FMO DATABASE

FMODB ID: 7MM3K

Calculation Name: 3GT0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GT0

Chain ID: A

ChEMBL ID:

UniProt ID: Q81C08

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2348808.220527
FMO2-HF: Nuclear repulsion	2263537.421824
FMO2-HF: Total energy	-85270.798704
FMO2-MP2: Total energy	-85509.519083

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-20.147	-9.253	14.509	-8.486	-16.918	-0.029

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

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 : 0.012

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	3	LYS	1	0.858	0.936	2.471	-9.313	-5.922	4.990	-3.106	-5.276	0.013
4	A	4	GLN	0	0.015	0.005	4.569	-1.975	-1.893	-0.001	-0.027	-0.054	0.000
5	A	5	ILE	0	-0.017	-0.025	3.039	0.130	0.701	0.080	-0.099	-0.551	0.000
6	A	6	GLY	0	0.033	0.018	7.051	-0.169	-0.169	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.016	-0.024	7.860	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.034	0.026	12.239	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.009	-0.010	15.757	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.052	-0.045	15.167	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.067	0.042	16.605	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.019	-0.029	17.397	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.032	0.016	14.651	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.066	0.037	12.948	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.012	0.009	12.446	-0.138	-0.138	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.034	0.001	14.024	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.010	9.157	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.006	0.007	8.943	-0.231	-0.231	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.013	0.008	9.938	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.006	0.002	10.356	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.024	0.012	4.743	-0.391	-0.220	0.001	-0.032	-0.141	0.000
22	A	22	ILE	0	0.002	0.010	7.213	-0.312	-0.312	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.052	-0.014	9.634	0.113	0.113	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.830	0.905	8.270	0.871	0.871	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.059	-0.023	5.485	0.434	0.434	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.009	0.006	2.570	-1.246	-0.297	1.246	-0.434	-1.761	-0.001
27	A	27	VAL	0	-0.020	-0.011	2.067	-10.998	-9.501	4.640	-2.722	-3.415	-0.030
28	A	28	SER	0	0.010	0.015	4.477	1.646	1.813	-0.001	-0.025	-0.141	0.000
29	A	29	SER	0	0.042	0.003	7.716	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.041	-0.027	9.940	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.027	-0.005	3.863	-0.069	0.409	0.000	-0.277	-0.200	0.001
32	A	32	ILE	0	-0.024	-0.003	7.509	0.239	0.239	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.011	0.009	9.870	0.090	0.090	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.058	-0.034	12.350	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.075	0.018	14.737	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.799	-0.899	17.526	-0.270	-0.270	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.021	20.294	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.050	-0.029	23.235	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.078	0.016	23.357	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.004	0.000	24.457	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.051	-0.034	20.201	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.027	0.028	18.877	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.891	20.265	0.247	0.247	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.001	-0.005	20.929	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.043	0.012	15.996	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.011	17.122	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.845	-0.903	19.146	-0.351	-0.351	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.848	0.940	16.715	0.586	0.586	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.021	-0.048	13.793	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.002	0.016	15.297	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.042	-0.010	12.149	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.020	0.005	14.377	0.084	0.084	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.025	-0.016	15.545	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.015	-0.039	17.797	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.014	-0.018	20.315	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.845	-0.910	21.710	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.005	0.001	18.981	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.007	-0.017	18.353	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.869	-0.920	18.074	-0.234	-0.234	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.051	-0.018	13.545	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.002	-0.010	13.858	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.883	0.961	15.122	0.103	0.103	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.005	-0.021	12.974	0.105	0.105	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.013	0.026	10.280	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.809	-0.898	6.622	1.150	1.150	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.034	-0.011	2.932	-0.399	0.251	0.218	-0.142	-0.726	0.000
67	A	67	LEU	0	-0.009	0.000	7.207	-0.331	-0.331	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.006	-0.001	6.754	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.007	0.007	10.823	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.030	-0.023	14.570	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.014	0.012	16.296	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.952	0.967	19.892	0.127	0.127	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.089	0.039	22.637	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.924	-0.974	23.582	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.033	-0.026	23.513	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.022	-0.009	17.509	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.027	0.012	22.339	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.008	-0.002	24.940	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.014	-0.004	19.160	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.037	-0.001	19.131	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.061	-0.040	21.240	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.693	-0.957	19.980	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.082	0.027	15.734	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	LYN	0	-0.068	0.057	19.124	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.958	-1.021	20.625	0.127	0.127	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.110	-0.045	19.090	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.033	0.010	15.371	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.871	0.926	10.382	-0.817	-0.817	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.030	-0.039	15.179	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.887	-0.923	11.212	0.992	0.992	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.024	0.022	10.580	0.241	0.241	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.027	-0.008	5.971	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.019	-0.001	9.446	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.016	0.007	7.556	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.002	0.013	10.984	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.022	0.008	12.337	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.036	-0.029	15.182	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.017	0.011	18.042	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.031	0.014	19.492	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.827	0.912	21.031	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.033	0.024	20.381	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.040	-0.001	17.277	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.903	-0.936	19.812	0.122	0.122	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.075	-0.025	22.968	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.004	-0.009	16.982	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.839	-0.917	19.353	0.252	0.252	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.067	-0.057	20.964	