FMO DATABASE

FMODB ID: 6N4MZ

Calculation Name: 5X3X-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3X

Chain ID: M

ChEMBL ID:

UniProt ID: D5AUZ9

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1992252.266615
FMO2-HF: Nuclear repulsion	1919682.874468
FMO2-HF: Total energy	-72569.392146
FMO2-MP2: Total energy	-72782.099835

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(M:1:MET)

Summations of interaction energy for fragment #1(M: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.
-11.229	-17.07	28.077	-9.656	-12.577	0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.045

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	M	3	ILE	0	-0.022	-0.013	3.722	-2.183	-0.076	-0.010	-1.184	-0.913	0.006
4	M	4	MET	0	0.062	0.051	6.358	0.567	0.567	0.000	0.000	0.000	0.000
5	M	5	GLU	-1	-0.662	-0.829	7.644	-0.847	-0.847	0.000	0.000	0.000	0.000
6	M	6	GLY	0	-0.043	-0.017	11.318	0.060	0.060	0.000	0.000	0.000	0.000
7	M	7	TYR	0	-0.005	0.007	9.905	0.066	0.066	0.000	0.000	0.000	0.000
8	M	8	LEU	0	-0.005	0.003	11.313	0.045	0.045	0.000	0.000	0.000	0.000
9	M	9	PRO	0	0.032	0.035	13.989	0.044	0.044	0.000	0.000	0.000	0.000
10	M	10	VAL	0	0.061	0.002	17.764	-0.043	-0.043	0.000	0.000	0.000	0.000
11	M	11	THR	0	0.018	0.010	19.984	-0.022	-0.022	0.000	0.000	0.000	0.000
12	M	12	HIS	0	0.040	0.012	16.176	-0.007	-0.007	0.000	0.000	0.000	0.000
13	M	13	ALA	0	-0.018	0.012	15.789	-0.057	-0.057	0.000	0.000	0.000	0.000
14	M	14	ILE	0	0.034	0.009	16.834	-0.031	-0.031	0.000	0.000	0.000	0.000
15	M	15	GLY	0	0.021	0.018	19.697	0.012	0.012	0.000	0.000	0.000	0.000
16	M	16	TRP	0	0.017	0.002	14.605	-0.014	-0.014	0.000	0.000	0.000	0.000
17	M	17	SER	0	-0.009	-0.005	16.678	-0.034	-0.034	0.000	0.000	0.000	0.000
18	M	18	LEU	0	-0.045	-0.026	17.742	0.032	0.032	0.000	0.000	0.000	0.000
19	M	19	ALA	0	-0.013	0.001	17.456	0.035	0.035	0.000	0.000	0.000	0.000
20	M	20	ALA	0	0.010	-0.003	15.237	0.010	0.010	0.000	0.000	0.000	0.000
21	M	21	ALA	0	0.025	0.010	17.091	0.027	0.027	0.000	0.000	0.000	0.000
22	M	22	PRO	0	0.014	0.011	20.213	0.031	0.031	0.000	0.000	0.000	0.000
23	M	23	PHE	0	0.007	0.003	17.591	0.033	0.033	0.000	0.000	0.000	0.000
24	M	24	VAL	0	0.014	0.002	16.519	0.023	0.023	0.000	0.000	0.000	0.000
25	M	25	VAL	0	0.009	0.000	19.085	0.036	0.036	0.000	0.000	0.000	0.000
26	M	26	ALA	0	0.003	0.008	21.760	0.037	0.037	0.000	0.000	0.000	0.000
27	M	27	GLY	0	-0.008	-0.010	20.262	0.034	0.034	0.000	0.000	0.000	0.000
28	M	28	ALA	0	-0.008	0.004	21.347	0.025	0.025	0.000	0.000	0.000	0.000
29	M	29	LEU	0	-0.012	-0.019	22.917	0.035	0.035	0.000	0.000	0.000	0.000
