FMO DATABASE

FMODB ID: 226QR

Calculation Name: 4HUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUD

Chain ID: A

ChEMBL ID:

UniProt ID: P11112

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646823.646158
FMO2-HF: Nuclear repulsion	2558209.949828
FMO2-HF: Total energy	-88613.696331
FMO2-MP2: Total energy	-88871.727937

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
1.835	3.356	-0.023	-0.851	-0.647	0

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.006

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].
3	A	5	PHE	0	-0.012	0.018	3.802	0.991	2.512	-0.023	-0.851	-0.647
4	A	6	TYR	0	-0.073	-0.056	6.757	-0.458	-0.458	0.000	0.000	0.000
5	A	7	ASN	0	0.004	-0.008	7.946	-0.248	-0.248	0.000	0.000	0.000
6	A	8	SER	0	-0.053	-0.009	10.515	-0.068	-0.068	0.000	0.000	0.000
7	A	9	SER	0	0.074	0.003	12.274	-0.021	-0.021	0.000	0.000	0.000
8	A	10	PHE	0	0.007	0.008	14.308	-0.017	-0.017	0.000	0.000	0.000
9	A	11	ARG	1	0.960	0.986	7.594	0.804	0.804	0.000	0.000	0.000
10	A	12	ARG	1	0.914	0.984	12.743	-0.073	-0.073	0.000	0.000	0.000
11	A	13	TYR	0	0.009	0.007	15.038	0.003	0.003	0.000	0.000	0.000
12	A	14	ALA	0	0.003	0.002	14.471	0.002	0.002	0.000	0.000	0.000
13	A	15	THR	0	-0.013	-0.032	13.295	-0.030	-0.030	0.000	0.000	0.000
14	A	16	LEU	0	0.015	0.016	15.571	0.012	0.012	0.000	0.000	0.000
15	A	17	MET	0	-0.033	-0.016	18.899	0.010	0.010	0.000	0.000	0.000
16	A	18	GLY	0	0.005	-0.013	18.052	0.005	0.005	0.000	0.000	0.000
17	A	19	ASP	-1	-0.810	-0.893	18.061	-0.111	-0.111	0.000	0.000	0.000
18	A	20	LEU	0	-0.023	-0.007	19.886	0.013	0.013	0.000	0.000	0.000
19	A	21	PHE	0	-0.053	-0.029	22.591	0.010	0.010	0.000	0.000	0.000
20	A	22	SER	0	-0.007	0.018	19.532	-0.004	-0.004	0.000	0.000	0.000
21	A	23	ASN	0	-0.086	-0.038	21.961	-0.004	-0.004	0.000	0.000	0.000
22	A	24	ILE	0	0.076	0.048	24.970	0.010	0.010	0.000	0.000	0.000
23	A	25	GLN	0	-0.033	-0.035	27.571	-0.010	-0.010	0.000	0.000	0.000
24	A	26	ILE	0	0.008	0.037	30.028	0.004	0.004	0.000	0.000	0.000
25	A	27	LYS	1	0.908	0.957	33.030	0.044	0.044	0.000	0.000	0.000
26	A	28	ARG	1	0.880	0.929	33.803	0.075	0.075	0.000	0.000	0.000
27	A	29	GLN	0	0.012	-0.014	37.351	0.002	0.002	0.000	0.000	0.000
28	A	30	LEU	0	-0.028	-0.006	37.276	-0.001	-0.001	0.000	0.000	0.000
29	A	31	GLU	-1	-0.944	-0.971	41.557	-0.035	-0.035	0.000	0.000	0.000
30	A	32	SER	0	-0.034	-0.016	40.573	0.001	0.001	0.000	0.000	0.000
31	A	33	GLY	0	0.042	0.016	41.842	0.002	0.002	0.000	0.000	0.000
32	A	34	ASP	-1	-0.959	-0.983	39.068	-0.046	-0.046	0.000	0.000	0.000
