FMO DATABASE

FMODB ID: V5ZQ1

Calculation Name: 1T06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T06

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BA8

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	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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3012450.226234
FMO2-HF: Nuclear repulsion	2918027.148001
FMO2-HF: Total energy	-94423.078233
FMO2-MP2: Total energy	-94693.399074

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.
-21.794	-15.975	20.802	-10.184	-16.437	-0.031

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 : -0.040 / q_NPA : -0.006

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	PHE	0	0.091	0.047	3.865	-0.703	1.766	-0.020	-1.361	-1.088	0.005
4	A	4	LYS	1	0.926	0.964	6.803	2.142	2.142	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.039	-0.062	2.367	-3.251	-1.396	2.625	-1.615	-2.864	-0.015
6	A	6	VAL	0	0.011	0.013	3.133	0.961	1.756	0.048	-0.171	-0.672	-0.001
7	A	7	MET	0	0.005	0.004	4.970	0.740	0.828	-0.001	-0.003	-0.084	0.000
8	A	8	GLN	0	-0.036	-0.009	6.984	0.199	0.199	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.812	-0.903	2.413	2.351	4.667	1.572	-1.706	-2.182	-0.023
10	A	10	LEU	0	-0.030	-0.025	6.946	0.181	0.181	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.977	-0.982	9.940	0.104	0.104	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.048	0.022	9.652	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.086	-0.039	9.255	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.007	0.006	12.618	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.895	0.939	15.617	-0.645	-0.645	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.753	-0.868	19.053	0.108	0.108	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.937	0.964	22.323	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.005	0.000	19.569	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.863	0.924	20.143	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.863	0.916	22.106	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.034	-0.012	24.843	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.013	-0.040	18.330	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.022	0.015	23.645	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.022	0.007	25.998	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.049	-0.033	25.954	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.030	0.018	27.678	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.000	0.015	22.474	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.865	0.915	23.172	0.119	0.119	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.780	-0.867	21.295	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.002	0.018	17.821	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.001	-0.009	17.877	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.039	0.015	12.147	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.035	-0.019	16.976	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.014	-0.009	12.528	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.010	0.003	15.615	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.070	0.030	15.347	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.007	0.005	14.472	0.111	0.111	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.045	-0.031	12.811	0.151	0.151	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.057	0.042	9.985	0.327	0.327	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.960	0.993	9.190	-0.733	-0.733	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.051	-0.036	8.186	0.062	0.062	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.040	0.020	4.331	0.992	1.456	0.022	-0.108	-0.379	0.000
43	A	43	ALA	0	0.049	0.018	5.022	0.721	0.910	0.000	-0.027	-0.162	0.000
44	A	44	LYS	1	0.895	0.951	6.750	-2.209	-2.209	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.765	0.872	2.314	-16.307	-21.198	14.186	-3.673	-5.622	0.014
46	A	46	ILE	0	-0.015	-0.004	2.387	-5.260	-2.932	2.372	-1.492	-3.209	-0.011
47	A	47	LYS	1	0.885	0.944	4.565	1.447	1.572	-0.001	-0.019	-0.105	0.000
48	A	48	LEU	0	0.005	0.007	6.944	-0.456	-0.456	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.017	-0.004	6.003	0.190	0.190	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.109	0.047	9.280	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.894	-0.947	10.944	-1.170	-1.170	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.015	0.004	4.719	-0.133	-0.052	-0.001	-0.009	-0.070	0.000
53	A	53	ALA	0	-0.009	-0.005	9.270	0.198	0.198	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.753	-0.836	11.211	-0.400	-0.400	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.928	-0.960	10.089	-2.085	-2.085	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.028	7.143	0.143	0.143	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.034	-0.028	11.688	0.173	0.173	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.012	0.002	15.003	0.086	0.086	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.065	-0.046	13.475	0.075	0.075	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.005	0.007	16.571	0.050	0.050	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.004	-0.003	15.346	0.121	0.121	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.056	0.017	16.084	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.746	-0.871	13.939	0.268	0.268	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.010	11.517	0.105	0.105	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.035	0.015	12.089	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.009	-0.041	14.151	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.017	-0.032	5.803	0.171	0.171	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.006	0.007	10.419	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.035	0.010	11.370	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.101	-0.060	10.807	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	-0.011	6.480	0.054	0.054	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.061	0.037	10.036	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.821	-0.901	13.059	-0.314	-0.314	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.032	0.008	14.945	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.774	0.866	16.246	0.352	0.352	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.031	-0.014	17.427	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.068	0.004	17.777	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.003	-0.029	20.310	0.053	0.053	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.807	-0.909	23.975	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.011	0.004	25.709	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.771	-0.842	20.480	-0.392	-0.392	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.046	0.009	20.461	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.802	-0.888	23.226	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.768	0.836	18.828	0.451	0.451	0.000	0.000	0.000	0.000
85	A	85	TRP	0	-0.043	-0.033	14.116	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.041	-0.008	21.347	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.820	-0.891	24.443	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.005	0.012	22.183	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.063	-0.038	22.516	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.027	-0.025	21.355	0.037	0.037	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.032	0.004	21.876	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.068	0.024	24.820	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.088	-0.013	21.821	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.008	0.019	19.008	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.065	0.012	21.683	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.800	-0.875	24.241	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.038	-0.034	21.184	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.035	0.005	16.458	0.043	0.043	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.015	0.003	18.960	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.033	0.031	21.007	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.054	-0.014	18.843	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.053	0.047	16.329	0.035	0.035	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.034	0.041	19.257	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.013	-0.029	22.499	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.871	-0.912	18.365	0.164	0.164	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.008	0.006	21.166	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.028	-0.039	22.709	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.022	0.028	25.365	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.007	0.007	25.862	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.036	0.009	27.334	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.857	-0.919	30.753	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.004	-0.011	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.001	