FMO DATABASE

FMODB ID: 52G9Z

Calculation Name: 1JN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JN6

Chain ID: A

ChEMBL ID:

UniProt ID: P01843

Base Structure: X-ray

Registration Date: 2023-06-26

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2026600.264669
FMO2-HF: Nuclear repulsion	1947025.657873
FMO2-HF: Total energy	-79574.606796
FMO2-MP2: Total energy	-79806.184211

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:GLN)

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

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.
-10.171	-6.206	6.884	-4.124	-6.726	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.003

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	VAL	0	0.027	0.022	3.720	0.103	2.723	-0.008	-1.454	-1.158	0.004
4	A	4	VAL	0	0.034	0.017	6.253	-0.704	-0.704	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.042	-0.032	8.699	0.134	0.134	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.051	-0.001	12.314	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.773	-0.848	15.868	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.020	0.015	19.045	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.006	-0.009	19.975	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.018	-0.007	22.833	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.017	-0.006	25.704	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.021	-0.013	29.352	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.051	0.026	31.642	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.001	-0.004	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.024	35.478	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.870	-0.932	33.223	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.060	-0.026	30.523	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.016	26.269	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.023	-0.036	23.225	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	0.017	20.081	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.074	-0.070	18.545	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.012	13.198	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.941	0.955	13.012	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.041	0.015	7.196	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.000	-0.005	6.995	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.034	-0.018	5.584	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.001	0.012	7.524	0.068	0.068	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.053	-0.025	11.243	0.077	0.077	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.044	-0.011	11.082	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.005	-0.007	12.879	0.036	0.036	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.046	0.010	14.099	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.005	0.011	12.164	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.044	0.034	8.070	0.037	0.037	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.049	-0.032	11.214	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	0.023	13.533	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.005	-0.005	14.302	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.018	-0.014	15.389	0.071	0.071	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.004	-0.004	14.878	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.030	0.032	18.696	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.879	-0.955	18.887	0.344	0.344	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.806	0.890	21.718	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.004	-0.020	24.118	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.889	-0.943	25.160	0.157	0.157	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.001	0.002	20.418	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.001	0.021	21.801	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.015	-0.009	17.384	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.043	-0.025	21.017	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.019	0.000	19.852	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.007	-0.009	20.618	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.024	-0.008	19.648	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.025	0.026	18.263	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.033	0.011	17.080	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.046	-0.021	17.368	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.011	-0.026	18.373	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.044	-0.007	21.196	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.896	0.932	23.012	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.022	0.027	22.816	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.013	-0.022	24.700	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.035	0.016	27.897	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.043	0.001	25.408	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.015	0.017	28.819	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.016	-0.025	30.291	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.767	0.861	30.339	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.037	0.036	25.629	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.022	-0.021	26.015	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.006	0.023	21.735	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.032	-0.025	20.944	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.016	0.007	16.618	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.018	0.010	19.627	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.002	0.001	20.185	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.847	-0.923	15.621	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.837	0.923	14.871	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.031	0.019	15.303	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.020	-0.032	16.930	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	0.005	20.069	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.017	0.008	22.032	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.002	0.005	25.128	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.021	0.002	28.265	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.010	31.687	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.016	0.000	30.691	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.000	-0.008	32.226	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.036	0.001	32.725	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.847	-0.898	32.716	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.786	-0.859	28.685	0.063	0.063	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.821	-0.894	27.783	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.047	-0.018	24.611	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.013	0.020	19.382	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.016	-0.030	20.023	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.005	0.022	13.798	0.029	0.029	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.021	0.000	10.907	0.155	0.155	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.016	-0.009	8.459	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.015	-0.002	8.173	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.019	-0.016	3.600	-0.467	-0.010	0.008	-0.096	-0.369	0.000
94	A	95	SER	0	-0.033	-0.008	4.748	-0.943	-0.733	-0.001	-0.007	-0.203	0.000
95	A	96	ASN	0	0.003	-0.001	3.635	-0.581	-0.398	-0.001	-0.021	-0.160	0.000
96	A	97	GLN	0	0.001	0.003	2.080	-5.997	-6.541	5.161	-1.900	-2.717	-0.023
97	A	98	PHE	0	0.014	0.000	6.042	0.140	0.140	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.012	0.008	2.366	-1.677	-0.638	1.725	-0.646	-2.119	-0.002
