FMO DATABASE

FMODB ID: 17QVZ

Calculation Name: 5C2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C2Z

Chain ID: A

ChEMBL ID:

UniProt ID: L0RUV7

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3184755.286233
FMO2-HF: Nuclear repulsion	3091206.54531
FMO2-HF: Total energy	-93548.740923
FMO2-MP2: Total energy	-93828.549302

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:31:MET)

Summations of interaction energy for fragment #1(A:31: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.
-1.34	0.475	-0.004	-0.646	-1.165	0.001

Interaction energy analysis for fragmet #1(A:31:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.013

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	33	GLU	-1	-0.863	-0.932	3.783	-0.054	1.371	-0.004	-0.561	-0.860	0.001
4	A	34	TYR	0	-0.047	-0.035	6.129	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	35	THR	0	0.014	-0.021	9.979	0.086	0.086	0.000	0.000	0.000	0.000
6	A	36	ASP	-1	-0.825	-0.913	12.888	-0.244	-0.244	0.000	0.000	0.000	0.000
7	A	37	GLU	-1	-0.824	-0.909	15.712	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	38	GLU	-1	-0.842	-0.889	12.832	-0.559	-0.559	0.000	0.000	0.000	0.000
9	A	39	ILE	0	-0.018	-0.007	11.808	0.027	0.027	0.000	0.000	0.000	0.000
10	A	40	GLN	0	0.035	0.023	15.266	0.037	0.037	0.000	0.000	0.000	0.000
11	A	41	LYS	1	0.868	0.922	18.851	0.235	0.235	0.000	0.000	0.000	0.000
12	A	42	LYS	1	0.836	0.926	11.280	0.451	0.451	0.000	0.000	0.000	0.000
13	A	43	ARG	1	0.737	0.825	17.553	0.157	0.157	0.000	0.000	0.000	0.000
14	A	44	ASP	-1	-0.828	-0.906	19.297	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	45	PHE	0	0.013	0.020	18.445	0.013	0.013	0.000	0.000	0.000	0.000
16	A	46	PHE	0	0.011	0.015	15.443	0.013	0.013	0.000	0.000	0.000	0.000
17	A	47	LYS	1	0.847	0.928	20.912	0.118	0.118	0.000	0.000	0.000	0.000
18	A	48	THR	0	-0.073	-0.037	23.679	0.012	0.012	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.864	0.916	23.904	0.055	0.055	0.000	0.000	0.000	0.000
20	A	50	PRO	0	-0.009	-0.005	21.115	0.002	0.002	0.000	0.000	0.000	0.000
21	A	51	SER	0	0.003	0.003	23.450	0.006	0.006	0.000	0.000	0.000	0.000
22	A	52	ASP	-1	-0.787	-0.899	19.253	-0.119	-0.119	0.000	0.000	0.000	0.000
23	A	53	SER	0	0.028	0.029	22.077	0.000	0.000	0.000	0.000	0.000	0.000
24	A	54	GLU	-1	-0.947	-0.975	16.336	-0.123	-0.123	0.000	0.000	0.000	0.000
25	A	55	LEU	0	-0.047	-0.037	15.775	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	56	PHE	0	-0.051	-0.037	18.717	0.006	0.006	0.000	0.000	0.000	0.000
27	A	57	SER	0	0.051	0.027	22.182	0.001	0.001	0.000	0.000	0.000	0.000
28	A	58	LYS	1	0.784	0.882	24.891	0.030	0.030	0.000	0.000	0.000	0.000
29	A	59	ILE	0	-0.044	-0.023	24.456	0.000	0.000	0.000	0.000	0.000	0.000
30	A	60	GLN	0	0.012	0.002	27.914	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	61	ASP	-1	-0.804	-0.870	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	62	THR	0	-0.057	-0.040	30.014	0.000	0.000	0.000	0.000	0.000	0.000
33	A	63	THR	0	-0.020	-0.041	31.261	0.003	0.003	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.921	0.948	26.688	0.010	0.010	0.000	0.000	0.000	0.000
35	A	65	SER	0	0.031	0.035	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	66	PRO	0	0.056	0.024	21.983	0.000	0.000	0.000	0.000	0.000	0.000
37	A	67	TYR	0	-0.004	-0.010	22.427	0.002	0.002	0.000	0.000	0.000	0.000
38	A	68	SER	0	0.015	0.004	26.859	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	69	SER	0	-0.045	-0.025	26.532	0.001	0.001	0.000	0.000	0.000	0.000
40	A	70	VAL	0	-0.010	-0.003	25.054	0.001	0.001	0.000	0.000	0.000	0.000
41	A	71	GLY	0	0.056	0.013	28.263	0.000	0.000	0.000	0.000	0.000	0.000
42	A	72	THR	0	-0.032	-0.009	30.927	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	73	VAL	0	-0.005	-0.002	32.047	0.003	0.003	0.000	0.000	0.000	0.000
44	A	74	PHE	0	-0.010	-0.017	34.364	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	75	VAL	0	0.022	0.013	36.657	0.002	0.002	0.000	0.000	0.000	0.000
