FMO DATABASE

FMODB ID: LN879

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5727666.203412
FMO2-HF: Nuclear repulsion	5587371.742468
FMO2-HF: Total energy	-140294.460945
FMO2-MP2: Total energy	-140699.554339

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.
-14.945	-10.635	4.256	-2.134	-6.437	0.023

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 : 0.002 / 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	4	CYS	0	-0.006	0.018	3.838	-0.511	1.175	-0.015	-0.713	-0.958	0.000
4	A	5	ARG	1	0.852	0.912	4.830	1.626	1.701	-0.001	-0.009	-0.065	0.000
5	A	6	THR	0	0.013	-0.004	7.474	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.858	0.925	6.967	-0.291	-0.291	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.027	-0.022	7.177	-0.313	-0.313	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.032	-0.017	9.042	-0.246	-0.246	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.006	0.020	12.159	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.874	-0.939	14.202	0.369	0.369	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.856	0.919	17.350	-0.271	-0.271	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.004	-0.018	18.194	0.053	0.053	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.039	-0.003	19.960	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.805	-0.891	18.216	0.403	0.403	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.035	-0.017	21.375	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.029	-0.010	24.434	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.012	0.007	27.271	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.958	0.985	29.731	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.007	-0.005	30.284	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.891	0.934	33.648	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	22	CYS	0	0.008	0.020	35.559	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.009	-0.008	37.484	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.010	-0.013	39.460	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.018	-0.010	40.371	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.833	-0.900	34.773	0.047	0.047	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.071	-0.034	37.664	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.881	-0.929	38.592	0.042	0.042	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.778	-0.865	33.049	0.076	0.076	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.089	-0.044	32.471	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.013	0.019	34.175	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.016	-0.008	31.055	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.055	-0.024	34.074	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.029	0.010	31.574	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.847	0.926	29.428	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.010	0.037	28.303	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.043	0.010	26.672	0.016	0.016	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.880	-0.965	29.678	0.096	0.096	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.931	-0.965	29.721	0.123	0.123	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.031	-0.010	22.593	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.079	0.017	26.603	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.898	-0.938	20.875	0.194	0.194	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.026	-0.014	24.459	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.890	-0.926	21.994	0.111	0.111	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.021	0.000	19.219	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.060	-0.030	23.378	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.000	0.007	26.961	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.043	-0.038	23.301	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.015	-0.006	22.966	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.027	-0.001	25.382	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.841	0.898	27.480	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.014	-0.016	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.064	-0.026	25.993	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.001	-0.004	28.397	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.007	0.017	26.896	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.036	-0.038	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.766	-0.882	32.527	0.042	0.042	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.027	-0.001	35.161	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.836	-0.899	37.501	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.792	0.899	38.594	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.032	-0.010	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.014	0.015	37.917	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.012	-0.036	38.958	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.023	-0.007	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.061	-0.013	34.664	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.042	0.015	36.423	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.002	0.003	35.728	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.026	-0.016	31.355	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.021	-0.008	27.847	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.006	-0.002	25.226	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.023	-0.017	19.790	0.016	0.016	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.131	0.088	20.401	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.016	-0.023	14.532	0.034	0.034	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.008	0.025	17.045	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.019	-0.010	11.424	0.108	0.108	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.759	-0.855	10.358	0.961	0.961	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.049	0.012	11.416	0.034	0.034	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.847	-0.888	6.702	1.060	1.060	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.069	-0.035	6.264	0.958	0.958	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.863	0.932	2.674	-15.587	-13.711	0.731	-1.223	-1.384	0.021
