FMO DATABASE

FMODB ID: JL179

Calculation Name: 5DDT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DDT

Chain ID: A

ChEMBL ID:

UniProt ID: Q06755

Base Structure: X-ray

Registration Date: 2023-09-20

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2832022.683751
FMO2-HF: Nuclear repulsion	2741657.325185
FMO2-HF: Total energy	-90365.358566
FMO2-MP2: Total energy	-90630.362287

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.
-22.25	-21.735	15.74	-8.468	-7.791	-0.062

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 : -0.056 / q_NPA : -0.033

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	TYR	0	-0.002	-0.041	3.869	1.927	3.692	-0.011	-0.908	-0.847	0.003
4	A	4	ASP	-1	-0.791	-0.887	6.839	-0.462	-0.462	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.005	-0.012	10.257	0.056	0.056	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.029	-0.003	12.449	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.012	0.010	15.785	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.046	-0.005	18.502	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.059	0.006	21.817	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.047	-0.008	25.004	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.007	24.966	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.030	-0.015	22.670	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.083	0.036	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.898	0.960	30.276	0.080	0.080	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.851	0.905	31.283	0.074	0.074	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.000	0.010	34.500	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.942	0.960	36.227	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.059	0.023	35.568	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.030	0.012	34.746	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.823	0.901	35.288	0.060	0.060	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.000	-0.005	28.980	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.870	0.918	30.372	0.102	0.102	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.020	0.021	24.761	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.029	-0.022	28.065	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.043	-0.009	30.705	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.926	-0.958	30.699	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.011	-0.012	27.057	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.812	0.875	30.170	0.110	0.110	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.035	32.317	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.727	-0.817	28.013	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.018	-0.003	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.007	0.008	25.259	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.017	-0.014	21.689	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.018	22.458	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.000	-0.006	22.433	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.034	-0.038	18.689	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.044	-0.011	18.107	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.830	0.895	17.546	0.142	0.142	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.025	0.030	14.704	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.024	-0.009	11.979	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.771	-0.863	12.772	-0.354	-0.354	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.032	-0.026	14.185	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.036	0.001	7.662	0.059	0.059	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.959	0.969	6.402	-0.270	-0.270	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.056	-0.033	4.135	0.225	0.556	-0.001	-0.054	-0.276	0.000
46	A	46	CYS	0	-0.012	0.008	6.049	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.806	-0.861	5.241	-1.586	-1.586	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.769	0.873	8.074	0.300	0.300	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.027	0.021	11.699	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.054	-0.030	14.280	0.040	0.040	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.031	0.022	17.308	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.034	0.005	20.076	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.016	0.006	22.654	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.018	-0.015	26.308	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.731	-0.857	29.708	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.062	-0.034	31.383	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.810	-0.906	31.009	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.771	0.877	25.880	0.052	0.052	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.850	-0.927	29.512	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.007	0.004	31.491	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.030	-0.003	25.795	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.015	-0.018	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.049	-0.019	27.793	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.026	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.027	-0.028	21.720	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.100	-0.050	24.655	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.882	-0.936	27.390	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.069	-0.058	24.471	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.034	-0.004	22.653	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.017	-0.025	17.901	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.089	-0.052	14.069	0.078	0.078	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.023	-0.021	11.470	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.041	-0.014	12.958	0.049	0.049	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.048	0.011	14.614	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.813	-0.880	16.788	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.022	0.013	18.949	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.017	-0.012	20.299	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.037	0.027	23.233	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.010	-0.011	25.952	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.012	-0.004	26.535	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.812	-0.889	28.405	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.874	-0.934	27.984	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.831	0.909	18.830	0.174	0.174	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.072	0.037	22.866	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.009	-0.009	22.852	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.012	-0.005	23.795	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.016	0.008	17.669	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.045	0.021	19.255	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.840	0.910	20.683	0.056	0.056	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.038	0.013	19.021	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.021	0.003	14.574	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.770	0.882	16.819	0.046	0.046	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.033	0.005	17.814	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.027	-0.004	11.476	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.781	0.865	12.241	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.047	-0.021	7.051	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.777	-0.871	9.920	0.302	0.302	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.753	0.870	5.709	0.322	0.322	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.035	0.030	3.317	-0.948	-0.372	0.041	-0.186	-0.432	0.001
100	A	100	VAL	0	-0.025	-0.014	6.198	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.012	0.000	7.247	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.029	-0.006	10.686	0.043	0.043	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.072	0.022	14.460	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.757	-0.868	16.467	-0.172	-0.172	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.070	0.021	20.223	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.001	0.003	21.436	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.835	0.926	19.482	0.258	0.258	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.036	0.022	19.781	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.003	0.000	20.829	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.019	0.011	13.707	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.839	0.902	15.992	0.349	0.349	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.015	-0.007	11.669	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.874	-0.938	10.847	-0.734	-0.734	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.024	0.009	11.023	-0.116	-0.116	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.052	-0.018	8.036	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.775	-0.876	6.414	-2.418	-2.418	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.944	-0.974	6.671	-1.106	-1.106	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.043	-0.022	8.618	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.045	-0.012	2.333	-0.186	-0.161	1.786	-0.655	-1.157	0.003