33	A	35	LYS	1	0.946	0.984	32.823	0.071	0.071	0.000	0.000	0.000
34	A	36	PHE	0	0.003	-0.006	32.439	0.000	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.062	-0.034	29.417	-0.002	-0.002	0.000	0.000	0.000
36	A	38	ARG	1	0.976	0.984	24.629	0.097	0.097	0.000	0.000	0.000
37	A	39	VAL	0	0.004	0.004	25.556	-0.004	-0.004	0.000	0.000	0.000
38	A	40	PRO	0	-0.001	0.031	21.585	-0.005	-0.005	0.000	0.000	0.000
39	A	41	ILE	0	0.030	0.006	18.704	0.003	0.003	0.000	0.000	0.000
40	A	42	THR	0	-0.003	-0.013	17.168	-0.020	-0.020	0.000	0.000	0.000
41	A	43	TYR	0	0.021	0.004	13.888	0.043	0.043	0.000	0.000	0.000
42	A	44	ALA	0	-0.034	-0.022	14.961	-0.059	-0.059	0.000	0.000	0.000
43	A	45	SER	0	0.032	0.028	17.076	0.037	0.037	0.000	0.000	0.000
44	A	46	LYS	1	0.920	0.941	19.471	0.110	0.110	0.000	0.000	0.000
45	A	47	GLU	-1	-0.885	-0.946	22.854	-0.127	-0.127	0.000	0.000	0.000
46	A	48	HIS	0	-0.030	-0.007	15.058	0.037	0.037	0.000	0.000	0.000
47	A	49	PHE	0	0.014	0.002	20.102	0.006	0.006	0.000	0.000	0.000
48	A	50	MET	0	0.047	0.016	21.125	0.007	0.007	0.000	0.000	0.000
49	A	51	MET	0	-0.031	-0.013	21.232	0.011	0.011	0.000	0.000	0.000
50	A	52	LYS	1	0.899	0.951	17.459	0.276	0.276	0.000	0.000	0.000
51	A	53	LEU	0	-0.009	0.015	22.020	0.008	0.008	0.000	0.000	0.000
52	A	54	ASN	0	0.007	-0.018	24.646	0.015	0.015	0.000	0.000	0.000
53	A	55	LYS	1	0.929	0.974	20.078	0.196	0.196	0.000	0.000	0.000
54	A	56	TRP	0	-0.053	-0.018	18.867	0.008	0.008	0.000	0.000	0.000
55	A	57	THR	0	-0.012	0.003	25.417	0.007	0.007	0.000	0.000	0.000
56	A	58	SER	0	-0.046	-0.026	28.071	0.009	0.009	0.000	0.000	0.000
57	A	59	ILE	0	0.021	0.011	30.153	-0.002	-0.002	0.000	0.000	0.000
58	A	60	ASN	0	-0.045	-0.014	29.211	0.007	0.007	0.000	0.000	0.000
59	A	61	SER	0	-0.010	-0.006	31.617	0.005	0.005	0.000	0.000	0.000
60	A	62	GLN	0	0.007	-0.020	34.140	-0.001	-0.001	0.000	0.000	0.000
61	A	63	GLU	-1	-0.874	-0.931	29.154	-0.093	-0.093	0.000	0.000	0.000
62	A	64	ASP	-1	-0.870	-0.946	29.819	-0.106	-0.106	0.000	0.000	0.000
63	A	65	VAL	0	-0.009	-0.004	31.921	-0.002	-0.002	0.000	0.000	0.000
64	A	66	ALA	0	-0.016	-0.005	34.191	0.000	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.875	0.929	26.502	0.112	0.112	0.000	0.000	0.000
66	A	68	VAL	0	0.061	0.048	29.304	-0.008	-0.008	0.000	0.000	0.000
67	A	69	GLU	-1	-0.898	-0.910	30.436	-0.080	-0.080	0.000	0.000	0.000
68	A	70	THR	0	-0.092	-0.046	28.643	-0.001	-0.001	0.000	0.000	0.000
69	A	71	ILE	0	-0.028	0.004	25.018	-0.007	-0.007	0.000	0.000	0.000