80	A	81	GLN	0	0.004	-0.004	8.975	-0.363	-0.363	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.888	0.940	12.249	-0.407	-0.407	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.004	-0.013	13.057	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.083	0.035	17.644	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.058	-0.020	18.558	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.001	0.001	23.465	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.877	0.926	26.942	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.022	0.025	30.551	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.021	-0.017	32.950	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.024	-0.014	36.729	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.037	-0.009	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.004	-0.002	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.055	0.025	36.305	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.009	-0.006	36.152	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.055	-0.011	30.163	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.022	0.006	31.038	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.011	-0.021	25.063	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.001	0.005	22.849	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.012	0.014	19.236	0.013	0.013	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.009	-0.030	18.242	0.013	0.013	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.022	-0.021	11.840	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.025	0.002	13.508	0.110	0.110	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.019	0.021	13.616	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.017	-0.022	16.423	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.058	0.033	17.552	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.838	-0.915	22.185	0.236	0.236	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.032	-0.006	23.444	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.052	0.000	20.266	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.009	-0.024	23.754	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.878	0.940	27.580	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.043	0.037	26.692	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.024	0.010	26.423	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.042	-0.021	30.176	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.012	-0.003	32.625	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.043	0.013	29.626	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.015	-0.009	33.944	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.854	-0.906	36.008	0.089	0.089	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.020	-0.007	36.593	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.033	-0.016	35.253	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.067	-0.028	39.266	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.793	0.882	41.560	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.918	-0.952	42.723	0.066	0.066	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.006	0.017	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.926	-0.978	39.159	0.093	0.093	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.002	0.004	38.626	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.779	-0.896	38.069	0.099	0.099	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.047	-0.002	34.421	0.010	0.010	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.020	-0.011	33.912	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.866	-0.903	33.929	0.106	0.106	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.076	-0.048	30.864	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.040	-0.016	29.146	0.014	0.014	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.844	0.895	29.018	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.013	0.008	29.727	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.014	-0.006	24.366	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.026	0.013	23.636	0.015	0.015	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.033	-0.020	24.428	0.018	0.018	0.000	0.000	0.000	0.000
136	A	137	HIS	0	-0.040	0.000	23.897	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.015	0.016	21.787	0.022	0.022	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.040	0.010	16.384	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.010	0.014	19.417	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.874	0.920	14.056	-0.489	-0.489	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.006	0.004	18.756	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.000	0.002	21.885	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.006	0.006	24.640	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	161	GLY	0	0.039	0.019	17.476	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	162	LEU	0	-0.062	-0.038	18.146	0.021	0.021	0.000	0.000	0.000	0.000
