FMO DATABASE

FMODB ID: G6YK1

Calculation Name: 4U4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4H

Chain ID: A

ChEMBL ID:

UniProt ID: P10205

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2219039.835959
FMO2-HF: Nuclear repulsion	2140096.165904
FMO2-HF: Total energy	-78943.670055
FMO2-MP2: Total energy	-79171.390693

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:-10:MET)

Summations of interaction energy for fragment #1(A:-10:MET)

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.
-1.292	1.114	-0.013	-1.253	-1.14	0.004

Interaction energy analysis for fragmet #1(A:-10:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.000

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	-8	SER	0	-0.027	-0.021	3.874	-0.244	2.162	-0.013	-1.253	-1.140	0.004
4	A	-7	HIS	0	0.033	0.009	6.473	-0.336	-0.336	0.000	0.000	0.000	0.000
5	A	-6	PRO	0	0.055	0.021	8.793	0.112	0.112	0.000	0.000	0.000	0.000
6	A	-5	GLN	0	-0.042	-0.006	11.940	0.050	0.050	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	-0.032	-0.025	11.596	0.079	0.079	0.000	0.000	0.000	0.000
8	A	-3	GLU	-1	-0.890	-0.899	10.299	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	-2	LYS	1	0.773	0.867	14.346	0.175	0.175	0.000	0.000	0.000	0.000
10	A	-1	GLY	0	0.038	0.027	17.575	0.035	0.035	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.004	-0.010	19.056	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.053	-0.022	21.103	0.000	0.000	0.000	0.000	0.000	0.000
13	A	2	GLU	-1	-0.788	-0.887	20.113	0.142	0.142	0.000	0.000	0.000	0.000
14	A	3	LEU	0	-0.012	0.003	24.460	0.001	0.001	0.000	0.000	0.000	0.000
15	A	4	SER	0	-0.013	0.001	27.231	0.004	0.004	0.000	0.000	0.000	0.000
16	A	5	TYR	0	-0.035	-0.031	26.890	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	6	ALA	0	-0.041	-0.019	29.941	0.008	0.008	0.000	0.000	0.000	0.000
18	A	7	THR	0	-0.018	-0.008	32.232	0.002	0.002	0.000	0.000	0.000	0.000
19	A	8	THR	0	-0.014	-0.020	31.201	0.001	0.001	0.000	0.000	0.000	0.000
20	A	9	MET	0	-0.036	0.008	33.640	0.002	0.002	0.000	0.000	0.000	0.000
21	A	10	HIS	0	0.052	0.022	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	11	TYR	0	-0.058	-0.046	37.811	0.000	0.000	0.000	0.000	0.000	0.000
23	A	12	ARG	1	0.855	0.929	40.072	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.870	-0.926	39.019	0.011	0.011	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.009	0.016	35.477	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	15	VAL	0	-0.026	-0.012	31.378	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	PHE	0	0.016	-0.004	33.519	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	17	TYR	0	-0.010	-0.014	28.667	0.004	0.004	0.000	0.000	0.000	0.000
29	A	18	VAL	0	-0.006	-0.002	32.649	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	19	THR	0	0.030	-0.010	33.489	0.007	0.007	0.000	0.000	0.000	0.000
31	A	20	THR	0	0.051	0.003	33.527	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	21	ASP	-1	-0.858	-0.935	35.776	0.045	0.045	0.000	0.000	0.000	0.000
33	A	22	ARG	1	0.789	0.902	38.120	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	23	ASN	0	0.009	0.005	39.300	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	24	ARG	1	0.861	0.917	35.369	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.011	0.019	35.761	0.006	0.006	0.000	0.000	0.000	0.000
37	A	26	TYR	0	0.010	0.004	31.530	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	27	PHE	0	0.037	0.010	32.467	0.004	0.004	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.011	0.015	27.770	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	29	CYS	0	-0.017	-0.012	30.603	0.001	0.001	0.000	0.000	0.000	0.000
41	A	30	GLY	0	0.091	0.042	30.586	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	31	GLY	0	-0.005	-0.002	26.718	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	32	CYS	0	-0.157	-0.070	26.954	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	33	VAL	0	0.021	0.001	27.721	0.006	0.006	0.000	0.000	0.000	0.000
45	A	34	TYR	0	0.040	0.000	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	35	SER	0	-0.016	-0.022	33.818	0.008	0.008	0.000	0.000	0.000	0.000
47	A	36	VAL	0	0.003	0.007	35.774	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	37	GLY	0	0.022	0.006	39.052	0.004	0.004	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.821	0.896	41.204	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	39	PRO	0	-0.003	0.010	43.966	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	40	CYS	0	-0.012	-0.018	47.439	0.002	0.002	0.000	0.000	0.000	0.000
52	A	41	ALA	0	0.012	-0.006	50.015	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	42	SER	0	-0.035	-0.021	52.803	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	43	GLN	0	0.008	0.023	51.261	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	44	PRO	0	0.013	-0.008	47.535	0.002	0.002	0.000	0.000	0.000	0.000
56	A	45	GLY	0	0.026	0.029	44.633	0.001	0.001	0.000	0.000	0.000	0.000
57	A	46	GLU	-1	-0.885	-0.927	40.273	0.017	0.017	0.000	0.000	0.000	0.000
58	A	47	ILE	0	0.001	0.011	40.093	0.002	0.002	0.000	0.000	0.000	0.000
59	A	48	ALA	0	-0.012	-0.005	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	49	LYS	1	0.798	0.899	33.768	0.028	0.028	0.000	0.000	0.000	0.000
61	A	50	PHE	0	0.012	-0.004	29.109	0.000	0.000	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.034	0.014	26.859	0.001	0.001	0.000	0.000	0.000	0.000