70	A	72	LEU	0	-0.055	-0.012	26.619	-0.007	-0.007	0.000	0.000	0.000
71	A	73	PRO	0	0.010	0.009	28.982	0.005	0.005	0.000	0.000	0.000
72	A	74	ARG	1	0.815	0.862	20.701	0.181	0.181	0.000	0.000	0.000
73	A	75	ILE	0	0.028	0.019	23.224	0.010	0.010	0.000	0.000	0.000
74	A	76	ASN	0	0.023	0.030	20.015	-0.037	-0.037	0.000	0.000	0.000
75	A	77	LEU	0	-0.012	-0.007	19.152	0.018	0.018	0.000	0.000	0.000
76	A	78	HIS	0	-0.047	-0.029	15.894	-0.030	-0.030	0.000	0.000	0.000
77	A	79	LEU	0	-0.015	0.010	18.233	0.024	0.024	0.000	0.000	0.000
78	A	80	VAL	0	-0.030	-0.022	20.533	-0.011	-0.011	0.000	0.000	0.000
79	A	81	ASP	-1	-0.887	-0.949	23.424	-0.068	-0.068	0.000	0.000	0.000
80	A	82	PHE	0	-0.032	-0.014	20.788	-0.002	-0.002	0.000	0.000	0.000
81	A	83	SER	0	-0.002	0.016	24.685	0.006	0.006	0.000	0.000	0.000
82	A	84	TYR	0	-0.005	-0.018	27.172	0.001	0.001	0.000	0.000	0.000
83	A	85	ASN	0	-0.042	-0.031	28.640	-0.002	-0.002	0.000	0.000	0.000
84	A	86	ALA	0	-0.003	-0.004	30.529	0.004	0.004	0.000	0.000	0.000
85	A	87	PRO	0	0.002	0.015	33.684	-0.002	-0.002	0.000	0.000	0.000
86	A	105	VAL	0	0.005	-0.014	32.190	0.002	0.002	0.000	0.000	0.000
87	A	106	VAL	0	0.010	0.016	26.771	-0.003	-0.003	0.000	0.000	0.000
88	A	107	SER	0	-0.053	-0.062	24.580	-0.006	-0.006	0.000	0.000	0.000
89	A	108	GLN	0	0.021	0.019	20.553	0.010	0.010	0.000	0.000	0.000
90	A	109	TYR	0	-0.036	-0.008	19.447	0.003	0.003	0.000	0.000	0.000
91	A	110	ASN	0	-0.023	-0.012	25.547	-0.001	-0.001	0.000	0.000	0.000
92	A	111	PRO	0	0.008	0.023	23.973	0.006	0.006	0.000	0.000	0.000
93	A	112	SER	0	0.013	0.003	24.831	-0.006	-0.006	0.000	0.000	0.000
94	A	113	PRO	0	0.006	0.023	25.421	-0.003	-0.003	0.000	0.000	0.000
95	A	114	ILE	0	-0.018	-0.010	21.831	-0.002	-0.002	0.000	0.000	0.000
96	A	115	LYS	1	0.866	0.945	25.830	0.038	0.038	0.000	0.000	0.000
97	A	116	MET	0	-0.064	-0.027	20.852	-0.006	-0.006	0.000	0.000	0.000
98	A	117	ILE	0	0.025	0.023	24.116	0.004	0.004	0.000	0.000	0.000
99	A	118	TYR	0	0.007	-0.017	18.249	-0.005	-0.005	0.000	0.000	0.000
100	A	119	GLU	-1	-0.850	-0.918	23.678	-0.103	-0.103	0.000	0.000	0.000
101	A	120	LEU	0	-0.024	-0.015	23.532	-0.019	-0.019	0.000	0.000	0.000
102	A	121	SER	0	0.007	-0.017	24.758	0.009	0.009	0.000	0.000	0.000
103	A	122	ILE	0	0.013	0.008	26.018	-0.011	-0.011	0.000	0.000	0.000
104	A	123	PHE	0	0.032	0.014	25.332	0.006	0.006	0.000	0.000	0.000
105	A	124	THR	0	0.017	-0.003	29.456	-0.002	-0.002	0.000	0.000	0.000
106	A	125	ARG	1	0.935	0.990	32.123	0.075	0.075	0.000	0.000	0.000