146	A	163	PRO	0	0.015	0.017	18.304	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	164	THR	0	-0.050	-0.061	21.147	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.018	0.039	24.990	0.006	0.006	0.000	0.000	0.000	0.000
149	A	166	PRO	0	0.021	-0.006	28.107	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	167	GLU	-1	-0.854	-0.907	26.364	0.158	0.158	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.045	-0.038	22.173	0.013	0.013	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.982	0.974	24.278	-0.173	-0.173	0.000	0.000	0.000	0.000
153	A	170	ASN	0	0.004	0.000	20.629	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	171	LEU	0	0.053	0.017	22.135	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.004	-0.012	23.878	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	173	GLU	-1	-0.772	-0.852	27.142	0.104	0.104	0.000	0.000	0.000	0.000
157	A	174	TYR	0	-0.002	-0.003	23.284	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	175	PHE	0	-0.018	-0.025	26.861	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	176	VAL	0	-0.046	-0.020	28.695	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	177	ALA	0	-0.004	0.017	30.159	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.016	-0.004	27.629	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.804	-0.884	30.422	0.045	0.045	0.000	0.000	0.000	0.000
163	A	180	VAL	0	0.022	-0.008	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	181	ASN	0	-0.076	-0.057	29.372	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.033	-0.001	29.165	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	183	MET	0	-0.062	-0.012	25.333	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.024	-0.017	24.539	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	GLN	0	0.018	0.011	24.768	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	186	LEU	0	0.032	0.021	22.788	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.015	-0.032	18.328	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.026	0.008	19.947	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	189	SER	0	-0.002	-0.020	20.993	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	190	MET	0	-0.046	-0.016	16.675	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.054	-0.025	15.999	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.024	-0.011	17.713	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.792	-0.884	12.295	-0.444	-0.444	0.000	0.000	0.000	0.000
177	A	194	ARG	1	0.843	0.914	17.152	0.095	0.095	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.769	0.880	19.277	0.118	0.118	0.000	0.000	0.000	0.000
179	A	196	ILE	0	-0.042	-0.015	19.582	0.007	0.007	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.028	0.016	21.877	0.016	0.016	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.011	-0.010	22.894	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	199	ILE	0	0.040	0.010	26.025	0.004	0.004	0.000	0.000	0.000	0.000
183	A	200	SER	0	-0.026	-0.037	29.323	0.002	0.002	0.000	0.000	0.000	0.000
184	A	201	SER	0	0.010	-0.018	31.380	0.001	0.001	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.804	0.925	31.650	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.073	0.034	28.100	0.003	0.003	0.000	0.000	0.000	0.000
187	A	204	SER	0	-0.019	-0.016	26.968	0.011	0.011	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.025	-0.048	26.716	0.008	0.008	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.034	0.026	25.483	0.005	0.005	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.003	-0.011	22.500	0.010	0.010	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.022	0.000	21.925	0.021	0.021	0.000	0.000	0.000	0.000
192	A	209	CYS	0	-0.036	-0.016	22.769	0.003	0.003	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.003	0.042	18.487	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	211	HIS	0	-0.005	-0.009	17.474	0.039	0.039	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.028	-0.016	18.081	0.018	0.018	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.036	-0.051	20.083	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	214	ALA	0	0.023	0.013	14.951	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.014	-0.005	15.291	0.007	0.007	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.063	-0.035	16.357	0.003	0.003	0.000	0.000	0.000	0.000
200	A	217	LEU	0	0.007	0.017	13.247	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	218	TYR	0	-0.001	0.038	12.401	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	219	PRO	0	-0.065	-0.051	11.349	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	220	MET	0	-0.031	-0.001	9.249	0.011	0.011	0.000	0.000	0.000	0.000
204	A	221	TYR	0	0.017	-0.004	7.470	0.265	0.265	0.000	0.000	0.000	0.000
205	A	222	TRP	0	0.036	0.016	9.578	-0.227	-0.227	0.000	0.000	0.000	0.000
206	A	223	GLN	0	-0.039	-0.025	5.971	0.056	0.056	0.000	0.000	0.000	0.000
207	A	224	HIS	0	0.002	0.009	9.088	0.071	0.071	0.000	0.000	0.000	0.000
208	A	225	ILE	0	0.036	0.013	11.956	0.143	0.143	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.016	-0.020	13.553	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.011	0.004	15.404	0.048	0.048	0.000	0.000	0.000	0.000
211	A	228	PRO	0	-0.012	-0.010	17.600	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	229	VAL	0	-0.014	-0.019	20.639	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	230	LEU	0	-0.026	0.003	22.230	0.018	0.018	0.000	0.000	0.000	0.000
