FMO DATABASE

FMODB ID: 3JY7L

Calculation Name: 3TW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TW8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6P3S1

Base Structure: X-ray

Registration Date: 2023-09-24

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5715309.778625
FMO2-HF: Nuclear repulsion	5575016.41301
FMO2-HF: Total energy	-140293.365615
FMO2-MP2: Total energy	-140698.37638

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-12.67	-7.229	2.694	-2.3	-5.833	0.002

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	4	CYS	0	0.012	0.021	3.911	-0.890	0.643	-0.007	-0.656	-0.870	0.000
4	A	5	ARG	1	0.873	0.937	4.996	1.836	1.897	-0.001	-0.009	-0.050	0.000
5	A	6	THR	0	0.037	0.010	7.608	-0.359	-0.359	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.845	0.923	7.513	-0.358	-0.358	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.016	-0.011	7.336	-0.288	-0.288	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.018	-0.016	9.231	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.013	0.022	12.459	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.873	-0.934	14.217	0.388	0.388	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.866	0.922	17.306	-0.280	-0.280	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.009	-0.007	18.552	0.046	0.046	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.031	-0.001	20.157	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.840	-0.913	18.794	0.380	0.380	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.040	-0.018	22.059	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.026	-0.003	24.916	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.041	0.025	27.772	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.931	0.976	30.264	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.002	-0.004	30.697	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.967	0.975	34.003	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	22	CYS	0	0.010	0.026	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.034	-0.019	38.017	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.014	-0.017	39.561	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.042	-0.017	40.694	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.834	-0.912	34.875	0.030	0.030	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.083	-0.051	38.165	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.902	-0.929	39.089	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.771	-0.861	33.531	0.051	0.051	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.078	-0.048	32.534	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.003	0.004	35.153	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.007	-0.006	31.778	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.054	-0.030	34.720	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.030	0.008	31.846	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.887	0.950	30.080	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.009	0.036	28.531	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.039	0.007	26.955	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.868	-0.958	29.825	0.092	0.092	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.954	-0.972	30.656	0.117	0.117	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.036	-0.023	22.953	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.053	0.012	26.708	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.890	-0.930	21.604	0.152	0.152	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.032	-0.023	25.161	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.887	-0.924	22.340	0.068	0.068	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.033	-0.011	19.876	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.051	-0.023	24.219	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.008	0.005	27.651	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.034	-0.029	23.856	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.004	-0.012	23.556	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.034	-0.003	25.966	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.837	0.908	27.828	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.011	-0.010	21.961	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.056	-0.015	26.573	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.015	-0.013	28.957	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.033	0.009	27.409	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.008	-0.029	29.602	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.773	-0.873	32.745	0.027	0.027	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.022	-0.022	35.396	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.832	-0.903	37.693	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.852	0.953	39.514	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.009	-0.004	36.678	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.028	0.024	38.670	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.028	-0.045	39.728	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.017	0.000	39.808	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.083	-0.023	35.223	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.045	0.023	37.015	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.014	-0.006	36.011	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.037	-0.024	31.442	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.001	0.006	28.129	