FMO DATABASE

FMODB ID: 49GNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2025746.041076
FMO2-HF: Nuclear repulsion	1946172.423548
FMO2-HF: Total energy	-79573.617527
FMO2-MP2: Total energy	-79805.229123

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.
-8.233	-3.758	7.343	-4.723	-7.093	-0.018

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 : 0.009 / q_NPA : 0.005

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	0.010	3.703	-0.591	3.005	-0.022	-2.037	-1.537	0.007
4	A	4	VAL	0	0.011	0.010	6.461	-0.528	-0.528	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.042	-0.025	9.008	0.119	0.119	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.033	-0.018	12.485	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.805	-0.873	15.824	0.246	0.246	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.012	0.001	19.249	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.015	-0.018	20.073	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	0.025	22.575	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.001	0.002	25.614	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.011	-0.014	29.277	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.048	0.042	31.730	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.010	-0.007	34.562	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.023	35.270	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.904	-0.944	33.158	0.064	0.064	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.037	-0.025	30.354	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.012	26.024	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.014	-0.023	23.320	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.013	0.009	20.308	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.071	-0.049	18.879	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.022	-0.008	13.377	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.978	0.985	13.096	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.053	0.011	7.190	0.175	0.175	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.009	0.013	6.994	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.023	-0.007	5.785	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.003	0.002	7.389	0.077	0.077	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.040	-0.008	11.111	0.099	0.099	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.042	-0.005	11.077	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.007	-0.005	12.878	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.083	0.020	14.387	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.035	0.002	12.317	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.024	0.022	8.121	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.060	-0.035	11.494	0.056	0.056	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.049	0.034	13.396	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.012	-0.011	14.339	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.015	-0.007	15.657	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.020	0.008	14.931	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.038	0.018	18.684	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.892	-0.960	18.447	0.406	0.406	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.839	0.897	21.470	-0.164	-0.164	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.021	-0.032	24.117	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.878	-0.933	25.153	0.172	0.172	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.022	-0.004	20.215	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	0.007	21.755	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.004	0.014	17.325	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.031	-0.018	21.243	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	0.006	20.421	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	-0.001	21.134	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.028	0.001	19.532	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.024	0.025	18.115	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.039	0.007	17.130	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.052	-0.034	17.061	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.032	-0.033	18.317	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.023	0.000	21.304	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.869	0.931	23.145	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.015	0.024	23.288	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.023	-0.028	24.887	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.006	0.013	28.103	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.040	0.020	26.031	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.015	0.012	29.498	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.049	0.000	30.391	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.738	0.854	30.248	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.046	0.019	25.518	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.022	-0.010	26.033	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.003	0.015	21.799	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.029	-0.025	21.233	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.015	0.005	16.348	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.021	0.010	19.576	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.006	-0.003	19.809	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.852	-0.922	15.722	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.818	0.903	14.953	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.001	0.006	15.469	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.002	-0.027	17.207	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	0.015	20.368	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.018	-0.025	22.138	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.024	0.021	25.249	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.002	-0.004	28.257	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	0.003	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.038	-0.006	31.014	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.010	0.001	32.521	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.061	0.008	32.743	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.879	-0.919	32.390	0.096	0.096	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.784	-0.848	28.634	0.115	0.115	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.864	-0.899	27.786	0.163	0.163	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.047	-0.036	24.329	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.007	0.002	18.923	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.032	-0.033	19.834	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.017	0.028	13.571	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.010	0.005	10.876	0.168	0.168	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.003	-0.017	8.239	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	93	TRP	0	0.015	0.011	8.054	0.138	0.138	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.010	-0.020	3.354	-0.659	-0.231	0.016	-0.094	-0.350	0.000
94	A	95	SER	0	-0.034	-0.022	4.830	-0.440	-0.242	-0.001	-0.005	-0.192	0.000
95	A	96	ASN	0	-0.021	-0.015	4.218	-0.272	-0.148	-0.001	-0.005	-0.117	0.000
96	A	97	GLN	0	0.021	0.023	2.073	-4.715	-5.810	6.098	-1.997	-3.005	-0.023
97	A	98	PHE	0	0.017	0.006	6.452	0.259	0.259	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.025	0.002	2.404	-1.625	-0.401	1.253	-0.585	-1.892	-0.002
