FMO DATABASE

FMODB ID: 1N83Z

Calculation Name: 3JSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JSY

Chain ID: A

ChEMBL ID:

UniProt ID: P54049

Base Structure: X-ray

Registration Date: 2023-09-23

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2200485.517223
FMO2-HF: Nuclear repulsion	2119356.93203
FMO2-HF: Total energy	-81128.585194
FMO2-MP2: Total energy	-81366.181636

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-15.836	-15.945	22.443	-9.06	-13.269	0.02

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.037

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	11	PRO	0	0.126	0.037	3.442	-1.722	1.214	0.016	-1.541	-1.411	0.006
4	A	12	TRP	0	0.046	0.019	6.097	0.973	0.973	0.000	0.000	0.000	0.000
5	A	13	LYS	1	0.931	0.978	2.123	-4.578	-3.503	3.539	-1.197	-3.417	-0.002
6	A	14	ILE	0	0.018	0.017	3.023	0.397	1.381	0.109	-0.212	-0.881	-0.001
7	A	15	GLU	-1	-0.793	-0.881	5.130	0.172	0.240	-0.001	-0.004	-0.062	0.000
8	A	16	GLU	-1	-0.851	-0.901	7.348	1.481	1.481	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.027	0.003	4.292	-0.501	-0.208	0.010	-0.068	-0.234	0.000
10	A	18	LYS	1	0.835	0.907	7.551	-0.701	-0.701	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.075	-0.041	10.540	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.031	-0.016	8.091	-0.154	-0.154	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.806	0.875	9.180	-1.377	-1.377	0.000	0.000	0.000	0.000
14	A	22	GLY	0	-0.007	0.006	12.520	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.063	-0.033	15.143	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.010	0.007	11.602	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.860	0.917	14.475	-0.554	-0.554	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.108	-0.047	18.088	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.765	0.863	20.565	-0.236	-0.236	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.041	0.036	21.429	0.019	0.019	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.009	0.021	22.767	0.004	0.004	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.026	-0.017	16.059	0.024	0.024	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.027	0.007	19.013	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.034	-0.008	13.508	0.050	0.050	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.017	0.002	16.943	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.775	-0.901	17.382	0.295	0.295	0.000	0.000	0.000	0.000
27	A	35	MET	0	-0.075	-0.044	17.986	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.006	-0.012	19.610	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.865	-0.911	21.141	0.155	0.155	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.007	0.003	24.166	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	39	PRO	0	-0.003	0.003	26.229	0.006	0.006	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.035	0.008	28.414	0.002	0.002	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.018	0.003	29.389	0.004	0.004	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.073	0.021	30.240	0.003	0.003	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.003	0.011	23.649	0.004	0.004	0.000	0.000	0.000	0.000
36	A	44	GLN	0	-0.073	-0.051	28.041	0.010	0.010	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.788	-0.869	30.393	0.115	0.115	0.000	0.000	0.000	0.000
38	A	46	ILE	0	0.002	0.003	26.321	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.931	0.965	25.726	-0.182	-0.182	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.796	-0.891	28.727	0.127	0.127	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.843	0.941	31.281	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.024	0.005	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.801	0.903	28.104	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.855	-0.912	28.059	0.150	0.150	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.828	0.905	28.789	-0.140	-0.140	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.003	0.023	23.550	0.006	0.006	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.912	0.973	20.850	-0.308	-0.308	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.024	0.017	18.659	0.013	0.013	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.897	0.947	13.721	-0.547	-0.547	0.000	0.000	0.000	0.000
50	A	58	MET	0	0.034	0.023	14.615	0.010	0.010	0.000	0.000	0.000	0.000
51	A	59	SER	0	0.002	-0.044	9.228	0.132	0.132	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.976	0.993	7.317	-1.131	-1.131	0.000	0.000	0.000	0.000
53	A	61	ASN	0	0.097	0.036	7.863	0.184	0.184	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.009	-0.010	2.841	-0.249	0.134	0.174	-0.085	-0.471	0.000
55	A	63	LEU	0	-0.062	-0.027	3.307	-1.254	-0.166	0.258	-0.409	-0.937	-0.002
56	A	64	ILE	0	0.045	0.028	4.798	0.049	0.095	-0.001	-0.003	-0.041	0.000
57	A	65	ILE	0	0.020	0.011	6.023	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.791	0.846	2.241	-8.856	-15.861	18.340	-5.539	-5.796	0.019
59	A	67	ALA	0	0.015	0.002	5.101	0.093	0.116	-0.001	-0.002	-0.019	0.000
60	A	68	LEU	0	0.033	0.015	8.007	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.953	0.972	7.769	-0.384	-0.384	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.744	-0.842	6.929	2.592	2.592	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.000	0.000	10.209	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	72	ALA	0	-0.013	-0.003	12.789	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.949	-0.965	12.324	0.333	0.333	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.811	-0.887	12.276	0.682	0.682	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.043	-0.015	16.014	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.045	-0.010	18.333	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	77	ASN	0	0.020	0.024	18.383	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.090	0.027	16.862	0.031	0.031	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.860	0.923	16.801	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.028	0.022	14.739	0.009	0.009	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.009	-0.007	12.761	0.033	0.033	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.858	-0.915	13.189	0.197	0.197	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.032	0.015	14.376	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	84	ALA	0	-0.037	-0.025	10.047	0.006	0.006	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.072	-0.042	11.839	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.016	0.014	14.363	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.067	-0.020	10.101	0.014	0.014	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.833	-0.898	13.411	0.193	0.193	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.811	0.881	15.110	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.025	0.029	14.699	0.043	0.043	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.025	-0.005	12.560	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.028	-0.016	13.807	0.062	0.062	0.000	0.000	0.000	0.000
85	A	93	ILE	0	0.005	0.003	10.911	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.009	0.006	15.304	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.030	-0.011	17.820	0.002	0.002	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.008	-0.033	20.568	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.746	-0.866	24.311	0.195	0.195	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.094	-0.010	27.301	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.053	0.014	27.239	0.014	0.014	0.000	0.000	0.000	0.000