107	A	126	TYR	0	-0.122	-0.100	34.732	0.006	0.006	0.000	0.000	0.000
108	A	127	GLU	-1	-0.899	-0.953	36.692	-0.056	-0.056	0.000	0.000	0.000
109	A	128	ASP	-1	-0.886	-0.944	38.297	-0.056	-0.056	0.000	0.000	0.000
110	A	129	ASP	-1	-0.769	-0.888	33.439	-0.078	-0.078	0.000	0.000	0.000
111	A	130	MET	0	-0.043	-0.022	33.050	-0.005	-0.005	0.000	0.000	0.000
112	A	131	PHE	0	0.007	0.004	34.787	-0.001	-0.001	0.000	0.000	0.000
113	A	132	GLN	0	0.056	0.037	34.918	0.000	0.000	0.000	0.000	0.000
114	A	133	ILE	0	0.013	0.005	29.531	0.000	0.000	0.000	0.000	0.000
115	A	134	VAL	0	-0.011	-0.006	32.253	0.000	0.000	0.000	0.000	0.000
116	A	135	GLU	-1	-0.954	-0.971	33.653	-0.047	-0.047	0.000	0.000	0.000
117	A	136	GLN	0	-0.083	-0.063	31.533	0.002	0.002	0.000	0.000	0.000
118	A	137	ILE	0	-0.028	-0.002	28.384	-0.001	-0.001	0.000	0.000	0.000
119	A	138	LEU	0	-0.016	-0.032	31.519	0.004	0.004	0.000	0.000	0.000
120	A	139	PRO	0	0.008	0.019	34.511	0.003	0.003	0.000	0.000	0.000
121	A	140	TYR	0	-0.074	-0.025	32.017	0.004	0.004	0.000	0.000	0.000
122	A	141	PHE	0	-0.009	-0.013	28.333	0.000	0.000	0.000	0.000	0.000
123	A	142	GLN	0	-0.046	0.007	34.252	0.002	0.002	0.000	0.000	0.000
124	A	143	PRO	0	-0.023	-0.015	36.249	0.004	0.004	0.000	0.000	0.000
125	A	144	HIS	0	-0.028	-0.025	33.194	-0.005	-0.005	0.000	0.000	0.000
126	A	145	PHE	0	0.077	0.051	26.951	0.002	0.002	0.000	0.000	0.000
127	A	146	ASN	0	-0.043	-0.034	30.228	-0.003	-0.003	0.000	0.000	0.000
128	A	147	THR	0	0.004	-0.004	25.587	0.001	0.001	0.000	0.000	0.000
129	A	148	THR	0	-0.036	-0.012	27.482	0.004	0.004	0.000	0.000	0.000
130	A	149	MET	0	0.006	0.004	20.272	-0.006	-0.006	0.000	0.000	0.000
131	A	150	TYR	0	-0.023	-0.024	22.961	0.008	0.008	0.000	0.000	0.000
132	A	151	GLU	-1	-0.742	-0.828	19.084	0.053	0.053	0.000	0.000	0.000
133	A	152	GLN	0	-0.029	-0.051	19.869	0.000	0.000	0.000	0.000	0.000
134	A	153	PHE	0	0.056	0.020	18.088	0.013	0.013	0.000	0.000	0.000
135	A	154	GLY	0	0.078	0.044	17.945	-0.006	-0.006	0.000	0.000	0.000
136	A	155	ASN	0	-0.063	-0.052	19.202	-0.015	-0.015	0.000	0.000	0.000
137	A	156	ASP	-1	-0.909	-0.927	22.719	0.120	0.120	0.000	0.000	0.000
138	A	157	ILE	0	-0.022	-0.008	24.654	-0.005	-0.005	0.000	0.000	0.000
139	A	158	PRO	0	-0.006	-0.005	23.649	0.004	0.004	0.000	0.000	0.000
140	A	159	PHE	0	0.010	0.006	22.401	-0.011	-0.011	0.000	0.000	0.000
141	A	160	LYS	1	0.956	0.980	24.490	-0.014	-0.014	0.000	0.000	0.000
142	A	161	ARG	1	0.787	0.881	22.226	-0.050	-0.050	0.000	0.000	0.000
143	A	162	ASP	-1	-0.894	-0.947	26.018	-0.002	-0.002	0.000	0.000	0.000