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.023	-0.006	25.630	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.014	0.016	20.102	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.102	0.070	21.006	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.021	-0.019	15.159	0.039	0.039	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.009	0.030	17.634	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.028	-0.011	11.786	0.091	0.091	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.736	-0.848	11.076	0.751	0.751	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.060	0.013	11.988	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.846	-0.894	7.447	1.095	1.095	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.105	-0.058	6.817	0.251	0.251	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.881	0.936	3.361	-9.209	-8.210	0.035	-0.562	-0.473	0.006
80	A	81	GLN	0	-0.024	-0.016	9.621	-0.307	-0.307	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.905	0.953	12.730	-0.312	-0.312	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.022	-0.032	13.599	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.086	0.036	18.206	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.061	-0.028	19.025	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.019	0.026	23.971	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.898	0.951	27.465	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.016	0.001	30.925	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.003	-0.008	33.234	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.031	-0.004	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.040	-0.010	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.007	-0.003	36.498	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.052	0.016	37.094	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.023	-0.011	36.369	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.050	-0.016	30.641	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.028	0.002	31.262	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.021	-0.030	25.655	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.009	0.013	23.179	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.014	-0.003	19.903	0.015	0.015	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.018	-0.031	18.881	0.018	0.018	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.027	-0.021	12.293	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.025	0.002	14.071	0.113	0.113	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.005	0.018	13.875	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.035	-0.034	16.711	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.069	0.032	17.625	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.861	-0.931	22.298	0.236	0.236	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.004	-0.007	23.532	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.054	0.018	20.517	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.009	-0.017	24.097	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.914	0.961	27.817	-0.187	-0.187	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.041	0.028	26.955	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.024	0.012	26.793	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.047	-0.028	30.540	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.011	-0.001	32.933	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.035	0.017	29.951	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.043	-0.029	34.214	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.854	-0.901	36.336	0.088	0.088	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.002	-0.006	36.956	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.015	-0.006	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.040	-0.016	39.582	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.800	0.886	41.989	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.949	-0.970	43.042	0.065	0.065	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.032	-0.003	40.890	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.912	-0.965	39.519	0.091	0.091	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.028	-0.020	38.796	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.788	-0.891	38.261	0.102	0.102	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.014	0.016	34.558	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.001	-0.015	34.202	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.964	-0.994	33.876	0.113	0.113	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.036	-0.030	31.319	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.033	-0.022	29.494	0.015	0.015	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.969	0.984	29.049	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.055	-0.010	29.385	0.013	0.013	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.024	0.002	24.481	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.017	0.011	24.040	0.019	0.019	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.033	-0.025	24.577	0.022	0.022	0.000	0.000	0.000	0.000