30	M	30	LYS	1	0.901	0.958	22.359	0.320	0.320	0.000	0.000	0.000	0.000
31	M	31	ILE	0	0.050	0.026	20.172	0.026	0.026	0.000	0.000	0.000	0.000
32	M	32	ARG	1	0.953	0.973	24.704	0.286	0.286	0.000	0.000	0.000	0.000
33	M	33	LYS	1	0.940	0.980	27.867	0.223	0.223	0.000	0.000	0.000	0.000
34	M	34	ILE	0	0.042	0.016	25.023	0.011	0.011	0.000	0.000	0.000	0.000
35	M	35	VAL	0	-0.036	-0.013	26.472	0.013	0.013	0.000	0.000	0.000	0.000
36	M	36	ALA	0	-0.037	-0.015	29.229	0.012	0.012	0.000	0.000	0.000	0.000
37	M	37	GLU	-1	-0.960	-0.972	31.828	-0.160	-0.160	0.000	0.000	0.000	0.000
38	M	38	ARG	1	0.861	0.924	30.170	0.142	0.142	0.000	0.000	0.000	0.000
39	M	39	PRO	0	0.049	0.026	30.142	-0.013	-0.013	0.000	0.000	0.000	0.000
40	M	40	GLU	-1	-0.779	-0.909	29.679	-0.148	-0.148	0.000	0.000	0.000	0.000
41	M	41	ALA	0	-0.019	-0.021	26.109	-0.004	-0.004	0.000	0.000	0.000	0.000
42	M	42	ARG	1	0.908	0.961	25.006	0.165	0.165	0.000	0.000	0.000	0.000
43	M	43	MET	0	0.019	0.017	24.381	-0.021	-0.021	0.000	0.000	0.000	0.000
44	M	44	THR	0	0.004	0.002	23.685	-0.015	-0.015	0.000	0.000	0.000	0.000
45	M	45	LEU	0	0.019	0.009	20.625	-0.015	-0.015	0.000	0.000	0.000	0.000
46	M	46	ALA	0	-0.008	0.002	19.430	-0.039	-0.039	0.000	0.000	0.000	0.000
47	M	47	ALA	0	0.006	0.000	19.383	-0.012	-0.012	0.000	0.000	0.000	0.000
48	M	48	ALA	0	-0.004	0.003	17.632	0.001	0.001	0.000	0.000	0.000	0.000
49	M	49	GLY	0	0.023	0.006	14.885	-0.039	-0.039	0.000	0.000	0.000	0.000
50	M	50	ALA	0	0.005	0.001	14.179	-0.056	-0.056	0.000	0.000	0.000	0.000
51	M	51	PHE	0	-0.003	-0.003	15.044	0.017	0.017	0.000	0.000	0.000	0.000
52	M	52	ALA	0	-0.002	-0.002	11.169	0.030	0.030	0.000	0.000	0.000	0.000
53	M	53	PHE	0	0.021	0.014	10.102	-0.067	-0.067	0.000	0.000	0.000	0.000
54	M	54	VAL	0	0.031	0.024	10.647	0.036	0.036	0.000	0.000	0.000	0.000
55	M	55	LEU	0	0.006	0.004	9.133	0.109	0.109	0.000	0.000	0.000	0.000
56	M	56	SER	0	-0.078	-0.041	6.387	0.099	0.099	0.000	0.000	0.000	0.000
57	M	57	ALA	0	0.022	0.003	6.715	0.087	0.087	0.000	0.000	0.000	0.000
58	M	58	LEU	0	-0.069	-0.012	9.118	0.146	0.146	0.000	0.000	0.000	0.000
59	M	59	LYS	1	0.933	0.968	9.176	-0.288	-0.288	0.000	0.000	0.000	0.000
60	M	60	ILE	0	0.048	0.012	9.160	-0.202	-0.202	0.000	0.000	0.000	0.000
61	M	61	PRO	0	0.005	0.011	10.335	0.325	0.325	0.000	0.000	0.000	0.000
62	M	62	SER	0	-0.013	-0.015	9.442	0.084	0.084	0.000	0.000	0.000	0.000
63	M	63	VAL	0	0.025	0.015	11.215	-0.246	-0.246	0.000	0.000	0.000	0.000
64	M	64	THR	0	0.016	0.004	11.481	-0.101	-0.101	0.000	0.000	0.000	0.000
65	M	65	GLY	0	0.032	0.019	13.622	-0.007	-0.007	0.000	0.000	0.000	0.000
66	M	66	SER	0	-0.021	-0.008	8.147	-0.106	-0.106	0.000	0.000	0.000	0.000