63	A	52	LEU	0	0.003	0.009	22.671	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	53	VAL	0	-0.042	-0.017	26.999	0.006	0.006	0.000	0.000	0.000	0.000
65	A	54	VAL	0	0.010	0.003	28.470	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	55	ARG	1	0.801	0.858	30.144	0.073	0.073	0.000	0.000	0.000	0.000
67	A	56	GLY	0	-0.009	-0.013	31.399	0.005	0.005	0.000	0.000	0.000	0.000
68	A	57	THR	0	-0.001	-0.020	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	58	GLY	0	-0.006	0.000	30.534	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	59	PRO	0	-0.026	-0.016	30.232	0.006	0.006	0.000	0.000	0.000	0.000
71	A	60	ASP	-1	-0.901	-0.942	32.246	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	61	ASP	-1	-0.808	-0.864	34.571	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	62	ARG	1	0.861	0.903	34.480	0.072	0.072	0.000	0.000	0.000	0.000
74	A	63	VAL	0	0.003	0.005	34.426	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	0.028	0.025	30.780	0.003	0.003	0.000	0.000	0.000	0.000
76	A	65	ALA	0	0.018	0.010	34.079	0.004	0.004	0.000	0.000	0.000	0.000
77	A	66	ASN	0	-0.035	-0.037	35.752	0.008	0.008	0.000	0.000	0.000	0.000
78	A	67	TYR	0	-0.016	-0.019	35.265	0.004	0.004	0.000	0.000	0.000	0.000
79	A	68	VAL	0	0.084	0.043	33.849	0.004	0.004	0.000	0.000	0.000	0.000
80	A	69	ARG	1	0.863	0.910	37.198	0.056	0.056	0.000	0.000	0.000	0.000
81	A	70	SER	0	-0.067	-0.027	40.467	0.004	0.004	0.000	0.000	0.000	0.000
82	A	71	GLU	-1	-0.804	-0.870	38.194	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	72	LEU	0	0.006	0.005	38.032	0.003	0.003	0.000	0.000	0.000	0.000
84	A	73	ARG	1	0.836	0.899	41.505	0.049	0.049	0.000	0.000	0.000	0.000
85	A	74	GLN	0	-0.057	-0.039	42.755	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.779	0.872	37.810	0.061	0.061	0.000	0.000	0.000	0.000
87	A	76	GLY	0	-0.001	0.014	44.229	0.002	0.002	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.079	-0.035	41.078	0.002	0.002	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.868	-0.944	39.855	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.808	-0.862	33.663	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.008	0.009	33.629	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.034	0.006	30.843	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.038	0.015	25.448	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.714	-0.824	30.152	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	92	SER	0	-0.040	-0.031	32.946	0.002	0.002	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.003	-0.001	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	94	CYS	0	-0.053	0.006	31.279	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.016	0.008	33.247	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.034	-0.010	34.699	0.001	0.001	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.081	-0.055	31.690	0.001	0.001	0.000	0.000	0.000	0.000
101	A	98	PRO	0	0.021	0.002	35.256	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.074	-0.030	33.661	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.050	-0.016	34.457	0.004	0.004	0.000	0.000	0.000	0.000
104	A	101	SER	0	-0.097	-0.056	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	102	SER	0	-0.051	-0.042	39.755	0.002	0.002	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.781	-0.900	37.221	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.009	-0.015	36.973	0.002	0.002	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.783	-0.857	37.518	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.007	0.004	32.570	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.035	0.011	32.795	0.001	0.001	0.000	0.000	0.000	0.000
111	A	108	ASN	0	-0.067	-0.046	31.288	0.002	0.002	0.000	0.000	0.000	0.000
112	A	109	THR	0	0.000	0.019	28.421	0.003	0.003	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.054	-0.041	23.946	0.007	0.007	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.849	-0.899	22.645	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	112	VAL	0	0.017	-0.012	25.466	0.007	0.007	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.829	-0.895	26.462	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.026	-0.016	27.877	0.009	0.009	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.017	0.008	29.203	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.812	-0.869	31.778	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.794	-0.940	30.867	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	118	CYS	0	-0.060	0.000	31.129	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	119	LEU	0	0.009	-0.009	30.312	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.018	0.012	27.326	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.880	-0.948	26.958	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.018	-0.027	28.110	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	123	CYS	0	-0.088	-0.032	25.196	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.016	0.002	22.692	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	125	SER	0	-0.059	-0.028	23.669	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	126	LEU	0	-0.006	-0.004	22.330	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.924	0.987	26.456	0.163	0.163	0.000	0.000	0.000	0.000