136	A	137	HIS	0	-0.036	0.004	24.043	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.017	0.018	22.081	0.021	0.021	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.050	0.017	16.648	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.038	0.005	19.708	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.911	0.927	13.989	-0.575	-0.575	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.014	0.005	18.794	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.010	-0.018	21.867	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.010	0.022	24.332	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	161	GLY	0	0.037	0.016	16.965	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	162	LEU	0	-0.075	-0.042	18.072	0.015	0.015	0.000	0.000	0.000	0.000
146	A	163	PRO	0	0.035	0.022	18.533	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	164	THR	0	-0.063	-0.066	21.436	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.021	0.034	25.270	0.004	0.004	0.000	0.000	0.000	0.000
149	A	166	PRO	0	0.014	-0.019	28.225	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	167	GLU	-1	-0.844	-0.897	26.268	0.164	0.164	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.064	-0.030	22.385	0.011	0.011	0.000	0.000	0.000	0.000
152	A	169	ARG	1	1.007	0.978	24.431	-0.177	-0.177	0.000	0.000	0.000	0.000
153	A	170	ASN	0	-0.021	-0.009	20.563	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	171	LEU	0	0.051	0.018	22.494	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.011	-0.026	24.119	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	173	GLU	-1	-0.760	-0.864	27.334	0.095	0.095	0.000	0.000	0.000	0.000
157	A	174	TYR	0	-0.011	-0.014	23.360	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	175	PHE	0	-0.013	-0.029	26.967	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	176	VAL	0	-0.049	-0.014	28.923	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	177	ALA	0	-0.003	0.015	30.146	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.011	0.000	27.756	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.885	-0.931	30.602	0.043	0.043	0.000	0.000	0.000	0.000
163	A	180	VAL	0	0.004	-0.026	29.800	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	181	ASN	0	-0.008	-0.015	29.198	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.041	0.002	29.048	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	183	MET	0	-0.046	0.000	25.208	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.035	-0.026	24.521	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	185	GLN	0	0.006	0.006	24.871	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	186	LEU	0	0.029	0.021	22.584	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.013	-0.035	18.442	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.019	0.007	19.921	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	189	SER	0	0.003	-0.004	21.053	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	190	MET	0	-0.041	-0.010	16.650	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.037	-0.018	15.751	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.020	-0.007	17.568	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.805	-0.906	12.053	-0.473	-0.473	0.000	0.000	0.000	0.000
177	A	194	ARG	1	0.845	0.924	16.932	0.104	0.104	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.791	0.896	19.203	0.137	0.137	0.000	0.000	0.000	0.000
179	A	196	ILE	0	-0.019	-0.008	19.678	0.013	0.013	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.017	0.005	22.375	0.010	0.010	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.028	-0.009	22.978	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	ILE	0	0.051	0.014	26.250	0.004	0.004	0.000	0.000	0.000	0.000
183	A	200	SER	0	-0.032	-0.025	29.446	0.004	0.004	0.000	0.000	0.000	0.000
184	A	201	SER	0	-0.015	-0.037	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.829	0.941	32.247	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.077	0.036	28.495	0.002	0.002	0.000	0.000	0.000	0.000
187	A	204	SER	0	-0.022	-0.011	27.427	0.008	0.008	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.014	-0.046	27.279	0.007	0.007	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.016	0.030	25.711	0.006	0.006	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.006	-0.006	22.774	0.008	0.008	0.000	0.000	0.000	0.000
191	A	208	ALA	0	0.012	0.017	22.331	0.019	0.019	0.000	0.000	0.000	0.000
192	A	209	CYS	0	-0.038	-0.021	23.080	0.009	0.009	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.014	0.052	18.939	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	211	HIS	0	-0.017	-0.015	17.972	0.032	0.032	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.046	-0.032	18.396	0.021	0.021	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.028	-0.044	20.232	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	214	ALA	0	0.011	0.005	15.143	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.003	-0.004	15.382	0.005	0.005	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.070	-0.033	16.510	0.013	0.013	0.000	0.000	0.000	0.000
200	A	217	LEU	0	-0.004	0.006	13.230	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	218	TYR	0	-0.002	0.042	12.113	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	219	PRO	0	-0.076	-0.050	11.054	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	220	MET	0	-0.034	-0.007	9.215	0.007	0.007	0.000	0.000	0.000	0.000
204	A	221	TYR	0	0.027	0.002	7.515	0.250	0.250	0.000	0.000	0.000	0.000
205	A	222	TRP	0	0.016	0.009	9.520	-0.208	-0.208	0.000	0.000	0.000	0.000
206	A	223	GLN	0	-0.025	-0.020	6.338	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	224	HIS	0	0.004	0.016	9.517	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	225	ILE	0	0.031	0.009	12.305	0.108	0.108	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.017	-0.018	13.772	0.000	0.000	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.006	0.007	15.614	0.048	0.048	0.000	0.000	0.000	0.000