67	M	67	CYS	0	-0.049	-0.032	8.929	-0.399	-0.399	0.000	0.000	0.000	0.000
68	M	68	SER	0	-0.009	0.016	5.660	0.386	0.462	-0.001	-0.013	-0.061	0.000
69	M	69	HIS	1	0.866	0.916	4.737	-2.330	-2.224	-0.001	-0.009	-0.095	0.000
70	M	70	PRO	0	0.027	0.025	4.759	0.813	0.994	-0.001	-0.009	-0.171	0.000
71	M	71	THR	0	-0.006	-0.011	2.461	-2.791	-2.625	2.850	-0.889	-2.127	-0.010
72	M	72	GLY	0	0.069	0.030	4.664	-0.259	-0.177	-0.001	-0.014	-0.067	0.000
73	M	73	THR	0	-0.046	0.008	5.578	0.005	0.005	0.000	0.000	0.000	0.000
74	M	74	GLY	0	0.032	-0.010	8.185	0.156	0.156	0.000	0.000	0.000	0.000
75	M	75	LEU	0	0.023	0.014	10.574	0.041	0.041	0.000	0.000	0.000	0.000
76	M	76	GLY	0	0.031	0.019	11.546	0.044	0.044	0.000	0.000	0.000	0.000
77	M	77	ALA	0	-0.007	0.008	12.496	0.049	0.049	0.000	0.000	0.000	0.000
78	M	78	VAL	0	-0.014	-0.022	14.282	0.046	0.046	0.000	0.000	0.000	0.000
79	M	79	VAL	0	-0.067	-0.019	15.937	0.040	0.040	0.000	0.000	0.000	0.000
80	M	80	PHE	0	-0.062	-0.041	15.268	0.023	0.023	0.000	0.000	0.000	0.000
81	M	81	GLY	0	0.039	0.027	16.759	-0.050	-0.050	0.000	0.000	0.000	0.000
82	M	82	PRO	0	0.030	-0.010	15.892	-0.006	-0.006	0.000	0.000	0.000	0.000
83	M	83	SER	0	-0.022	-0.010	16.727	-0.033	-0.033	0.000	0.000	0.000	0.000
84	M	84	VAL	0	-0.010	-0.005	18.015	-0.029	-0.029	0.000	0.000	0.000	0.000
85	M	85	MET	0	0.051	0.043	11.517	0.015	0.015	0.000	0.000	0.000	0.000
86	M	86	ALA	0	0.025	0.024	14.017	-0.089	-0.089	0.000	0.000	0.000	0.000
87	M	87	VAL	0	-0.008	-0.023	15.087	-0.050	-0.050	0.000	0.000	0.000	0.000
88	M	88	LEU	0	-0.015	-0.002	14.966	-0.011	-0.011	0.000	0.000	0.000	0.000
89	M	89	GLY	0	0.020	0.012	11.365	-0.037	-0.037	0.000	0.000	0.000	0.000
90	M	90	VAL	0	0.043	0.017	11.357	-0.139	-0.139	0.000	0.000	0.000	0.000
91	M	91	ILE	0	-0.036	-0.012	13.263	-0.024	-0.024	0.000	0.000	0.000	0.000
92	M	92	VAL	0	-0.008	-0.006	8.963	0.027	0.027	0.000	0.000	0.000	0.000
93	M	93	LEU	0	0.006	0.008	6.766	-0.022	-0.022	0.000	0.000	0.000	0.000
94	M	94	LEU	0	0.012	0.008	9.775	0.010	0.010	0.000	0.000	0.000	0.000
95	M	95	PHE	0	0.011	0.005	12.822	0.048	0.048	0.000	0.000	0.000	0.000
96	M	96	GLN	0	0.058	0.026	6.429	-0.234	-0.234	0.000	0.000	0.000	0.000
97	M	97	ALA	0	-0.037	-0.003	9.028	-0.002	-0.002	0.000	0.000	0.000	0.000
98	M	98	LEU	0	-0.049	-0.034	10.547	0.107	0.107	0.000	0.000	0.000	0.000
99	M	99	LEU	0	-0.067	-0.028	12.540	0.090	0.090	0.000	0.000	0.000	0.000
100	M	100	LEU	0	-0.049	-0.023	8.740	0.078	0.078	0.000	0.000	0.000	0.000
101	M	101	ALA	0	-0.018	0.014	9.968	0.083	0.083	0.000	0.000	0.000	0.000
102	M	102	HIS	0	-0.047	-0.037	2.148	-0.062	0.365	1.379	-0.430	-1.375	-0.001
