FMO DATABASE

FMODB ID: K9QR3

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	OptH
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	-2025990.542075
FMO2-HF: Nuclear repulsion	1946418.096225
FMO2-HF: Total energy	-79572.445849
FMO2-MP2: Total energy	-79804.149443

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.
-8.244	-0.631	5.539	-5.23	-7.92	-0.006

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 : 0.028 / 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	VAL	0	0.038	0.012	3.627	0.160	3.945	-0.023	-2.116	-1.645	0.007
4	A	4	VAL	0	0.005	0.009	6.376	-0.766	-0.766	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.043	-0.027	8.997	0.011	0.011	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.032	-0.011	12.447	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.811	-0.909	15.810	0.476	0.476	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.021	0.005	19.147	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.020	-0.024	20.039	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	0.029	22.821	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.009	0.007	25.609	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.003	-0.005	29.233	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.034	0.036	31.710	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.007	-0.006	34.487	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.024	35.092	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.935	-0.955	33.068	0.149	0.149	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.029	-0.024	30.364	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	0.022	25.980	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.023	-0.028	23.286	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.010	0.018	20.332	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.055	-0.012	18.728	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.024	13.042	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.984	0.988	13.067	-0.497	-0.497	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.069	0.027	6.994	0.027	0.027	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.010	0.011	6.922	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.053	-0.028	5.743	-0.239	-0.239	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.016	7.330	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.021	-0.002	11.066	0.113	0.113	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.038	-0.001	11.129	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.004	0.004	12.861	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.068	0.013	14.372	0.043	0.043	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.057	-0.014	13.056	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.053	0.037	7.990	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.076	-0.044	11.482	0.094	0.094	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.051	0.037	13.374	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.005	-0.012	14.294	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.000	0.000	15.316	0.127	0.127	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.023	0.017	14.493	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.029	0.015	18.169	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.891	-0.962	18.244	0.504	0.504	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.862	0.928	21.019	-0.256	-0.256	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.022	-0.033	23.736	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.871	-0.928	24.934	0.181	0.181	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.010	0.005	20.135	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	0.005	21.618	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.006	0.011	17.101	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.038	-0.024	21.111	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.011	0.008	20.156	0.041	0.041	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.003	-0.003	20.655	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.025	0.007	19.747	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.017	0.018	17.945	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.030	0.006	17.084	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.040	-0.023	16.839	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.047	-0.041	18.300	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.008	0.005	21.538	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.866	0.936	22.998	-0.143	-0.143	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.023	23.169	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.039	-0.028	25.014	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.007	0.014	28.217	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.036	0.020	25.653	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.014	0.002	29.085	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.056	0.004	30.058	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.791	0.912	30.079	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.025	0.015	25.522	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.034	-0.029	25.991	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.017	0.028	21.774	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.033	-0.029	21.224	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.017	0.005	16.030	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.030	0.020	19.547	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.020	-0.019	19.783	0.020	0.020	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.897	-0.950	15.559	0.186	0.186	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.856	0.923	14.928	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.022	0.023	15.483	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.015	-0.035	17.181	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.011	0.018	20.341	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.013	-0.015	22.170	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.011	0.012	25.049	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.002	-0.007	28.260	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.008	31.839	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.035	-0.006	30.877	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.006	-0.002	32.299	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.054	0.007	32.258	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.977	-0.989	31.865	0.158	0.158	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.789	-0.875	28.119	0.209	0.209	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.919	-0.946	27.260	0.241	0.241	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.045	-0.058	23.844	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.002	0.020	18.379	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.002	-0.003	19.304	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.012	0.020	12.889	0.049	0.049	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.010	0.011	10.464	0.265	0.265	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.010	-0.022	8.138	-0.340	-0.340	0.000	0.000	0.000	0.000
92	A	93	TRP	0	0.019	0.017	7.881	0.360	0.360	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.013	-0.022	3.374	-0.830	-0.242	0.020	-0.140	-0.468	-0.001
94	A	95	SER	0	-0.032	-0.024	4.670	-0.588	-0.373	-0.001	-0.008	-0.205	0.000
95	A	96	ASN	0	-0.022	-0.020	4.884	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.027	0.026	2.413	-2.964	-1.430	2.750	-1.728	-2.556	-0.021
97	A	98	PHE	0	0.019	0.007	6.360	0.431	0.431	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.027	0.004	2.396	-3.134	-1.643	2.793	-1.238	-3.046	0.009