92	A	100	PRO	0	0.062	0.011	25.319	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.056	0.041	27.049	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.970	0.989	30.296	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.014	-0.016	23.270	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	TYR	0	0.042	0.001	26.627	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.793	0.896	28.351	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.065	-0.026	28.336	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.070	-0.044	24.148	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.834	-0.920	26.280	0.165	0.165	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.903	-0.948	29.866	0.105	0.105	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.095	-0.036	32.440	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.866	0.940	29.002	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.020	-0.049	31.294	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.021	-0.003	32.732	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.015	0.002	32.330	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.007	0.012	34.100	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	VAL	0	-0.016	-0.003	34.091	0.006	0.006	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.859	0.906	27.153	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.003	-0.016	34.073	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.034	-0.018	33.904	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.010	0.021	30.681	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.016	0.003	32.007	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.021	0.015	33.157	0.006	0.006	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.022	0.015	32.179	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	CYS	0	-0.026	-0.035	34.140	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.797	-0.893	37.671	0.067	0.067	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.010	0.002	37.490	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.912	0.956	41.762	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.029	-0.011	44.879	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.903	-0.959	47.524	0.060	0.060	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.857	0.932	50.288	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.034	0.014	53.819	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.054	-0.036	54.484	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	THR	0	0.032	-0.008	51.322	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.002	0.008	52.012	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	MET	0	-0.023	-0.005	49.789	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.027	0.003	54.299	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	PRO	0	0.006	0.007	56.256	0.001	0.001	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.055	0.018	56.213	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.024	0.002	52.928	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.050	0.025	47.884	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.019	0.017	52.191	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.000	-0.006	54.403	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.870	-0.942	48.154	0.050	0.050	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.039	0.039	49.298	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.956	0.984	50.774	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.066	-0.034	49.962	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.020	-0.009	45.856	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.044	0.032	47.875	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.024	0.019	46.892	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.047	-0.016	51.352	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.060	0.027	54.244	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.067	-0.052	56.341	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	ILE	0	0.008	0.012	58.850	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.838	-0.913	60.149	0.037	0.037	0.000	0.000	0.000	0.000
147	A	155	LYS	1	0.895	0.929	61.234	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.007	0.003	62.541	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.910	0.967	57.240	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.002	0.009	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	ALA	0	-0.001	0.021	55.456	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.044	0.019	49.986	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.920	0.961	54.439	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.881	-0.963	54.611	0.042	0.042	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.790	-0.891	51.055	0.051	0.051	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.796	0.901	49.881	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	165	VAL	0	0.018	0.022	44.504	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.037	-0.034	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.014	-0.008	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.865	0.928	41.960	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	169	LYS	1	0.906	0.948	34.449	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.032	-0.019	35.637	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.813	-0.887	36.724	0.059	0.059	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.013	-0.006	35.402	0.004	0.004	0.000	0.000	0.000	0.000
165	A	173	VAL	0	0.022	0.020	36.696	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.013	0.009	37.771	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.101	0.019	37.450	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.899	0.960	39.411	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.033	0.019	42.058	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.009	0.005	37.837	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.007	0.006	39.929	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.026	-0.017	41.607	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.002	-0.010	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.813	-0.915	38.143	0.087	0.087	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.810	0.915	41.133	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.060	-0.027	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.006	0.002	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.027	-0.010	41.367	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.822	0.903	37.210	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.008	0.011	37.522	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.009	0.010	31.648	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.912	0.957	32.382	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.001	-0.003	28.063	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.026	-0.017	26.915	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.050	-0.008	21.353	0.008	0.008	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.013	0.017	22.668	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	195	ILE	0	0.012	0.013	21.500	0.024	0.024	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.049	-0.018	16.749	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.017	-0.002	18.450	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.026	-0.015	19.750	0.025	0.025	0.000	0.000	0.000	0.000
191	A	199	TYR	0	-0.039	-0.019	19.085	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.776	-0.913	21.058	0.167	0.167	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.895	-0.933	23.961	0.152	0.152	0.000	0.000	0.000	0.000
194	A	202	GLY	0	-0.018	-0.017	22.636	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.011	-0.002	23.665	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.060	-0.034	18.760	0.017	0.017	0.000	0.000	0.000	0.000
197	A	205	TYR	0	-0.014	-0.010	22.461	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.034	0.004	22.893	0.013	0.013	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.049	0.004	23.198	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.893	-0.942	26.251	0.118	0.118	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.005	0.009	27.882	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.038	-0.016	25.153	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.831	0.908	29.608	-0.126	-0.126	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.060	-0.025	32.046	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.886	-0.935	32.838	0.104	0.104	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.914	-0.932	33.591	0.089	0.089	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.890	-0.957	34.521	0.099	0.099	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.858	0.934	29.700	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.031	0.000	34.192	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.048	-0.030	36.396	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.006	0.014	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.916	-0.956	33.648	0.127	0.127	0.000	0.000	0.000	0.000
213	A	221	ILE	0	-0.006	0.008	31.997	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)