103	M	103	GLY	0	-0.035	-0.027	5.855	-0.520	-0.520	0.000	0.000	0.000	0.000
104	M	104	GLY	0	0.040	0.020	7.503	-0.245	-0.245	0.000	0.000	0.000	0.000
105	M	105	LEU	0	-0.054	-0.051	10.430	-0.046	-0.046	0.000	0.000	0.000	0.000
106	M	106	THR	0	-0.073	-0.055	13.828	0.016	0.016	0.000	0.000	0.000	0.000
107	M	107	THR	0	-0.002	-0.023	9.300	0.119	0.119	0.000	0.000	0.000	0.000
108	M	108	LEU	0	-0.029	0.007	10.792	-0.220	-0.220	0.000	0.000	0.000	0.000
109	M	109	GLY	0	0.040	0.008	11.519	0.183	0.183	0.000	0.000	0.000	0.000
110	M	110	ALA	0	0.009	-0.002	10.805	0.059	0.059	0.000	0.000	0.000	0.000
111	M	111	ASN	0	0.044	0.021	6.794	-0.646	-0.646	0.000	0.000	0.000	0.000
112	M	112	ALA	0	-0.010	-0.006	8.619	-0.025	-0.025	0.000	0.000	0.000	0.000
113	M	113	PHE	0	-0.003	-0.004	11.147	0.090	0.090	0.000	0.000	0.000	0.000
114	M	114	SER	0	0.032	0.028	7.183	0.091	0.091	0.000	0.000	0.000	0.000
115	M	115	MET	0	0.051	0.015	2.637	-0.462	0.415	0.392	-0.211	-1.059	0.000
116	M	116	ALA	0	0.023	0.022	7.274	0.353	0.353	0.000	0.000	0.000	0.000
117	M	117	ILE	0	-0.079	-0.030	10.573	0.154	0.154	0.000	0.000	0.000	0.000
118	M	118	VAL	0	-0.027	-0.002	10.654	0.139	0.139	0.000	0.000	0.000	0.000
119	M	119	GLY	0	0.066	0.017	8.628	0.128	0.128	0.000	0.000	0.000	0.000
120	M	120	PRO	0	-0.048	-0.046	9.455	0.222	0.222	0.000	0.000	0.000	0.000
121	M	121	TRP	0	-0.051	-0.009	12.176	0.118	0.118	0.000	0.000	0.000	0.000
122	M	122	VAL	0	0.017	0.010	11.848	0.085	0.085	0.000	0.000	0.000	0.000
123	M	123	ALA	0	0.031	0.030	11.043	0.093	0.093	0.000	0.000	0.000	0.000
124	M	124	PHE	0	0.032	0.000	13.049	0.087	0.087	0.000	0.000	0.000	0.000
125	M	125	GLY	0	-0.029	-0.010	16.418	0.050	0.050	0.000	0.000	0.000	0.000
126	M	126	VAL	0	0.012	-0.006	14.982	0.038	0.038	0.000	0.000	0.000	0.000
127	M	127	TYR	0	0.000	-0.003	16.695	0.032	0.032	0.000	0.000	0.000	0.000
128	M	128	LYS	1	0.929	0.959	18.223	0.225	0.225	0.000	0.000	0.000	0.000
129	M	129	LEU	0	-0.074	-0.032	20.293	0.017	0.017	0.000	0.000	0.000	0.000
130	M	130	ALA	0	0.054	0.030	19.991	0.016	0.016	0.000	0.000	0.000	0.000
131	M	131	GLY	0	0.034	0.020	21.982	0.014	0.014	0.000	0.000	0.000	0.000
132	M	132	LYS	1	0.904	0.962	23.966	0.075	0.075	0.000	0.000	0.000	0.000
133	M	133	ALA	0	-0.057	-0.028	25.067	0.002	0.002	0.000	0.000	0.000	0.000
134	M	134	GLY	0	0.024	0.014	26.991	0.012	0.012	0.000	0.000	0.000	0.000
135	M	135	ALA	0	-0.042	-0.007	22.438	0.013	0.013	0.000	0.000	0.000	0.000
136	M	136	SER	0	0.034	0.013	24.304	-0.012	-0.012	0.000	0.000	0.000	0.000
137	M	137	MET	0	0.043	0.027	21.366	-0.005	-0.005	0.000	0.000	0.000	0.000
