FMO DATABASE

FMODB ID: 4JZRN

Calculation Name: 3DQP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CGI7

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2635827.831508
FMO2-HF: Nuclear repulsion	2551243.389943
FMO2-HF: Total energy	-84584.441565
FMO2-MP2: Total energy	-84832.688382

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:MET)

Summations of interaction energy for fragment #1(A: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.
-19.538	-10.305	14.563	-7.602	-16.193	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.011

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	ILE	0	0.053	0.029	2.325	-0.985	1.155	2.569	-1.185	-3.524	0.001
4	A	4	PHE	0	0.009	0.002	4.729	-0.737	-0.660	-0.001	-0.019	-0.056	0.000
5	A	5	ILE	0	-0.009	-0.001	7.828	0.272	0.272	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.039	0.016	10.881	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.050	0.011	14.570	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.026	-0.023	14.271	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.036	-0.020	15.905	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.018	0.016	19.260	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.784	0.844	19.445	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.100	0.042	16.309	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.033	0.033	15.153	0.077	0.077	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.837	0.912	14.874	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.035	-0.012	16.560	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.048	0.022	10.251	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.007	-0.013	11.124	0.112	0.112	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.956	0.983	12.716	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.042	-0.033	12.369	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.058	0.021	6.697	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.086	-0.031	9.282	0.055	0.055	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.076	-0.032	11.641	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.016	-0.018	6.876	0.236	0.236	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.897	-0.952	5.157	0.735	0.735	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.009	-0.010	2.503	-5.341	-2.746	4.051	-1.878	-4.768	0.005
26	A	26	GLN	0	-0.023	-0.006	3.479	-2.042	-1.217	0.005	-0.227	-0.604	0.001
27	A	27	ILE	0	0.015	0.009	5.167	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.004	-0.030	6.581	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.029	0.010	9.852	0.147	0.147	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.055	0.031	12.503	-0.103	-0.103	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.045	-0.031	14.819	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.931	0.988	18.331	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.870	0.923	21.485	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.050	0.031	18.598	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.804	-0.901	20.064	0.143	0.143	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.054	-0.026	22.176	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	0.003	15.548	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.069	-0.018	16.318	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.012	-0.003	16.426	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.080	0.021	13.675	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.011	0.001	13.122	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.005	0.003	7.355	-0.301	-0.301	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.024	0.004	9.026	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.913	0.953	9.997	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.002	0.009	12.877	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.000	0.003	13.089	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.004	0.000	16.077	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.061	0.006	16.248	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.870	-0.933	18.926	0.179	0.179	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.008	0.000	20.197	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.809	-0.898	22.300	0.128	0.128	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.053	-0.007	19.360	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.020	-0.015	23.851	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.064	0.015	20.598	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.810	-0.887	19.973	0.068	0.068	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.889	-0.909	21.213	0.073	0.073	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.051	-0.016	17.844	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.057	0.024	16.067	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.857	0.940	15.777	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.053	-0.034	15.353	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.032	-0.010	11.717	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.039	0.020	10.899	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.038	0.024	9.592	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.084	-0.011	6.420	-0.478	-0.478	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.796	-0.885	2.215	-7.691	-4.455	3.901	-3.284	-3.853	-0.034
66	A	66	ALA	0	-0.002	-0.007	3.596	-0.057	0.589	0.425	-0.214	-0.857	0.000
67	A	67	ILE	0	-0.034	-0.008	5.221	-0.575	-0.573	-0.001	-0.007	0.007	0.000
68	A	68	ILE	0	0.019	0.014	6.456	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.026	0.035	9.749	-0.192	-0.192	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.019	-0.002	13.338	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.082	-0.060	15.824	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.040	0.013	18.756	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.098	-0.073	22.334	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	0.009	25.626	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.024	0.002	27.559	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.874	0.939	29.323	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.014	-0.010	27.740	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.008	0.024	27.317	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.059	0.022	26.860	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.870	0.904	27.399	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.043	-0.010	22.309	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.767	-0.872	22.411	0.262	0.262	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.009	0.026	22.638	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.012	0.006	22.969	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.021	-0.007	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	0.000	18.553	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.051	0.013	18.432	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.763	0.885	20.011	-0.170	-0.170	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.024	0.006	13.823	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.041	0.012	15.443	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.042	0.006	16.367	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.055	-0.032	16.700	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	0.001	12.305	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.808	-0.901	13.787	0.072	0.072	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.778	0.862	16.149	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.055	-0.018	13.228	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.966	-0.978	12.588	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.056	-0.011	7.834	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.842	0.894	9.394	0.177	0.177	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.853	0.935	3.963	-0.239	-0.069	-0.001	-0.016	-0.153	0.000