99	A	100	PHE	0	0.000	-0.013	6.442	-0.728	-0.728	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.025	0.025	9.226	0.318	0.318	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.028	-0.031	11.388	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.014	0.018	13.502	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.055	-0.020	16.710	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.956	0.969	19.851	-0.405	-0.405	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.011	0.011	23.081	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.015	-0.003	25.625	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.006	0.003	29.127	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.018	-0.010	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.016	-0.018	35.072	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.028	-0.022	38.461	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.016	0.020	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.912	0.977	41.004	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.027	-0.035	41.976	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.017	0.007	42.790	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.006	0.005	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.027	0.005	44.320	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.017	0.004	45.032	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.044	-0.025	45.929	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.010	0.003	46.476	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.009	0.013	46.503	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.009	-0.010	48.830	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.001	0.009	49.100	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.021	-0.002	49.408	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.019	-0.012	51.141	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.829	-0.908	50.771	0.059	0.059	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.826	-0.879	46.016	0.081	0.081	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.022	0.015	49.807	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.950	-0.962	52.410	0.053	0.053	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.092	-0.054	48.875	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.086	-0.071	49.740	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.900	0.964	44.663	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.047	0.019	47.523	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.022	-0.031	42.458	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.041	0.006	45.697	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.015	0.002	42.271	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.059	-0.017	43.168	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.035	-0.001	41.243	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.020	-0.010	39.431	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.028	-0.009	40.493	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.776	-0.895	41.942	0.079	0.079	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.013	0.044	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.033	0.007	35.188	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.055	0.022	35.028	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.031	-0.019	34.284	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.031	-0.023	33.217	0.013	0.013	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.012	0.002	34.977	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.026	-0.008	36.138	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.036	-0.018	38.326	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.851	-0.901	39.878	0.108	0.108	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.024	-0.022	41.602	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.797	0.864	45.299	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.004	0.005	48.765	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.790	-0.882	51.361	0.056	0.056	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.001	0.014	52.949	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.049	-0.024	50.261	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.000	-0.003	46.099	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.018	0.006	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.008	-0.009	40.094	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.001	-0.003	40.325	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.040	0.009	39.915	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.061	-0.027	38.875	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.906	-0.943	34.595	0.155	0.155	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.002	0.003	35.100	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.007	0.017	32.709	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.024	0.003	27.681	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.012	-0.016	30.919	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.006	0.021	31.332	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.805	0.911	31.825	-0.144	-0.144	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.009	-0.015	33.586	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.052	0.002	35.741	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.042	-0.026	36.751	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.021	-0.003	35.620	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.894	0.953	37.289	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.028	0.017	31.790	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.017	-0.004	36.135	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.003	0.008	35.767	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.018	-0.019	36.699	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.024	0.013	37.398	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.003	-0.005	37.123	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.034	0.038	40.819	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.003	0.003	40.811	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.043	-0.012	43.622	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.039	-0.036	47.045	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.032	0.016	49.506	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.961	0.972	52.657	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.022	-0.014	50.694	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.072	0.032	51.586	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.886	-0.951	53.074	0.052	0.052	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.858	0.937	52.804	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.773	0.900	52.123	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.045	0.016	56.349	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.037	-0.015	55.065	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.002	0.002	49.489	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.009	-0.021	49.903	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.011	-0.022	44.415	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.046	0.010	40.933	0.006	0.006	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.001	0.001	41.646	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.032	-0.034	38.893	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.886	-0.954	39.009	0.097	0.097	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.018	-0.001	41.834	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.030	-0.014	44.334	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.001	-0.005	45.451	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.014	0.004	46.564	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.853	-0.909	47.097	0.073	0.073	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.886	0.957	49.273	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.014	0.006	50.201	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.033	0.000	50.850	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.027	0.002	54.387	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)