138	M	138	ALA	0	0.082	0.031	19.956	-0.007	-0.007	0.000	0.000	0.000	0.000
139	M	139	VAL	0	0.006	0.004	18.703	0.023	0.023	0.000	0.000	0.000	0.000
140	M	140	ALA	0	0.017	0.007	18.240	0.004	0.004	0.000	0.000	0.000	0.000
141	M	141	VAL	0	0.005	-0.008	15.278	-0.029	-0.029	0.000	0.000	0.000	0.000
142	M	142	PHE	0	-0.006	0.013	13.987	-0.026	-0.026	0.000	0.000	0.000	0.000
143	M	143	LEU	0	-0.011	-0.010	13.490	0.034	0.034	0.000	0.000	0.000	0.000
144	M	144	ALA	0	-0.024	-0.012	13.468	-0.036	-0.036	0.000	0.000	0.000	0.000
145	M	145	ALA	0	0.007	-0.009	9.891	-0.118	-0.118	0.000	0.000	0.000	0.000
146	M	146	PHE	0	0.020	0.028	8.533	-0.086	-0.086	0.000	0.000	0.000	0.000
147	M	147	LEU	0	-0.021	-0.026	9.499	0.032	0.032	0.000	0.000	0.000	0.000
148	M	148	GLY	0	0.001	0.000	9.444	-0.083	-0.083	0.000	0.000	0.000	0.000
149	M	149	ASP	-1	-0.829	-0.923	4.432	-1.116	-0.992	-0.001	-0.017	-0.106	0.000
150	M	150	LEU	0	-0.017	-0.001	5.892	-0.227	-0.227	0.000	0.000	0.000	0.000
151	M	151	ALA	0	0.033	0.024	8.088	-0.031	-0.031	0.000	0.000	0.000	0.000
152	M	152	THR	0	-0.052	-0.010	4.595	-0.541	-0.439	-0.001	-0.008	-0.093	0.000
153	M	153	TYR	0	0.010	-0.002	5.408	-0.361	-0.361	0.000	0.000	0.000	0.000
154	M	154	VAL	0	-0.003	0.013	6.347	0.028	0.028	0.000	0.000	0.000	0.000
155	M	155	THR	0	-0.043	-0.048	9.071	0.000	0.000	0.000	0.000	0.000	0.000
156	M	156	THR	0	0.002	-0.015	4.926	-0.011	-0.011	0.000	0.000	0.000	0.000
157	M	157	SER	0	-0.026	-0.029	7.909	0.067	0.067	0.000	0.000	0.000	0.000
158	M	158	LEU	0	-0.013	-0.002	9.391	0.157	0.157	0.000	0.000	0.000	0.000
159	M	159	GLN	0	-0.056	-0.023	9.946	-0.139	-0.139	0.000	0.000	0.000	0.000
160	M	160	LEU	0	0.011	0.005	6.928	0.092	0.092	0.000	0.000	0.000	0.000
161	M	161	ALA	0	0.011	0.016	11.471	0.122	0.122	0.000	0.000	0.000	0.000
162	M	162	LEU	0	-0.062	-0.037	14.319	0.065	0.065	0.000	0.000	0.000	0.000
163	M	163	ALA	0	-0.039	-0.026	13.960	0.053	0.053	0.000	0.000	0.000	0.000
164	M	164	TYR	0	-0.083	-0.045	12.781	0.088	0.088	0.000	0.000	0.000	0.000
165	M	165	PRO	0	0.017	0.012	16.398	0.037	0.037	0.000	0.000	0.000	0.000
166	M	166	ASP	-1	-0.839	-0.925	18.418	-0.077	-0.077	0.000	0.000	0.000	0.000
167	M	167	PRO	0	0.010	-0.004	19.814	0.002	0.002	0.000	0.000	0.000	0.000
168	M	168	ALA	0	-0.036	-0.010	23.247	0.006	0.006	0.000	0.000	0.000	0.000
169	M	169	SER	0	0.023	-0.009	21.751	0.011	0.011	0.000	0.000	0.000	0.000
170	M	170	GLY	0	0.036	0.054	22.258	0.003	0.003	0.000	0.000	0.000	0.000
171	M	171	PHE	0	0.004	-0.005	18.717	0.008	0.008	0.000	0.000	0.000	0.000
172	M	172	LEU	0	0.025	0.010	17.827	-0.014	-0.014	0.000	0.000	0.000	0.000
173	M	173	GLY	0	0.061	0.028	18.745	0.029	0.029	0.000	0.000	0.000	0.000