144	A	163	ILE	0	-0.014	0.008	23.638	-0.002	-0.002	0.000	0.000	0.000
145	A	164	LYS	1	0.939	0.981	26.956	0.023	0.023	0.000	0.000	0.000
146	A	165	ILE	0	0.027	0.010	24.762	-0.003	-0.003	0.000	0.000	0.000
147	A	166	VAL	0	0.002	-0.019	28.661	0.004	0.004	0.000	0.000	0.000
148	A	167	LEU	0	-0.008	0.008	30.770	-0.006	-0.006	0.000	0.000	0.000
149	A	168	MET	0	-0.055	-0.028	31.231	0.006	0.006	0.000	0.000	0.000
150	A	169	SER	0	-0.028	-0.017	33.066	0.003	0.003	0.000	0.000	0.000
151	A	170	ALA	0	0.025	0.012	33.050	-0.005	-0.005	0.000	0.000	0.000
152	A	171	ALA	0	-0.009	-0.005	33.077	0.004	0.004	0.000	0.000	0.000
153	A	172	ILE	0	-0.025	-0.012	33.992	-0.005	-0.005	0.000	0.000	0.000
154	A	173	ASP	-1	-0.839	-0.912	34.346	-0.070	-0.070	0.000	0.000	0.000
155	A	174	GLU	-1	-0.978	-0.987	35.697	-0.064	-0.064	0.000	0.000	0.000
156	A	175	ALA	0	0.009	-0.013	33.863	-0.003	-0.003	0.000	0.000	0.000
157	A	176	ILE	0	-0.025	-0.011	35.839	-0.003	-0.003	0.000	0.000	0.000
158	A	177	ASP	-1	-0.932	-0.994	37.740	-0.068	-0.068	0.000	0.000	0.000
159	A	178	GLY	0	0.044	0.034	39.645	0.000	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.873	-0.937	42.762	-0.050	-0.050	0.000	0.000	0.000
161	A	180	ASN	0	-0.085	-0.047	45.167	0.001	0.001	0.000	0.000	0.000
162	A	181	LEU	0	-0.050	-0.020	41.055	0.001	0.001	0.000	0.000	0.000
163	A	182	SER	0	0.022	-0.001	37.551	-0.003	-0.003	0.000	0.000	0.000
164	A	183	ARG	1	0.875	0.937	38.236	0.061	0.061	0.000	0.000	0.000
165	A	184	ARG	1	0.890	0.961	32.704	0.086	0.086	0.000	0.000	0.000
166	A	185	ARG	1	0.888	0.932	29.468	0.107	0.107	0.000	0.000	0.000
167	A	186	ILE	0	0.045	0.051	34.233	0.001	0.001	0.000	0.000	0.000
168	A	187	GLU	-1	-0.860	-0.931	29.576	-0.109	-0.109	0.000	0.000	0.000
169	A	188	TRP	0	0.041	0.018	31.610	0.006	0.006	0.000	0.000	0.000
170	A	189	SER	0	-0.005	-0.009	29.145	-0.011	-0.011	0.000	0.000	0.000
171	A	190	LEU	0	-0.023	-0.010	29.084	0.008	0.008	0.000	0.000	0.000
172	A	191	THR	0	0.024	0.026	28.316	-0.010	-0.010	0.000	0.000	0.000
173	A	192	PHE	0	0.006	-0.013	26.386	0.008	0.008	0.000	0.000	0.000
174	A	193	GLU	-1	-0.818	-0.915	26.993	-0.051	-0.051	0.000	0.000	0.000
175	A	194	VAL	0	0.008	0.013	23.072	0.006	0.006	0.000	0.000	0.000
176	A	195	ASN	0	-0.098	-0.060	26.124	0.005	0.005	0.000	0.000	0.000
177	A	196	GLY	0	0.040	0.013	23.895	0.003	0.003	0.000	0.000	0.000
178	A	197	TRP	0	-0.026	-0.027	22.889	0.008	0.008	0.000	0.000	0.000
179	A	198	MET	0	0.001	0.010	18.513	0.003	0.003	0.000	0.000	0.000
