	0.000
127	B	137	ARG	1	0.883	0.933	32.775	0.104	0.104	0.000	0.000	0.000	0.000
128	B	138	ALA	0	0.008	0.023	30.106	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	139	ALA	0	0.027	0.020	26.379	0.010	0.010	0.000	0.000	0.000	0.000
130	B	140	GLY	0	0.093	0.044	25.502	0.000	0.000	0.000	0.000	0.000	0.000
131	B	141	ALA	0	0.006	-0.001	22.134	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	142	ALA	0	0.018	0.001	23.948	0.001	0.001	0.000	0.000	0.000	0.000
133	B	143	HIS	0	-0.091	-0.040	27.101	0.008	0.008	0.000	0.000	0.000	0.000
134	B	144	LEU	0	-0.032	-0.010	22.784	0.006	0.006	0.000	0.000	0.000	0.000
135	B	145	GLY	0	-0.007	-0.006	25.010	0.001	0.001	0.000	0.000	0.000	0.000
136	B	146	LEU	0	-0.028	-0.034	25.641	0.007	0.007	0.000	0.000	0.000	0.000
137	B	147	GLY	0	0.025	0.029	29.036	0.011	0.011	0.000	0.000	0.000	0.000
138	B	148	ALA	0	-0.059	-0.021	30.539	0.011	0.011	0.000	0.000	0.000	0.000
139	B	149	VAL	0	0.029	0.011	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.859	-0.944	28.879	-0.157	-0.157	0.000	0.000	0.000	0.000
141	B	151	GLY	0	-0.062	-0.042	32.304	0.009	0.009	0.000	0.000	0.000	0.000
142	B	152	LYS	1	0.865	0.930	34.175	0.098	0.098	0.000	0.000	0.000	0.000
143	B	153	ALA	0	0.016	0.021	34.556	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	154	PHE	0	0.013	0.015	30.352	0.001	0.001	0.000	0.000	0.000	0.000
145	B	155	GLY	0	0.026	0.005	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	156	LEU	0	-0.006	0.011	29.531	0.001	0.001	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.013	-0.017	33.645	0.001	0.001	0.000	0.000	0.000	0.000
148	B	158	CYS	0	0.034	0.021	30.927	0.005	0.005	0.000	0.000	0.000	0.000
149	B	159	GLY	0	0.016	0.004	34.361	0.001	0.001	0.000	0.000	0.000	0.000
150	B	160	CYS	0	-0.048	0.004	32.117	0.002	0.002	0.000	0.000	0.000	0.000
151	B	161	PRO	0	0.100	0.027	35.057	0.001	0.001	0.000	0.000	0.000	0.000
152	B	162	SER	0	-0.009	0.000	36.133	0.005	0.005	0.000	0.000	0.000	0.000
153	B	163	GLY	0	-0.030	-0.011	37.416	0.001	0.001	0.000	0.000	0.000	0.000
154	B	164	ILE	0	-0.013	-0.011	38.651	0.004	0.004	0.000	0.000	0.000	0.000
155	B	165	GLY	0	0.082	0.034	37.841	0.001	0.001	0.000	0.000	0.000	0.000
156	B	166	VAL	0	-0.027	-0.005	38.721	0.001	0.001	0.000	0.000	0.000	0.000
157	B	167	VAL	0	-0.035	-0.014	41.721	0.003	0.003	0.000	0.000	0.000	0.000
158	B	168	MET	0	-0.053	-0.009	36.644	0.002	0.002	0.000	0.000	0.000	0.000
159	B	169	GLY	0	0.057	0.032	41.165	0.000	0.000	0.000	0.000	0.000	0.000
160	B	170	ASP	-1	-0.819	-0.894	41.725	-0.063	-0.063	0.000	0.000	0.000	0.000
161	B	171	LYS	1	0.921	0.955	44.456	0.067	0.067	0.000	0.000	0.000	0.000
162	B	172	ALA	0	0.005	0.015	41.685	0.002	0.002	0.000	0.000	0.000	0.000
163	B	173	LEU	0	0.013	-0.004	43.053	0.002	0.002	0.000	0.000	0.000	0.000
164	B	174	LYS	1	0.750	0.873	45.579	0.065	0.065	0.000	0.000	0.000	0.000
165	B	175	THR	0	-0.085	-0.040	45.706	0.003	0.003	0.000	0.000	0.000	0.000
166	B	176	ALA	0	-0.031	-0.026	45.596	0.002	0.002	0.000	0.000	0.000	0.000
167	B	177	GLY	0	-0.013	0.012	46.835	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	178	VAL	0	-0.052	-0.025	42.110	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	179	GLU	-1	-0.912	-0.958	41.955	-0.071	-0.071	0.000	0.000	0.000	0.000
170	B	180	PRO	0	-0.025	-0.010	40.541	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	181	LEU	0	-0.063	-0.029	35.004	0.002	0.002	0.000	0.000	0.000	0.000
172	B	182	ASN	0	0.017	-0.003	34.387	0.006	0.006	0.000	0.000	0.000	0.000
173	B	183	PHE	0	-0.013	-0.005	37.338	0.000	0.000	0.000	0.000	0.000	0.000
174	B	184	THR	0	-0.020	0.014	32.142	0.003	0.003	0.000	0.000	0.000	0.000
175	B	185	SER	0	0.026	-0.007	35.132	0.004	0.004	0.000	0.000	0.000	0.000
176	B	186	PRO	0	0.033	0.042	33.903	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	187	SER	0	-0.030	-0.027	34.023	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	188	HIS	0	-0.044	-0.023	35.624	0.001	0.001	0.000	0.000	0.000	0.000