99	A	100	PHE	0	0.016	-0.004	6.659	-0.601	-0.601	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.031	0.025	9.244	0.331	0.331	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.034	-0.037	11.601	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.025	0.024	13.957	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.059	-0.027	16.963	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.885	0.935	18.805	-0.433	-0.433	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.006	0.011	23.093	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.014	0.010	25.738	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.009	-0.007	29.290	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.024	-0.001	32.250	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.032	-0.014	35.212	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.039	-0.025	38.624	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.017	0.020	39.438	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.856	0.934	41.450	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.044	-0.042	42.475	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.049	0.025	42.926	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.030	-0.006	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.006	0.009	44.235	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.008	0.010	45.316	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.036	-0.026	46.040	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.003	0.001	46.446	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.004	-0.002	46.402	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.003	-0.001	48.973	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.008	0.015	49.214	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.004	-0.026	49.741	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.007	-0.018	51.571	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.782	-0.875	50.811	0.065	0.065	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.815	-0.875	46.282	0.090	0.090	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.014	0.008	49.989	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.933	-0.945	52.941	0.060	0.060	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.092	-0.060	48.986	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.056	-0.040	50.126	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.899	0.958	44.554	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.035	0.004	47.627	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.038	-0.037	42.487	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.030	0.005	45.670	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.021	0.011	42.738	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.042	-0.003	43.194	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.015	0.020	41.761	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.003	-0.003	39.484	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.014	-0.020	40.524	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.752	-0.886	41.606	0.069	0.069	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.009	0.041	36.405	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.034	-0.001	35.440	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.070	0.030	35.482	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.019	-0.010	34.164	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.032	-0.025	33.513	0.013	0.013	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.013	-0.008	35.172	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.035	-0.005	36.265	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.023	-0.012	38.088	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.834	-0.895	39.958	0.111	0.111	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.012	-0.020	41.830	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.777	0.866	45.468	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.004	-0.016	49.011	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.780	-0.876	51.761	0.061	0.061	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.023	0.000	53.393	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.018	-0.006	50.755	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.006	-0.008	46.481	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.007	0.008	45.139	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.019	-0.021	40.022	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.042	0.021	40.499	0.009	0.009	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.023	0.009	40.261	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.048	-0.008	39.379	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.900	-0.941	34.492	0.176	0.176	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.011	-0.013	35.191	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.015	0.020	32.756	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.033	0.003	28.139	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.040	-0.026	31.529	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.026	0.031	31.735	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.820	0.906	31.798	-0.118	-0.118	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.022	-0.003	33.522	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.037	-0.001	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.034	-0.013	37.034	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.015	-0.007	35.946	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.856	0.950	37.749	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.037	-0.008	32.102	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.039	-0.014	36.341	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.016	0.012	35.948	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.014	-0.004	36.903	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.026	0.019	37.520	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.006	-0.019	37.503	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.010	0.007	41.325	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.007	0.002	40.988	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.053	-0.024	43.714	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.027	-0.026	47.054	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.072	0.043	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.959	0.972	53.041	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.084	-0.036	50.645	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.081	0.031	51.677	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.865	-0.937	53.071	0.060	0.060	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.793	0.912	52.721	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.821	0.908	52.566	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.031	0.008	56.925	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.054	-0.020	55.550	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.006	-0.003	49.731	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.028	-0.033	50.270	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.011	-0.032	44.857	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.037	0.004	41.405	0.006	0.006	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.025	0.022	41.942	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.013	-0.022	39.337	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.879	-0.947	38.901	0.085	0.085	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.003	0.004	41.634	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.032	-0.006	44.192	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.007	-0.009	45.328	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.012	0.003	46.578	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.797	-0.862	47.051	0.076	0.076	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.856	0.932	49.278	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.015	-0.008	50.267	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.049	-0.007	51.227	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.025	-0.007	54.702	0.001	0.001	0.000	0.000	0.000	0.000

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