46	A	76	LYS	1	0.876	0.939	39.442	0.005	0.005	0.000	0.000	0.000	0.000
47	A	77	GLY	0	-0.001	-0.007	42.895	0.001	0.001	0.000	0.000	0.000	0.000
48	A	78	LYS	1	0.728	0.858	40.387	0.012	0.012	0.000	0.000	0.000	0.000
49	A	79	THR	0	0.008	-0.009	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	80	ILE	0	-0.033	-0.010	34.806	0.002	0.002	0.000	0.000	0.000	0.000
51	A	81	ALA	0	-0.024	-0.003	30.567	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	82	THR	0	-0.007	0.018	26.657	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	GLY	0	0.031	0.022	28.398	0.001	0.001	0.000	0.000	0.000	0.000
54	A	84	ILE	0	-0.024	-0.011	24.563	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	85	LEU	0	0.004	0.011	28.009	0.002	0.002	0.000	0.000	0.000	0.000
56	A	86	ILE	0	-0.008	-0.017	26.454	0.001	0.001	0.000	0.000	0.000	0.000
57	A	87	GLY	0	0.028	0.014	28.984	0.004	0.004	0.000	0.000	0.000	0.000
58	A	88	LYS	1	0.842	0.898	32.324	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.013	0.023	35.843	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	90	THR	0	0.030	0.014	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	91	VAL	0	-0.002	0.004	31.040	0.001	0.001	0.000	0.000	0.000	0.000
62	A	92	ILE	0	-0.020	0.006	25.110	0.001	0.001	0.000	0.000	0.000	0.000
63	A	93	THR	0	0.030	-0.015	28.280	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	94	ASN	0	-0.009	-0.017	25.226	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	95	LYS	1	0.836	0.933	28.971	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	96	HIS	1	0.741	0.834	27.412	0.021	0.021	0.000	0.000	0.000	0.000
67	A	97	ILE	0	-0.009	-0.001	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	98	ALA	0	0.034	0.010	33.228	0.000	0.000	0.000	0.000	0.000	0.000
69	A	99	ARG	1	0.998	0.999	33.415	0.013	0.013	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.028	0.006	35.931	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	ALA	0	0.004	0.007	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.830	-0.915	41.085	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	103	ASN	0	-0.052	-0.038	40.094	0.002	0.002	0.000	0.000	0.000	0.000
74	A	104	ASP	-1	-0.740	-0.830	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	105	PRO	0	0.021	0.009	41.667	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	106	ASN	0	-0.004	-0.021	42.520	0.000	0.000	0.000	0.000	0.000	0.000
77	A	107	LYS	1	0.856	0.913	42.437	0.005	0.005	0.000	0.000	0.000	0.000
78	A	108	VAL	0	-0.009	-0.006	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	109	ILE	0	-0.024	-0.007	39.280	0.002	0.002	0.000	0.000	0.000	0.000
80	A	110	PHE	0	-0.002	0.011	31.004	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	111	THR	0	-0.030	-0.029	35.208	0.001	0.001	0.000	0.000	0.000	0.000
82	A	112	PRO	0	0.021	0.022	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	113	GLY	0	0.103	0.035	31.674	0.000	0.000	0.000	0.000	0.000	0.000
84	A	114	SER	0	-0.094	-0.012	32.689	0.000	0.000	0.000	0.000	0.000	0.000
85	A	115	THR	0	0.040	0.005	32.980	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	116	ARG	1	0.877	0.934	34.857	0.022	0.022	0.000	0.000	0.000	0.000
87	A	117	ASP	-1	-0.757	-0.844	36.146	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	118	GLU	-1	-0.795	-0.909	35.381	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	119	GLY	0	-0.020	0.012	38.771	0.000	0.000	0.000	0.000	0.000	0.000
90	A	120	SER	0	-0.051	-0.027	41.335	0.002	0.002	0.000	0.000	0.000	0.000
91	A	121	LEU	0	0.045	0.017	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	122	VAL	0	-0.032	-0.003	43.625	0.000	0.000	0.000	0.000	0.000	0.000
93	A	123	VAL	0	-0.026	-0.002	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	124	LYS	1	0.847	0.904	37.957	0.013	0.013	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.855	0.907	37.653	0.008	0.008	0.000	0.000	0.000	0.000
96	A	126	PRO	0	-0.031	-0.015	35.464	0.001	0.001	0.000	0.000	0.000	0.000
97	A	127	PHE	0	0.006	0.014	33.788	0.001	0.001	0.000	0.000	0.000	0.000