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.059	-0.014	21.866	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.086	0.027	15.862	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.072	-0.012	21.501	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.903	0.954	18.658	-0.270	-0.270	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.961	0.963	20.135	-0.343	-0.343	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.003	0.016	15.220	0.035	0.035	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.806	0.901	10.425	-1.370	-1.370	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.015	-0.002	13.191	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.003	-0.005	9.504	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.882	0.942	12.300	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.005	-0.016	10.489	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.060	-0.024	13.970	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.033	0.027	13.848	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.041	-0.004	15.860	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.052	0.008	18.024	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.017	0.009	19.544	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.078	0.051	14.530	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.090	-0.056	15.689	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.095	-0.046	17.926	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.041	-0.010	15.044	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.901	-0.952	15.975	-0.179	-0.179	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.033	-0.020	15.852	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.051	-0.012	16.326	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.041	-0.020	12.724	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.012	0.019	14.675	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.012	-0.019	9.492	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.012	-0.012	13.811	0.028	0.028	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.002	0.010	12.590	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.025	-0.011	14.337	0.032	0.032	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.891	-0.958	15.904	0.394	0.394	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.066	-0.024	16.009	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.079	-0.018	10.488	0.106	0.106	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.035	-0.043	11.408	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.912	-0.969	11.383	0.932	0.932	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.839	0.905	4.628	-4.893	-4.796	-0.001	-0.008	-0.087	0.000
143	A	143	ASP	-1	-0.767	-0.850	7.328	2.260	2.260	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.021	-0.001	6.559	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.821	-0.895	6.468	2.729	2.729	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.818	-0.901	2.679	6.942	8.179	0.883	-0.472	-1.649	-0.002
147	A	147	VAL	0	-0.014	-0.011	2.871	-4.029	-2.902	0.375	-0.692	-0.811	-0.009
148	A	148	LEU	0	0.002	-0.005	5.047	-0.414	-0.390	-0.001	-0.002	-0.021	0.000
149	A	149	ASN	0	-0.025	-0.013	3.288	-1.027	-0.638	0.021	-0.063	-0.347	0.000
150	A	150	ILE	0	-0.001	0.005	2.409	-0.804	-0.779	2.060	-0.380	-1.705	-0.001
151	A	151	PHE	0	-0.025	-0.021	4.988	0.187	0.226	-0.001	-0.005	-0.033	0.000
152	A	152	ASN	0	0.040	0.036	7.891	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.077	-0.036	7.029	0.062	0.062	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.036	-0.022	8.616	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.045	0.023	12.243	0.058	0.058	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.002	0.018	12.856	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.054	-0.063	10.240	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.869	-0.940	13.724	0.175	0.175	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.020	0.012	12.388	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.011	-0.006	15.987	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.003	-0.006	18.631	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.658	-0.855	19.784	0.103	0.103	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.926	0.966	21.660	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.009	-0.001	22.830	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.002	0.011	16.498	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.886	-0.933	22.197	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.002	-0.011	25.461	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.009	0.003	19.370	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.018	22.842	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.013	0.011	24.041	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.010	0.007	24.399	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.018	-0.002	21.688	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.020	0.000	24.249	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.041	-0.024	27.021	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.028	-0.012	25.986	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.022	0.015	26.400	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.026	0.015	28.960	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.000	-0.004	31.399	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.047	0.019	28.130	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.022	-0.019	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.014	0.003	33.354	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.024	0.003	32.224	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.026	-0.012	30.361	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.795	-0.874	35.015	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.002	0.014	37.949	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.043	-0.023	35.114	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.016	-0.009	37.387	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.807	-0.897	39.385	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.036	-0.011	42.690	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.045	0.021	41.280	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.057	-0.041	42.024	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.087	-0.035	44.588	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.926	-0.941	46.386	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.042	-0.020	47.604	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.053	-0.005	40.548	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.010	-0.008	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.871	0.916	39.537	0.073	0.073	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.011	-0.002	36.706	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.017	-0.013	36.089	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.038	0.015	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.028	-0.049	34.179	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.934	0.981	30.678	0.139	0.139	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.027	-0.026	32.435	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.034	0.028	34.000	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.035	0.011	29.567	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.017	-0.005	26.609	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.003	0.002	29.849	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.004	-0.002	29.163	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.014	-0.004	23.715	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.014	0.004	26.444	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.012	-0.020	28.311	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.016	0.000	25.969	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.893	0.943	19.145	0.087	0.087	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.003	-0.010	25.025	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.038	0.003	27.258	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.037	-0.013	19.656	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.885	-0.931	20.813	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.112	-0.067	24.253	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.012	-0.009	27.859	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.024	0.023	25.388	-0.007	-0.007	0.000	0.000	0.000	0.000

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