180	A	199	TYR	0	-0.028	-0.052	17.477	0.006	0.006	0.000	0.000	0.000
181	A	200	PRO	0	-0.015	-0.002	18.704	-0.006	-0.006	0.000	0.000	0.000
182	A	201	PRO	0	0.017	0.001	13.339	0.000	0.000	0.000	0.000	0.000
183	A	202	VAL	0	0.047	0.037	14.893	0.002	0.002	0.000	0.000	0.000
184	A	203	ASP	-1	-0.815	-0.903	11.121	0.855	0.855	0.000	0.000	0.000
185	A	204	ASP	-1	-0.729	-0.865	7.342	1.299	1.299	0.000	0.000	0.000
186	A	205	ALA	0	-0.096	-0.057	10.372	-0.035	-0.035	0.000	0.000	0.000
187	A	206	GLU	-1	-1.017	-0.997	12.167	0.209	0.209	0.000	0.000	0.000
188	A	207	GLY	0	-0.034	-0.017	13.496	-0.076	-0.076	0.000	0.000	0.000
189	A	208	LEU	0	-0.033	-0.017	8.919	0.004	0.004	0.000	0.000	0.000
190	A	209	ILE	0	-0.046	-0.010	12.898	-0.072	-0.072	0.000	0.000	0.000
191	A	210	ARG	1	0.911	0.965	14.487	-0.153	-0.153	0.000	0.000	0.000
192	A	211	THR	0	0.033	0.003	16.167	-0.008	-0.008	0.000	0.000	0.000
193	A	212	THR	0	-0.014	0.015	18.435	-0.014	-0.014	0.000	0.000	0.000
194	A	213	TYR	0	-0.043	-0.078	20.442	0.004	0.004	0.000	0.000	0.000
195	A	214	THR	0	-0.005	0.016	23.769	0.001	0.001	0.000	0.000	0.000
196	A	215	ASP	-1	-0.773	-0.883	25.812	-0.047	-0.047	0.000	0.000	0.000
197	A	216	PHE	0	0.012	-0.016	27.132	0.005	0.005	0.000	0.000	0.000
198	A	217	HIS	0	-0.056	-0.025	30.011	0.004	0.004	0.000	0.000	0.000
199	A	218	ALA	0	-0.049	-0.022	30.730	0.004	0.004	0.000	0.000	0.000
200	A	219	ASN	0	-0.021	-0.009	29.320	0.009	0.009	0.000	0.000	0.000
201	A	220	THR	0	-0.057	-0.039	25.679	-0.002	-0.002	0.000	0.000	0.000
202	A	221	ARG	1	0.941	1.000	20.537	0.084	0.084	0.000	0.000	0.000
203	A	222	ASP	-1	-0.900	-0.969	19.515	0.000	0.000	0.000	0.000	0.000
204	A	223	LEU	0	-0.083	-0.054	15.170	-0.011	-0.011	0.000	0.000	0.000
205	A	224	PRO	0	0.005	0.020	15.445	0.017	0.017	0.000	0.000	0.000
206	A	225	ASP	-1	-0.789	-0.891	9.584	-0.033	-0.033	0.000	0.000	0.000
207	A	226	GLY	0	-0.010	-0.022	10.207	-0.040	-0.040	0.000	0.000	0.000
208	A	227	GLU	-1	-1.015	-1.020	8.356	-0.812	-0.812	0.000	0.000	0.000
209	A	228	GLY	0	-0.024	0.003	10.372	0.038	0.038	0.000	0.000	0.000
210	A	229	VAL	0	-0.056	-0.011	13.807	0.032	0.032	0.000	0.000	0.000
211	A	230	PHE	0	-0.070	-0.028	13.351	0.027	0.027	0.000	0.000	0.000
212	A	231	GLU	-1	-0.807	-0.868	14.100	-0.259	-0.259	0.000	0.000	0.000
213	A	232	SER	0	-0.030	-0.037	12.158	0.001	0.001	0.000	0.000	0.000
214	A	233	VAL	0	0.031	0.015	14.032	0.047	0.047	0.000	0.000	0.000
215	A	234	ASP	-1	-0.958	-0.981	11.320	-0.481	-0.481	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)