98	A	128	GLY	0	0.010	0.019	38.847	0.001	0.001	0.000	0.000	0.000	0.000
99	A	129	GLU	-1	-0.880	-0.947	39.271	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	130	PHE	0	0.005	0.010	38.087	0.001	0.001	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.013	0.006	39.526	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.034	0.026	39.099	0.001	0.001	0.000	0.000	0.000	0.000
103	A	133	GLU	-1	-0.875	-0.929	40.582	0.009	0.009	0.000	0.000	0.000	0.000
104	A	134	GLU	-1	-0.822	-0.905	38.372	0.012	0.012	0.000	0.000	0.000	0.000
105	A	135	ILE	0	-0.009	-0.011	36.807	0.000	0.000	0.000	0.000	0.000	0.000
106	A	136	ASN	0	0.009	0.005	34.697	0.000	0.000	0.000	0.000	0.000	0.000
107	A	137	GLU	-1	-0.839	-0.933	34.265	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	138	ALA	0	-0.026	-0.022	32.913	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	139	PRO	0	0.017	0.026	30.735	0.001	0.001	0.000	0.000	0.000	0.000
110	A	140	TYR	0	-0.016	-0.036	27.956	0.002	0.002	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.076	0.055	29.498	0.000	0.000	0.000	0.000	0.000	0.000
112	A	142	GLY	0	-0.010	-0.014	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	GLY	0	0.015	0.001	27.951	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	144	THR	0	0.015	0.011	25.292	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	145	ASP	-1	-0.773	-0.855	26.090	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	146	LEU	0	-0.029	-0.019	24.366	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	147	SER	0	-0.019	-0.020	27.900	0.000	0.000	0.000	0.000	0.000	0.000
118	A	148	ILE	0	-0.003	-0.002	30.093	0.000	0.000	0.000	0.000	0.000	0.000
119	A	149	ILE	0	-0.033	-0.019	32.470	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	150	LYS	1	0.857	0.940	35.068	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	151	LEU	0	-0.016	-0.026	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	152	LYS	1	0.871	0.938	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	153	PRO	0	0.014	0.007	41.648	0.000	0.000	0.000	0.000	0.000	0.000
124	A	154	ASN	0	0.027	0.005	41.810	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	155	GLN	0	0.023	-0.012	44.491	0.001	0.001	0.000	0.000	0.000	0.000
126	A	156	TYR	0	-0.032	0.000	45.223	0.000	0.000	0.000	0.000	0.000	0.000
127	A	157	GLY	0	-0.019	-0.005	47.121	0.001	0.001	0.000	0.000	0.000	0.000
128	A	158	LYS	1	0.890	0.959	42.150	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	159	SER	0	0.040	-0.002	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	160	ALA	0	0.037	0.017	35.693	0.000	0.000	0.000	0.000	0.000	0.000
131	A	161	GLY	0	-0.030	-0.021	34.659	0.000	0.000	0.000	0.000	0.000	0.000
132	A	162	ASP	-1	-0.867	-0.928	35.531	0.017	0.017	0.000	0.000	0.000	0.000
133	A	163	LEU	0	-0.077	-0.034	37.570	0.000	0.000	0.000	0.000	0.000	0.000
134	A	164	VAL	0	-0.017	0.004	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	165	THR	0	-0.007	-0.005	28.965	0.001	0.001	0.000	0.000	0.000	0.000
136	A	166	PRO	0	-0.025	-0.016	29.623	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	167	ALA	0	0.008	0.002	24.281	0.002	0.002	0.000	0.000	0.000	0.000
138	A	168	ALA	0	0.021	0.009	23.016	0.003	0.003	0.000	0.000	0.000	0.000
139	A	169	ILE	0	-0.013	0.011	21.570	0.001	0.001	0.000	0.000	0.000	0.000
140	A	170	PRO	0	0.035	0.039	17.608	0.002	0.002	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.832	-0.931	20.591	0.078	0.078	0.000	0.000	0.000	0.000
142	A	172	ASN	0	-0.046	-0.023	14.711	0.000	0.000	0.000	0.000	0.000	0.000
143	A	173	VAL	0	-0.050	-0.024	14.254	0.003	0.003	0.000	0.000	0.000	0.000
144	A	174	ASP	-1	-0.885	-0.925	9.462	0.442	0.442	0.000	0.000	0.000	0.000
145	A	175	VAL	0	-0.001	-0.011	9.171	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	176	GLN	0	-0.058	-0.030	4.832	0.291	0.291	0.000	0.000	0.000	0.000
147	A	177	LYS	1	0.796	0.884	4.192	-0.971	-0.723	-0.001	-0.031	-0.215	0.000
148	A	178	GLY	0	0.015	0.001	3.950	-0.496	-0.354	0.001	-0.054	-0.090	0.000