120	A	120	ALA	0	0.054	0.033	4.778	-0.212	-0.117	-0.001	-0.006	-0.088	0.000
121	A	121	GLU	-1	-0.773	-0.843	5.844	-0.319	-0.319	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.018	-0.005	6.325	0.211	0.211	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.873	-0.948	1.847	-17.498	-19.775	13.926	-6.659	-4.991	-0.069
124	A	124	GLN	0	-0.046	-0.002	5.962	0.490	0.490	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.070	-0.064	9.216	0.223	0.223	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.000	-0.005	10.304	0.113	0.113	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.016	-0.016	11.075	0.084	0.084	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.002	0.021	10.257	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.021	0.001	12.235	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.050	0.042	13.993	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.008	-0.009	16.172	0.046	0.046	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.003	0.024	19.855	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.059	0.045	22.800	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.001	0.010	25.984	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.924	0.963	28.912	0.165	0.165	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.862	-0.923	31.990	-0.121	-0.121	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.057	-0.043	34.220	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.053	0.039	31.861	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.914	0.942	35.358	0.086	0.086	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.866	0.918	34.377	0.084	0.084	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.016	-0.011	38.919	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.028	0.018	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.885	-0.938	44.098	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.057	-0.043	44.279	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.014	0.029	46.005	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.039	-0.033	42.709	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.022	42.212	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.805	-0.870	37.783	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.061	-0.041	38.575	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.020	0.005	32.741	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.779	-0.862	33.084	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.909	0.936	31.938	0.117	0.117	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.119	-0.086	30.815	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.022	0.011	27.809	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.039	-0.006	26.802	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.006	-0.009	21.079	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.035	-0.016	24.539	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.033	0.011	19.509	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.064	-0.041	18.612	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.046	-0.017	16.247	0.017	0.017	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.040	0.006	11.926	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.052	-0.033	13.223	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.019	0.012	7.840	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.022	0.000	9.262	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.899	0.958	8.088	0.497	0.497	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.021	0.011	9.725	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.052	-0.055	12.132	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.012	0.000	13.449	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.046	0.028	13.468	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.005	-0.004	15.576	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.830	0.909	17.824	0.027	0.027	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.047	0.018	18.532	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.028	-0.017	18.206	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.054	-0.015	21.436	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.827	-0.916	23.264	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.026	-0.004	24.195	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.838	-0.928	25.480	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.892	0.948	27.310	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.791	0.883	26.550	0.058	0.058	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.002	0.012	30.397	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.027	-0.001	25.170	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.006	-0.012	27.599	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.026	24.770	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.036	-0.026	24.480	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.841	-0.896	20.148	-0.201	-0.201	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.745	-0.862	16.862	-0.143	-0.143	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	0.018	17.404	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.009	-0.021	18.454	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.043	-0.018	20.158	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.025	-0.023	15.951	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.917	-0.972	19.357	-0.177	-0.177	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.042	0.002	21.929	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.048	0.005	18.157	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.915	-0.963	23.628	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.055	-0.028	23.064	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.026	0.007	19.743	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.049	-0.033	16.934	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.006	0.000	15.307	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.796	0.873	13.930	0.498	0.498	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.001	-0.008	15.079	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	0.019	11.742	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.918	-0.971	15.189	-0.246	-0.246	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.035	0.005	17.492	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.008	-0.014	18.714	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.031	-0.046	21.426	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.024	0.028	22.841	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.038	-0.018	17.882	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.001	-0.009	21.852	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.787	0.887	23.507	0.161	0.161	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.040	-0.016	25.232	0.013	0.013	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.049	-0.032	28.005	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.050	-0.040	30.716	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.038	-0.003	33.452	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.844	-0.899	35.387	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.757	-0.844	29.746	-0.141	-0.141	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.015	-0.011	30.315	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.005	-0.010	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.042	-0.037	30.985	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.014	-0.018	28.173	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.893	-0.949	29.214	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.026	0.021	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.033	-0.015	25.603	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.012	-0.007	26.087	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.897	-0.926	28.205	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.028	-0.008	30.034	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.910	-0.948	23.338	-0.266	-0.266	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.065	-0.029	25.937	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.006	0.004	28.103	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.072	-0.041	28.814	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	LYS	1	1.003	1.003	23.430	0.243	0.243	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.003	0.001	30.166	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.009	0.013	27.496	-0.007	-0.007	0.000	0.000	0.000	0.000

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