174	M	174	ALA	0	-0.018	-0.013	15.162	0.037	0.037	0.000	0.000	0.000	0.000
175	M	175	ALA	0	-0.002	-0.007	13.966	-0.010	-0.010	0.000	0.000	0.000	0.000
176	M	176	LEU	0	-0.005	0.005	13.699	0.049	0.049	0.000	0.000	0.000	0.000
177	M	177	LYS	1	0.863	0.949	14.413	0.131	0.131	0.000	0.000	0.000	0.000
178	M	178	PHE	0	0.018	0.000	9.448	0.068	0.068	0.000	0.000	0.000	0.000
179	M	179	GLY	0	0.042	0.024	9.356	0.131	0.131	0.000	0.000	0.000	0.000
180	M	180	SER	0	-0.027	-0.020	10.885	0.251	0.251	0.000	0.000	0.000	0.000
181	M	181	VAL	0	0.005	0.000	9.073	0.185	0.185	0.000	0.000	0.000	0.000
182	M	182	PHE	0	0.012	0.003	4.959	0.055	0.055	0.000	0.000	0.000	0.000
183	M	183	ALA	0	0.003	0.007	7.356	0.985	0.985	0.000	0.000	0.000	0.000
184	M	184	LEU	0	-0.033	-0.013	9.982	0.247	0.247	0.000	0.000	0.000	0.000
185	M	185	THR	0	-0.016	-0.015	5.663	0.274	0.274	0.000	0.000	0.000	0.000
186	M	186	GLN	0	-0.011	-0.029	2.128	-3.795	-11.971	18.304	-5.914	-4.214	0.030
187	M	187	ILE	0	0.029	0.027	6.227	-0.638	-0.609	-0.001	-0.003	-0.024	0.000
188	M	188	PRO	0	-0.009	-0.010	9.124	-0.284	-0.284	0.000	0.000	0.000	0.000
189	M	189	LEU	0	0.017	0.013	2.886	0.837	-1.105	5.169	-0.955	-2.272	-0.003
190	M	190	ALA	0	0.021	0.007	6.638	-0.710	-0.710	0.000	0.000	0.000	0.000
191	M	191	ILE	0	-0.027	-0.013	7.320	-0.411	-0.411	0.000	0.000	0.000	0.000
192	M	192	ALA	0	-0.002	0.006	9.585	-0.239	-0.239	0.000	0.000	0.000	0.000
193	M	193	GLU	-1	-0.808	-0.898	6.686	0.142	0.142	0.000	0.000	0.000	0.000
194	M	194	GLY	0	0.037	0.010	8.848	-0.290	-0.290	0.000	0.000	0.000	0.000
195	M	195	PHE	0	-0.033	-0.030	11.537	-0.103	-0.103	0.000	0.000	0.000	0.000
196	M	196	LEU	0	-0.011	-0.008	10.319	-0.105	-0.105	0.000	0.000	0.000	0.000
197	M	197	THR	0	-0.028	-0.037	10.474	-0.128	-0.128	0.000	0.000	0.000	0.000
198	M	198	VAL	0	0.001	0.007	13.316	-0.072	-0.072	0.000	0.000	0.000	0.000
199	M	199	ILE	0	0.036	0.026	16.534	-0.038	-0.038	0.000	0.000	0.000	0.000
200	M	200	VAL	0	-0.055	-0.024	14.686	-0.036	-0.036	0.000	0.000	0.000	0.000
201	M	201	VAL	0	0.014	-0.006	16.546	-0.034	-0.034	0.000	0.000	0.000	0.000
202	M	202	ASP	-1	-0.908	-0.938	19.060	0.129	0.129	0.000	0.000	0.000	0.000
203	M	203	ALA	0	-0.018	-0.008	20.900	-0.016	-0.016	0.000	0.000	0.000	0.000
204	M	204	LEU	0	-0.064	-0.043	18.752	-0.018	-0.018	0.000	0.000	0.000	0.000
205	M	205	ALA	0	-0.024	0.019	22.519	-0.014	-0.014	0.000	0.000	0.000	0.000
206	M	206	GLY	0	-0.025	-0.002	24.968	-0.003	-0.003	0.000	0.000	0.000	0.000
207	M	207	LYS	1	0.873	0.924	22.399	-0.016	-0.016	0.000	0.000	0.000	0.000

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