211	A	228	PRO	0	-0.028	-0.008	17.878	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.008	-0.016	20.927	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	230	LEU	0	-0.018	0.005	22.423	0.012	0.012	0.000	0.000	0.000	0.000
214	A	231	PRO	0	-0.025	-0.004	24.356	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	232	PRO	0	0.080	0.037	27.487	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	233	HIS	0	-0.009	-0.004	26.349	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	234	LEU	0	-0.010	0.000	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	235	LEU	0	0.044	0.011	25.645	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	236	ASP	-1	-0.831	-0.909	27.263	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.010	-0.002	21.041	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	238	CYS	0	-0.049	-0.012	22.829	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	239	CYS	0	-0.041	-0.012	25.020	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	ALA	0	-0.040	-0.003	20.297	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	241	PRO	0	0.072	0.034	21.058	0.001	0.001	0.000	0.000	0.000	0.000
225	A	242	MET	0	-0.042	0.002	16.500	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.043	0.016	15.427	0.037	0.037	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.038	-0.054	16.655	0.004	0.004	0.000	0.000	0.000	0.000
228	A	245	LEU	0	-0.020	0.005	17.063	0.007	0.007	0.000	0.000	0.000	0.000
229	A	246	ILE	0	0.028	0.008	18.744	0.029	0.029	0.000	0.000	0.000	0.000
230	A	247	GLY	0	0.021	0.014	21.490	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	248	ILE	0	-0.011	-0.008	24.294	0.002	0.002	0.000	0.000	0.000	0.000
232	A	249	HIS	0	0.110	0.053	27.664	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	250	SER	0	-0.004	-0.036	30.695	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	251	SER	0	-0.029	-0.029	33.725	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	252	LEU	0	-0.007	-0.012	30.171	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.009	0.000	31.366	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	254	GLU	-1	-0.873	-0.925	33.228	0.005	0.005	0.000	0.000	0.000	0.000
238	A	255	ARG	1	0.767	0.854	33.756	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.002	0.000	28.904	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.832	0.883	31.814	0.005	0.005	0.000	0.000	0.000	0.000
241	A	258	ASN	0	-0.035	0.000	33.814	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.805	0.902	30.876	0.018	0.018	0.000	0.000	0.000	0.000
243	A	260	SER	0	0.016	0.003	32.058	0.001	0.001	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.048	-0.020	27.780	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.829	-0.921	25.030	-0.147	-0.147	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.901	-0.938	26.613	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	264	VAL	0	-0.021	-0.027	25.099	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.078	-0.025	24.397	0.007	0.007	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.006	0.001	25.808	0.005	0.005	0.000	0.000	0.000	0.000
250	A	267	LEU	0	0.004	0.005	27.311	0.000	0.000	0.000	0.000	0.000	0.000
251	A	268	ASN	0	0.032	0.017	29.248	0.011	0.011	0.000	0.000	0.000	0.000
252	A	269	VAL	0	0.032	-0.015	28.724	0.000	0.000	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.789	-0.840	31.892	0.051	0.051	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.032	-0.043	35.209	0.000	0.000	0.000	0.000	0.000	0.000
255	A	272	ASN	0	-0.004	0.008	32.335	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	273	THR	0	0.001	0.027	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	274	LEU	0	0.020	0.010	27.524	0.001	0.001	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.872	-0.919	30.807	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	276	SER	0	0.051	-0.001	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	277	PRO	0	0.010	0.033	28.274	0.005	0.005	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.025	0.007	25.153	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	279	SER	0	-0.019	-0.020	28.346	0.009	0.009	0.000	0.000	0.000	0.000
263	A	280	ASP	-1	-0.761	-0.861	23.539	-0.077	-0.077	0.000	0.000	0.000	0.000
264	A	281	LEU	0	-0.021	-0.023	25.303	0.002	0.002	0.000	0.000	0.000	0.000
265	A	282	ASN	0	-0.037	-0.021	26.749	0.008	0.008	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.034	-0.019	24.377	0.006	0.006	0.000	0.000	0.000	0.000
267	A	284	LEU	0	-0.033	0.001	21.418	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	285	PRO	0	0.039	0.016	24.206	0.003	0.003	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.062	0.019	27.170	0.006	0.006	0.000	0.000	0.000	0.000
270	A	287	ASP	-1	-0.909	-0.946	28.536	0.017	0.017	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.017	0.007	23.315	0.009	0.009	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.037	0.035	26.261	0.010	0.010	0.000	0.000	0.000	0.000
273	A	290	SER	0	-0.036	-0.031	27.881	0.007	0.007	0.000	0.000	0.000	0.000
274	A	291	ALA	0	-0.003	0.006	28.287	0.005	0.005	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.025	-0.007	23.705	0.007	0.007	0.000	0.000	0.000	0.000
276	A	293	LYS	1	0.913	0.943	27.620	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	294	ASN	0	-0.035	-0.027	30.449	0.002	0.002	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.844	0.932	27.986	-0.095	-0.095	0.000	0.000	0.000	0.000
279	A	296	LEU	0	0.011	0.013	26.435	0.005	0.005	0.000	0.000	0.000	0.000