149	A	179	ASP	-1	-0.856	-0.915	5.656	-0.474	-0.474	0.000	0.000	0.000	0.000
150	A	180	LYS	1	0.857	0.921	7.125	0.504	0.504	0.000	0.000	0.000	0.000
151	A	181	ILE	0	0.004	0.007	10.221	0.037	0.037	0.000	0.000	0.000	0.000
152	A	182	SER	0	0.002	0.003	13.049	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	183	LEU	0	-0.027	-0.003	16.827	0.015	0.015	0.000	0.000	0.000	0.000
154	A	184	LEU	0	-0.024	-0.006	19.393	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	185	GLY	0	0.036	-0.011	22.921	0.006	0.006	0.000	0.000	0.000	0.000
156	A	186	TYR	0	-0.045	-0.026	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	187	PRO	0	-0.029	0.016	26.948	0.001	0.001	0.000	0.000	0.000	0.000
158	A	188	TYR	0	0.041	-0.001	29.045	0.001	0.001	0.000	0.000	0.000	0.000
159	A	189	ASN	0	-0.037	-0.038	31.481	0.003	0.003	0.000	0.000	0.000	0.000
160	A	190	THR	0	-0.046	-0.016	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	191	SER	0	0.001	-0.010	31.591	0.001	0.001	0.000	0.000	0.000	0.000
162	A	192	THR	0	0.029	0.038	33.253	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	HIS	0	0.021	0.005	35.018	0.000	0.000	0.000	0.000	0.000	0.000
164	A	194	SER	0	0.001	0.007	32.555	0.003	0.003	0.000	0.000	0.000	0.000
165	A	195	LEU	0	0.019	0.030	26.580	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	196	TYR	0	-0.016	-0.037	25.426	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	197	LYS	1	0.885	0.933	19.180	0.087	0.087	0.000	0.000	0.000	0.000
168	A	198	SER	0	-0.050	-0.032	19.924	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	199	GLN	0	0.005	0.010	13.303	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	200	ILE	0	-0.046	-0.033	12.789	0.006	0.006	0.000	0.000	0.000	0.000
171	A	201	GLU	-1	-0.770	-0.862	9.078	-0.523	-0.523	0.000	0.000	0.000	0.000
172	A	202	VAL	0	-0.030	-0.010	8.697	0.024	0.024	0.000	0.000	0.000	0.000
173	A	203	PHE	0	0.041	0.021	8.706	0.051	0.051	0.000	0.000	0.000	0.000
174	A	204	ASN	0	0.028	0.009	9.294	0.146	0.146	0.000	0.000	0.000	0.000
175	A	205	ASN	0	0.058	0.010	9.024	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	206	GLN	0	0.028	0.025	10.837	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	207	THR	0	-0.056	-0.033	14.427	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	208	PHE	0	0.009	0.008	12.373	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	209	GLN	0	0.007	-0.012	14.484	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	210	TYR	0	0.007	-0.023	13.362	0.017	0.017	0.000	0.000	0.000	0.000
181	A	211	PHE	0	-0.014	0.000	11.176	0.010	0.010	0.000	0.000	0.000	0.000
182	A	212	ALA	0	0.065	0.023	15.036	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	213	TYR	0	-0.015	0.000	17.852	0.008	0.008	0.000	0.000	0.000	0.000
184	A	214	THR	0	-0.014	0.001	21.088	0.008	0.008	0.000	0.000	0.000	0.000
185	A	215	GLU	-1	-0.712	-0.811	23.769	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	216	PRO	0	0.044	0.007	27.188	0.003	0.003	0.000	0.000	0.000	0.000
187	A	217	GLY	0	0.046	0.047	29.506	0.004	0.004	0.000	0.000	0.000	0.000
188	A	218	ASN	0	0.018	0.013	24.337	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	219	SER	0	-0.007	0.003	25.365	0.002	0.002	0.000	0.000	0.000	0.000
190	A	220	GLY	0	0.055	0.026	25.970	0.002	0.002	0.000	0.000	0.000	0.000
191	A	221	SER	0	-0.018	-0.037	22.829	0.001	0.001	0.000	0.000	0.000	0.000
192	A	222	GLY	0	0.028	0.023	22.344	0.003	0.003	0.000	0.000	0.000	0.000
193	A	223	ILE	0	-0.037	-0.014	15.798	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	224	PHE	0	-0.003	-0.015	17.637	0.015	0.015	0.000	0.000	0.000	0.000
195	A	225	ASN	0	0.029	-0.010	13.338	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	226	LEU	0	0.027	-0.002	10.309	0.001	0.001	0.000	0.000	0.000	0.000
197	A	227	HIS	0	-0.010	0.014	14.693	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	228	GLY	0	-0.017	-0.002	17.576	0.003	0.003	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.844	-0.913	17.220	0.080	0.080	0.000	0.000	0.000	0.000