101	A	101	PHE	0	0.014	-0.002	7.135	0.477	0.477	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.028	0.013	6.392	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.018	-0.011	10.421	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.012	0.018	14.123	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.056	-0.074	16.471	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.039	-0.024	19.932	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.040	0.028	22.881	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.072	0.030	24.588	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.040	-0.017	21.993	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.004	-0.010	21.056	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.030	-0.020	25.169	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.056	0.012	28.341	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.895	-0.952	30.604	0.103	0.103	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.824	0.922	28.542	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.092	-0.027	28.092	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.010	-0.011	33.153	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.046	0.024	36.279	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.030	-0.005	36.876	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.005	0.008	34.746	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.046	0.024	29.196	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.896	-0.944	33.652	0.102	0.102	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.039	-0.020	35.479	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.022	-0.007	29.492	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.853	0.926	31.131	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.864	-0.932	31.960	0.121	0.121	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.061	-0.041	23.449	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.013	-0.021	26.983	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.014	0.009	27.626	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.048	-0.025	26.766	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.879	0.936	19.399	-0.340	-0.340	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.008	0.004	23.227	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.005	-0.011	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.011	0.003	20.907	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.725	-0.816	19.771	0.296	0.296	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.036	-0.011	20.663	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.006	0.009	20.284	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.037	-0.003	14.457	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.065	-0.050	17.936	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.845	0.930	19.578	-0.120	-0.120	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.942	-0.959	21.555	0.064	0.064	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.075	-0.031	16.921	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.036	-0.028	16.791	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.014	0.001	12.053	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.814	-0.896	8.868	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.004	-0.005	9.125	0.095	0.095	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.013	0.000	10.162	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.032	-0.004	12.017	0.102	0.102	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.014	0.012	14.483	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.040	-0.044	16.270	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.004	-0.008	18.733	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.061	0.041	21.374	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.036	-0.022	24.441	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.013	0.005	21.175	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.038	-0.034	24.892	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.820	-0.886	24.647	0.289	0.289	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.889	-0.914	26.082	0.191	0.191	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.933	-0.984	23.804	0.299	0.299	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.065	-0.015	20.349	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.020	-0.034	22.412	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.008	-0.001	19.604	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.052	-0.019	20.296	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.016	-0.010	17.648	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.795	-0.880	22.025	0.151	0.151	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.000	-0.017	17.785	0.021	0.021	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.004	-0.006	19.407	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.746	-0.848	22.592	0.146	0.146	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.834	-0.913	25.700	0.113	0.113	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.042	-0.008	27.194	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.031	-0.010	26.853	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.001	-0.010	27.449	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.003	0.000	26.918	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.005	-0.016	22.105	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.045	0.039	22.463	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.009	-0.022	19.549	0.039	0.039	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.008	0.017	18.565	0.059	0.059	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.668	-0.802	17.510	0.401	0.401	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.010	0.008	16.805	0.042	0.042	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.038	-0.010	14.376	0.082	0.082	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.779	-0.873	12.889	0.892	0.892	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.002	-0.022	12.816	0.039	0.039	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.031	-0.024	10.196	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.811	0.901	8.476	-0.660	-0.660	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.796	-0.878	7.729	0.833	0.833	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.009	-0.005	8.324	-0.166	-0.166	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.064	-0.025	2.809	0.384	-0.737	3.591	-0.552	-1.917	0.000
186	A	186	MET	0	-0.004	0.018	3.597	-2.232	-1.569	0.024	-0.220	-0.468	-0.001
187	A	187	THR	0	-0.019	-0.005	5.571	-0.289	-0.289	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.856	-0.919	5.253	-1.486	-1.486	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.041	-0.019	7.733	0.073	0.073	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.008	-0.017	9.237	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.021	0.017	6.979	0.108	0.108	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.015	-0.002	10.847	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.764	0.900	13.604	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.003	-0.010	14.895	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.000	0.006	13.728	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.018	0.009	17.715	0.029	0.029	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.016	0.010	18.274	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.833	0.897	21.265	-0.195	-0.195	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.003	-0.029	23.147	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.039	-0.022	24.724	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.781	0.884	25.518	-0.161	-0.161	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.033	0.033	21.058	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.036	0.017	19.514	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.028	-0.016	14.412	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.826	0.892	10.442	-0.331	-0.331	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.826	-0.903	15.063	0.122	0.122	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.004	-0.002	18.139	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	-0.005	11.993	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.969	-0.980	15.068	0.031	0.031	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.016	-0.024	16.077	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.008	0.005	15.125	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.044	-0.037	14.367	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.982	-0.975	17.838	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.027	-0.022	20.725	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.023	0.011	14.843	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.040	-0.027	18.643	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.034	0.007	14.616	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.015	-0.001	17.265	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.022	-0.006	18.375	-0.015	-0.015	0.000	0.000	0.000	0.000

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