179	B	189	GLY	0	0.063	0.029	32.367	0.000	0.000	0.000	0.000	0.000	0.000
180	B	190	THR	0	-0.037	-0.016	29.635	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	191	SER	0	-0.029	-0.041	25.308	0.008	0.008	0.000	0.000	0.000	0.000
182	B	192	PHE	0	-0.039	-0.024	28.404	0.000	0.000	0.000	0.000	0.000	0.000
183	B	193	SER	0	-0.055	-0.034	28.992	0.003	0.003	0.000	0.000	0.000	0.000
184	B	194	ASN	0	-0.004	-0.022	30.644	0.012	0.012	0.000	0.000	0.000	0.000
185	B	195	GLU	-1	-0.750	-0.873	29.178	-0.162	-0.162	0.000	0.000	0.000	0.000
186	B	196	GLY	0	-0.022	-0.012	33.581	0.002	0.002	0.000	0.000	0.000	0.000
187	B	197	CYS	0	-0.027	-0.015	31.645	0.000	0.000	0.000	0.000	0.000	0.000
188	B	198	LEU	0	0.006	0.012	35.033	0.002	0.002	0.000	0.000	0.000	0.000
189	B	199	THR	0	0.023	0.014	32.640	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	200	ILE	0	-0.025	-0.004	35.849	0.006	0.006	0.000	0.000	0.000	0.000
191	B	201	THR	0	0.019	-0.013	36.745	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	202	GLY	0	0.061	0.027	38.755	0.004	0.004	0.000	0.000	0.000	0.000
193	B	203	ASP	-1	-0.913	-0.960	40.665	-0.074	-0.074	0.000	0.000	0.000	0.000
194	B	204	SER	0	0.010	-0.011	38.802	0.000	0.000	0.000	0.000	0.000	0.000
195	B	205	GLY	0	-0.071	-0.033	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	206	ALA	0	0.090	0.051	42.928	0.000	0.000	0.000	0.000	0.000	0.000
197	B	207	VAL	0	0.042	0.013	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	208	ARG	1	0.927	0.969	38.205	0.083	0.083	0.000	0.000	0.000	0.000
199	B	209	GLN	0	-0.013	-0.012	39.779	0.000	0.000	0.000	0.000	0.000	0.000
200	B	210	ALA	0	0.033	0.024	41.346	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	VAL	0	0.021	0.000	35.729	0.000	0.000	0.000	0.000	0.000	0.000
202	B	212	MET	0	-0.043	-0.020	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	213	ALA	0	0.023	0.022	40.555	0.001	0.001	0.000	0.000	0.000	0.000
204	B	214	GLY	0	0.002	-0.008	40.345	0.002	0.002	0.000	0.000	0.000	0.000
205	B	215	ARG	1	0.878	0.923	35.955	0.098	0.098	0.000	0.000	0.000	0.000
206	B	216	GLU	-1	-0.877	-0.913	39.236	-0.065	-0.065	0.000	0.000	0.000	0.000
207	B	217	VAL	0	-0.020	-0.019	42.478	0.002	0.002	0.000	0.000	0.000	0.000
208	B	218	GLY	0	0.069	0.018	39.580	0.001	0.001	0.000	0.000	0.000	0.000
209	B	219	LEU	0	0.010	0.005	37.160	0.000	0.000	0.000	0.000	0.000	0.000
210	B	220	LYS	1	0.841	0.929	40.467	0.066	0.066	0.000	0.000	0.000	0.000
211	B	221	LEU	0	-0.007	-0.010	42.306	0.003	0.003	0.000	0.000	0.000	0.000
212	B	222	LEU	0	0.017	0.017	35.801	0.003	0.003	0.000	0.000	0.000	0.000
213	B	223	SER	0	0.012	-0.022	40.456	0.000	0.000	0.000	0.000	0.000	0.000
214	B	224	GLN	0	-0.113	-0.041	42.201	0.005	0.005	0.000	0.000	0.000	0.000
215	B	225	PHE	0	-0.064	-0.035	40.805	0.002	0.002	0.000	0.000	0.000	0.000
216	B	226	GLY	0	-0.051	-0.021	42.894	0.001	0.001	0.000	0.000	0.000	0.000
217	B	227	GLU	-1	-0.869	-0.918	36.354	-0.086	-0.086	0.000	0.000	0.000	0.000
218	B	228	GLU	-1	-0.951	-0.978	38.768	-0.076	-0.076	0.000	0.000	0.000	0.000
219	B	229	PRO	0	-0.060	-0.033	35.809	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	230	VAL	0	0.042	0.024	31.996	0.003	0.003	0.000	0.000	0.000	0.000
221	B	231	ASN	0	-0.023	-0.008	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	232	ASP	-1	-0.914	-0.956	26.721	-0.141	-0.141	0.000	0.000	0.000	0.000
223	B	233	PHE	0	-0.011	-0.017	22.886	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	234	PRO	0	-0.019	-0.021	28.610	0.004	0.004	0.000	0.000	0.000	0.000
225	B	235	SER	0	-0.024	-0.018	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	236	TYR	0	-0.013	-0.042	29.318	0.007	0.007	0.000	0.000	0.000	0.000
227	B	237	ILE	0	-0.091	-0.018	32.566	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:VAL)