200	A	230	LEU	0	-0.077	-0.034	18.161	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	231	VAL	0	0.049	0.006	14.373	0.010	0.010	0.000	0.000	0.000	0.000
202	A	232	GLY	0	0.027	0.005	17.422	0.014	0.014	0.000	0.000	0.000	0.000
203	A	233	ILE	0	-0.041	-0.003	18.986	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	234	HIS	0	0.061	0.052	20.859	0.001	0.001	0.000	0.000	0.000	0.000
205	A	235	SER	0	-0.043	-0.033	21.817	0.007	0.007	0.000	0.000	0.000	0.000
206	A	236	GLY	0	-0.036	-0.033	23.007	0.000	0.000	0.000	0.000	0.000	0.000
207	A	237	LYS	1	0.852	0.925	22.585	0.079	0.079	0.000	0.000	0.000	0.000
208	A	238	GLY	0	0.014	-0.001	21.797	0.004	0.004	0.000	0.000	0.000	0.000
209	A	239	GLY	0	0.018	0.018	19.562	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	240	GLN	0	-0.008	-0.014	14.872	0.015	0.015	0.000	0.000	0.000	0.000
211	A	241	TYR	0	0.008	-0.004	14.164	0.002	0.002	0.000	0.000	0.000	0.000
212	A	242	GLY	0	0.004	0.013	19.082	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	243	LEU	0	0.011	0.007	14.874	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	244	PRO	0	-0.058	-0.021	18.383	0.017	0.017	0.000	0.000	0.000	0.000
215	A	245	PHE	0	-0.002	0.008	18.029	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	GLY	0	0.057	0.026	18.998	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	247	ILE	0	-0.078	-0.033	19.793	0.008	0.008	0.000	0.000	0.000	0.000
218	A	248	LEU	0	0.010	0.024	12.955	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	249	PHE	0	0.005	-0.025	17.316	0.004	0.004	0.000	0.000	0.000	0.000
220	A	250	ASN	0	0.045	0.016	13.960	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	251	ARG	1	0.902	0.955	17.464	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	252	GLN	0	0.007	0.002	19.906	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	253	ILE	0	-0.059	-0.020	22.668	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	254	GLY	0	0.075	0.022	26.422	0.005	0.005	0.000	0.000	0.000	0.000
225	A	255	SER	0	0.049	0.042	29.450	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	SER	0	-0.029	-0.010	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	257	TYR	0	-0.008	-0.005	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	258	SER	0	0.019	0.008	29.730	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	259	THR	0	-0.014	-0.020	31.303	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	260	ASP	-1	-0.863	-0.901	31.323	0.051	0.051	0.000	0.000	0.000	0.000
231	A	261	LYS	1	0.822	0.909	33.382	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	262	THR	0	0.000	-0.014	30.254	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.034	-0.008	26.491	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	264	THR	0	0.038	0.020	25.351	0.007	0.007	0.000	0.000	0.000	0.000
235	A	265	THR	0	0.057	0.022	20.085	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	266	LEU	0	-0.016	-0.005	21.977	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	267	ALA	0	0.001	0.007	19.985	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	268	ILE	0	0.032	0.039	22.123	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	269	ASP	-1	-0.747	-0.851	25.136	0.032	0.032	0.000	0.000	0.000	0.000
240	A	270	LEU	0	0.009	0.006	23.775	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	271	LYS	1	0.798	0.883	23.627	-0.072	-0.072	0.000	0.000	0.000	0.000
242	A	272	ASN	0	0.015	0.007	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	273	LYS	1	0.763	0.842	30.868	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	274	ALA	0	0.031	0.024	30.817	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	275	LYS	1	0.895	0.938	31.622	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	276	THR	0	-0.050	-0.026	34.683	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	277	GLN	0	-0.022	0.002	35.282	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	278	GLU	-1	-0.884	-0.913	34.607	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:MET)