280	A	297	LYS	1	0.997	0.999	30.566	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	298	LYS	1	0.832	0.940	33.557	-0.067	-0.067	0.000	0.000	0.000	0.000
282	A	299	GLN	0	0.099	0.027	34.431	0.008	0.008	0.000	0.000	0.000	0.000
283	A	300	SER	0	0.052	0.016	35.012	0.002	0.002	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.080	-0.035	29.255	0.009	0.009	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.023	0.018	30.165	0.008	0.008	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.022	0.011	31.348	0.001	0.001	0.000	0.000	0.000	0.000
287	A	304	GLY	0	0.045	0.020	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	305	ASP	-1	-0.770	-0.848	24.116	0.169	0.169	0.000	0.000	0.000	0.000
289	A	306	GLY	0	-0.001	-0.005	25.271	0.001	0.001	0.000	0.000	0.000	0.000
290	A	307	VAL	0	0.081	0.028	24.639	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	308	ALA	0	0.064	0.034	20.953	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.790	0.873	21.554	-0.168	-0.168	0.000	0.000	0.000	0.000
293	A	310	ALA	0	-0.072	-0.053	23.190	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	311	PHE	0	0.059	0.025	20.212	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	312	LEU	0	0.018	0.024	17.331	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	313	ARG	1	0.908	0.944	19.568	-0.108	-0.108	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.011	0.013	21.585	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	315	GLN	0	0.088	0.049	14.666	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	316	ALA	0	-0.048	-0.023	17.734	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	317	ALA	0	-0.033	-0.020	19.190	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	318	LEU	0	-0.035	-0.003	18.830	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	319	PHE	0	0.068	0.022	14.496	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	320	GLY	0	0.011	0.006	16.189	0.016	0.016	0.000	0.000	0.000	0.000
304	A	321	SER	0	-0.057	-0.040	18.212	0.019	0.019	0.000	0.000	0.000	0.000
305	A	322	TYR	0	0.008	0.004	12.136	0.035	0.035	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.858	0.933	15.662	-0.154	-0.154	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.838	-0.879	16.420	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.048	0.021	12.584	0.010	0.010	0.000	0.000	0.000	0.000
309	A	335	THR	0	-0.079	-0.059	11.251	-0.042	-0.042	0.000	0.000	0.000	0.000
310	A	336	PHE	0	0.038	0.029	11.657	0.053	0.053	0.000	0.000	0.000	0.000
311	A	337	CYS	0	0.005	0.012	13.337	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.836	-0.926	13.008	-0.353	-0.353	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.927	-0.974	17.019	-0.144	-0.144	0.000	0.000	0.000	0.000
314	A	340	SER	0	-0.111	-0.090	19.842	0.011	0.011	0.000	0.000	0.000	0.000
315	A	341	PHE	0	-0.025	-0.002	16.193	0.018	0.018	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.038	0.023	19.062	0.011	0.011	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.904	0.966	21.238	0.068	0.068	0.000	0.000	0.000	0.000
318	A	344	HIS	0	0.078	0.043	24.248	0.007	0.007	0.000	0.000	0.000	0.000
319	A	345	ARG	1	0.932	0.948	26.049	0.009	0.009	0.000	0.000	0.000	0.000
320	A	346	SER	0	-0.044	-0.016	28.014	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	347	SER	0	0.059	0.017	28.177	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	348	VAL	0	0.056	0.026	27.242	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	349	MET	0	0.011	0.016	23.120	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	350	LYS	1	0.860	0.953	23.434	0.095	0.095	0.000	0.000	0.000	0.000
325	A	351	GLN	0	0.011	0.001	23.393	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.039	0.028	18.072	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	353	LEU	0	-0.014	-0.010	18.884	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.827	-0.939	18.486	-0.140	-0.140	0.000	0.000	0.000	0.000
329	A	355	THR	0	-0.069	-0.036	19.342	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	356	ALA	0	0.003	-0.005	15.838	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	357	ILE	0	-0.031	-0.025	14.014	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	358	ASN	0	-0.050	-0.018	13.610	-0.084	-0.084	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.050	0.006	12.741	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.025	0.000	6.705	0.174	0.174	0.000	0.000	0.000	0.000
335	A	361	LEU	0	-0.056	-0.048	7.820	-0.198	-0.198	0.000	0.000	0.000	0.000
336	A	362	PHE	0	-0.001	-0.005	8.263	0.048	0.048	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.921	0.970	7.468	0.739	0.739	0.000	0.000	0.000	0.000
338	A	364	GLN	0	-0.006	-0.002	2.606	0.087	1.343	0.718	-0.524	-1.449	-0.003
339	A	365	PHE	0	-0.016	0.002	3.776	0.261	0.754	0.007	-0.193	-0.307	-0.001
340	A	366	ILE	0	-0.036	-0.014	6.397	0.512	0.512	0.000	0.000	0.000	0.000
341	A	367	ASP	-1	-0.813	-0.917	3.885	-0.774	-0.309	0.129	-0.134	-0.459	0.000
342	A	368	GLY	0	0.013	-0.010	3.041	-0.394	0.897	1.770	-1.393	-1.668	0.001
343	A	369	ARG	1	0.807	0.894	3.836	-0.443	-1.408	0.020	1.248	-0.303	-0.001
344	A	370	LEU	0	-0.005	-0.005	6.614	-0.232	-0.232	0.000	0.000	0.000	0.000
345	A	371	ALA	0	-0.018	0.004	3.850	-0.658	-0.350	0.023	-0.077	-0.254	0.000
346	A	372	LYS	1	0.849	0.925	4.832	-1.856	-1.856	0.000	0.000	0.000	0.000
347	A	373	LEU	0	-0.092	-0.032	8.660	-0.195	-0.195	0.000	0.000	0.000	0.000
348	A	374	ASN	0	-0.028	0.006	9.299	-0.186	-0.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)