0.001	29.256	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.758	-0.833	30.569	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.796	0.880	30.189	0.136	0.136	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.016	-0.034	24.517	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.021	0.004	32.356	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.010	-0.008	34.930	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.063	-0.043	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.001	36.021	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.828	-0.911	31.597	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.847	-0.920	32.894	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.011	-0.002	27.787	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.811	0.886	28.931	0.143	0.143	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.017	0.014	30.020	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.061	-0.054	29.197	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.002	0.002	26.087	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.037	0.019	27.641	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TRP	0	0.043	0.005	30.134	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.008	-0.016	26.784	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.081	-0.017	26.273	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.011	-0.038	27.264	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.070	-0.004	28.869	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.021	-0.034	24.264	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.036	-0.016	26.301	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.005	0.007	28.058	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.008	0.002	27.596	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.032	-0.022	22.945	0.047	0.047	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.809	0.899	24.998	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.977	0.983	29.184	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.711	-0.865	32.599	0.067	0.067	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.028	-0.032	35.807	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.045	-0.004	32.278	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.021	-0.016	30.637	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.005	0.012	36.388	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.850	-0.933	40.018	0.031	0.031	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.020	0.009	42.049	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.848	0.915	35.358	0.022	0.022	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.006	-0.002	35.956	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.028	0.009	39.684	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.896	-0.954	43.306	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.071	-0.026	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.037	-0.017	39.796	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.780	-0.874	41.845	0.022	0.022	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.006	0.000	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.034	-0.005	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.831	0.899	41.673	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.870	-0.912	45.053	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.060	-0.064	42.472	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.004	0.010	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.038	-0.046	41.601	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.037	-0.008	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.035	-0.017	38.989	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.018	0.001	36.414	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.730	-0.845	36.557	0.030	0.030	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.890	0.939	29.638	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.046	0.011	33.053	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.852	0.935	34.450	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.037	-0.023	32.107	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.018	0.005	30.861	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.016	0.026	32.314	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.001	-0.009	35.622	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.010	-0.004	28.897	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.062	0.014	33.223	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.011	0.011	34.618	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.026	-0.036	34.616	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.022	-0.023	30.785	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.013	0.008	33.883	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.019	0.014	36.826	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.049	-0.012	34.004	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.089	-0.049	32.273	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.017	0.003	34.164	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.045	0.018	36.907	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.010	39.467	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.008	0.016	41.120	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.061	-0.031	40.970	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.849	-0.937	42.358	0.063	0.063	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.848	0.908	44.820	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.014	0.009	40.488	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.042	-0.018	42.608	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.881	-0.931	44.458	0.035	0.035	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.041	0.017	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.016	-0.008	41.804	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.895	0.953	43.601	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.992	-0.996	47.066	0.029	0.029	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.002	0.006	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.009	0.016	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.074	-0.051	42.596	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.030	0.025	39.158	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.841	-0.886	39.714	0.044	0.044	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.014	0.019	34.482	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.820	0.864	37.213	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.850	0.905	32.227	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.843	-0.913	34.140	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.065	-0.039	34.967	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.805	0.901	30.580	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.974	0.987	37.099	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.013	0.010	37.070	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.065	-0.040	34.911	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.031	0.010	37.281	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.010	0.007	34.679	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.043	0.011	38.498	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.060	0.043	38.949	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.036	0.019	40.020	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.869	-0.921	40.691	0.109	0.109	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.080	-0.047	36.307	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.040	0.022	37.532	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.033	-0.026	39.188	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.899	0.942	37.247	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.762	-0.842	32.651	0.196	0.196	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.013	0.001	36.838	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.849	-0.913	40.069	0.121	0.121	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.786	0.890	30.723	-0.201	-0.201	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.013	0.012	36.582	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.713	0.820	29.765	-0.200	-0.200	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.046	0.037	35.311	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.042	0.022	36.017	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.070	-0.032	27.751	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.803	0.908	29.583	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.793	0.891	25.550	-0.165	-0.165	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.857	0.903	19.449	-0.198	-0.198	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.029	0.028	19.835	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.018	19.439	0.030	0.030	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.890	0.937	15.767	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.001	0.025	13.308	0.099	0.099	0.000	0.000	0.000	0.000

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