99	A	100	PHE	0	-0.001	-0.014	5.884	-1.135	-1.135	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.015	0.015	8.691	0.431	0.431	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.029	-0.033	11.112	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.012	0.019	13.023	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.049	-0.018	16.197	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.932	0.955	19.570	-0.540	-0.540	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.020	0.013	22.604	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.012	-0.017	25.295	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.003	0.011	28.746	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.005	-0.003	31.664	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.003	-0.031	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.014	-0.014	38.335	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.013	0.020	38.894	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.928	0.981	40.525	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.029	-0.046	41.498	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.018	0.008	42.362	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.017	0.000	41.966	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.001	0.020	43.946	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.003	-0.006	44.707	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.044	-0.021	45.647	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.024	-0.014	46.229	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.029	0.026	46.404	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.025	-0.016	48.657	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.011	0.010	48.980	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.048	0.030	49.216	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.056	-0.004	50.897	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.916	-0.959	50.660	0.043	0.043	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.865	-0.915	45.677	0.066	0.066	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.000	0.012	49.502	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.962	-0.964	52.201	0.036	0.036	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.069	-0.049	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.059	-0.062	49.473	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.885	0.956	44.997	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.087	0.024	47.471	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.015	0.010	42.380	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.047	-0.002	45.595	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.023	0.009	42.337	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.041	-0.005	42.958	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.036	0.003	41.431	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.008	-0.006	39.413	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.045	-0.004	40.175	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.876	-0.951	41.606	0.098	0.098	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.032	0.041	35.862	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.004	-0.008	35.405	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.033	0.014	34.596	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.029	-0.016	33.889	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.038	-0.024	32.818	0.015	0.015	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.004	0.006	34.589	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.025	-0.008	35.812	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.046	-0.025	37.871	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.876	-0.923	39.634	0.122	0.122	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.023	-0.018	41.526	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.842	0.910	45.088	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.005	0.005	48.562	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.808	-0.917	51.189	0.055	0.055	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.007	0.007	52.744	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.041	-0.023	50.071	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.000	-0.001	45.929	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.015	0.003	44.767	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.021	0.001	40.254	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.035	-0.015	40.233	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.040	0.008	39.825	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.048	-0.017	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.895	-0.941	34.707	0.136	0.136	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.019	-0.009	35.069	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.012	0.024	32.505	0.007	0.007	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.009	-0.008	27.364	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.025	-0.021	30.696	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.037	0.035	30.985	0.016	0.016	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.863	0.952	31.521	-0.200	-0.200	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.024	0.010	33.201	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.061	-0.001	35.342	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.011	-0.011	36.355	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.006	-0.012	34.553	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.972	0.996	36.842	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.043	0.004	31.592	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.038	-0.013	35.788	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.014	-0.008	35.448	0.012	0.012	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.010	-0.013	36.440	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.032	0.023	37.183	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.016	0.004	36.748	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.035	0.042	40.669	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.002	-0.004	40.900	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.051	-0.015	43.540	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.039	-0.038	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.028	0.014	49.474	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.956	0.971	52.608	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.028	-0.018	50.618	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.100	0.040	51.541	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.888	-0.953	52.979	0.043	0.043	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.861	0.943	52.111	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.763	0.891	51.765	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.035	0.036	56.224	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.050	-0.035	54.802	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.000	0.010	49.698	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.009	-0.015	49.667	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.004	-0.021	43.818	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.042	0.019	40.745	0.006	0.006	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.008	-0.014	41.248	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.039	-0.029	38.595	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.898	-0.954	38.371	0.140	0.140	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.020	0.000	41.412	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	HIS	0	0.000	0.001	43.943	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.007	-0.008	45.071	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.027	0.000	46.132	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.865	-0.938	46.780	0.082	0.082	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.907	0.971	49.001	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.013	-0.004	49.945	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.029	0.004	50.421	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.043	0.023	54.174	0.000	0.000	0.000	0.000	0.000	0.000

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