131	A	128	THR	0	-0.041	-0.028	25.345	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	129	SER	0	0.029	0.043	27.516	0.008	0.008	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.034	-0.015	27.633	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.069	0.016	28.025	0.011	0.011	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.064	-0.029	23.225	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.015	0.020	21.692	0.017	0.017	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.021	-0.012	22.193	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.019	-0.022	19.555	0.015	0.015	0.000	0.000	0.000	0.000
139	A	136	GLY	0	0.013	-0.003	19.865	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.048	-0.010	21.572	0.012	0.012	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.864	0.901	14.424	-0.149	-0.149	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.030	0.016	21.276	0.009	0.009	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.713	0.830	17.727	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.019	0.004	21.519	0.002	0.002	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.021	-0.015	21.483	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.818	-0.905	20.124	0.205	0.205	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.809	0.923	23.413	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	145	ILE	0	0.010	0.004	22.521	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.028	-0.008	23.868	0.003	0.003	0.000	0.000	0.000	0.000
150	A	147	GLU	-1	-0.752	-0.834	17.520	0.115	0.115	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.002	0.003	22.131	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	149	PHE	0	0.014	-0.001	15.714	0.004	0.004	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.818	-0.904	20.436	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	151	HIS	0	-0.040	-0.022	15.989	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	152	PRO	0	0.005	0.002	18.081	0.006	0.006	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.014	-0.001	15.654	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.013	-0.006	17.621	0.040	0.040	0.000	0.000	0.000	0.000
158	A	155	VAL	0	0.006	0.003	17.355	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	156	ASN	0	0.010	0.006	19.989	0.043	0.043	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.012	0.005	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.031	-0.013	24.942	0.017	0.017	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.057	-0.036	22.868	0.001	0.001	0.000	0.000	0.000	0.000
163	A	160	HIS	0	0.001	-0.005	18.802	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.020	-0.001	17.682	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.004	0.002	13.861	0.036	0.036	0.000	0.000	0.000	0.000
166	A	163	TYR	0	0.004	-0.002	16.804	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	164	THR	0	-0.013	-0.013	16.214	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.003	0.001	18.115	0.027	0.027	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.008	-0.009	21.164	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.013	-0.008	22.893	0.017	0.017	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.032	-0.011	24.813	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.010	0.015	26.714	0.016	0.016	0.000	0.000	0.000	0.000
173	A	170	PHE	0	0.012	0.005	24.207	0.015	0.015	0.000	0.000	0.000	0.000
174	A	171	ALA	0	0.004	0.001	25.588	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.006	0.010	22.815	0.004	0.004	0.000	0.000	0.000	0.000
176	A	173	ALA	0	-0.020	-0.007	26.885	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	GLN	0	0.013	-0.014	30.196	0.008	0.008	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.015	0.003	32.796	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	176	HIS	0	0.020	0.003	36.371	0.002	0.002	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.015	-0.012	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.022	-0.010	41.837	0.003	0.003	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.827	0.874	44.086	0.010	0.010	0.000	0.000	0.000	0.000
183	A	180	LEU	0	0.017	0.015	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.050	0.031	39.094	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.021	0.001	42.403	0.002	0.002	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.075	-0.050	41.463	0.003	0.003	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.049	0.014	37.894	0.002	0.002	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.799	-0.865	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	186	ALA	0	0.015	0.014	44.816	0.003	0.003	0.000	0.000	0.000	0.000
190	A	187	LEU	0	0.001	0.006	39.774	0.002	0.002	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.037	0.007	40.289	0.003	0.003	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.059	-0.031	42.899	0.002	0.002	0.000	0.000	0.000	0.000
193	A	190	GLY	0	0.063	0.041	46.693	0.000	0.000	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.041	0.003	39.301	0.002	0.002	0.000	0.000	0.000	0.000
195	A	192	PHE	0	-0.007	-0.040	40.172	0.003	0.003	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.909	-0.939	44.556	0.021	0.021	0.000	0.000	0.000	0.000
197	A	194	GLY	0	-0.038	-0.008	45.230	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.022	-0.009	39.989	0.004	0.004	0.000	0.000	0.000	0.000
199	A	196	PRO	0	0.002	0.011	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.049	0.017	43.664	0.001	0.001	0.000	0.000	0.000	0.000
201	A	198	PRO	0	-0.027	0.019	43.324	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:MET)