214	A	231	PRO	0	-0.011	-0.002	24.491	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	232	PRO	0	0.063	0.030	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	233	HIS	0	0.000	0.006	26.378	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	234	LEU	0	-0.008	-0.007	22.982	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	235	LEU	0	0.020	0.009	25.299	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	236	ASP	-1	-0.799	-0.890	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.012	-0.003	20.400	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	238	CYS	0	-0.059	-0.018	22.481	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	239	CYS	0	-0.044	-0.014	24.670	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	240	ALA	0	-0.027	-0.002	19.791	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	241	PRO	0	0.060	0.037	20.674	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	242	MET	0	-0.039	0.001	15.982	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.037	0.011	15.463	0.038	0.038	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.045	-0.058	16.259	0.015	0.015	0.000	0.000	0.000	0.000
228	A	245	LEU	0	0.005	0.015	16.521	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	246	ILE	0	0.018	0.004	18.408	0.041	0.041	0.000	0.000	0.000	0.000
230	A	247	GLY	0	0.026	0.021	21.187	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	248	ILE	0	-0.012	-0.020	24.138	0.002	0.002	0.000	0.000	0.000	0.000
232	A	249	HIS	0	0.090	0.051	27.555	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	250	SER	0	-0.004	-0.031	30.626	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	251	SER	0	-0.017	-0.030	33.709	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	252	LEU	0	0.012	0.002	30.188	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.013	0.000	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	254	GLU	-1	-0.830	-0.892	33.183	0.018	0.018	0.000	0.000	0.000	0.000
238	A	255	ARG	1	0.779	0.848	33.181	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.006	0.005	28.639	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.851	0.884	31.453	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	258	ASN	0	-0.068	-0.021	33.559	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.823	0.914	30.638	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	260	SER	0	0.026	0.013	31.334	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.039	-0.027	27.386	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.828	-0.902	24.699	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.914	-0.958	26.747	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	264	VAL	0	-0.020	-0.016	24.568	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.043	-0.011	24.621	0.004	0.004	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.012	-0.008	25.741	0.006	0.006	0.000	0.000	0.000	0.000
250	A	267	LEU	0	0.000	-0.001	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	268	ASN	0	0.033	0.015	29.250	0.014	0.014	0.000	0.000	0.000	0.000
252	A	269	VAL	0	0.033	-0.008	28.628	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.789	-0.836	31.777	0.065	0.065	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.037	-0.033	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	272	ASN	0	-0.028	-0.025	32.445	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	273	THR	0	-0.006	0.030	34.162	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	274	LEU	0	0.004	0.005	28.038	0.003	0.003	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.848	-0.904	30.928	0.001	0.001	0.000	0.000	0.000	0.000
259	A	276	SER	0	0.008	-0.024	28.322	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	277	PRO	0	0.021	0.036	28.372	0.003	0.003	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.013	0.007	25.141	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	279	SER	0	-0.002	-0.006	28.454	0.008	0.008	0.000	0.000	0.000	0.000
263	A	280	ASP	-1	-0.723	-0.829	23.588	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	281	LEU	0	-0.024	-0.020	25.180	0.000	0.000	0.000	0.000	0.000	0.000
265	A	282	ASN	0	-0.041	-0.028	26.802	0.006	0.006	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.026	-0.014	24.592	0.005	0.005	0.000	0.000	0.000	0.000
267	A	284	LEU	0	-0.013	0.004	21.494	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	285	PRO	0	0.013	0.006	24.384	0.005	0.005	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.072	0.029	27.420	0.006	0.006	0.000	0.000	0.000	0.000
270	A	287	ASP	-1	-0.903	-0.938	28.638	0.013	0.013	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.020	0.013	23.478	0.009	0.009	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.012	0.012	26.454	0.009	0.009	0.000	0.000	0.000	0.000
273	A	290	SER	0	-0.042	-0.040	27.964	0.008	0.008	0.000	0.000	0.000	0.000
274	A	291	ALA	0	-0.003	-0.003	28.500	0.005	0.005	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.025	-0.001	23.845	0.007	0.007	0.000	0.000	0.000	0.000
276	A	293	LYS	1	0.919	0.957	27.806	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	294	ASN	0	-0.012	-0.015	30.577	0.002	0.002	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.844	0.926	27.968	-0.090	-0.090	0.000	0.000	0.000	0.000
279	A	296	LEU	0	-0.001	0.000	26.527	0.005	0.005	0.000	0.000	0.000	0.000
280	A	297	LYS	1	0.993	1.005	30.680	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	298	LYS	1	0.834	0.933	33.836	-0.065	-0.065	0.000	0.000	0.000	0.000
282	A	299	GLN	0	0.117	0.038	34.313	0.008	0.008	0.000	0.000	0.000	0.000
283	A	300	SER	0	0.026	0.015	35.019	0.001	0.001	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.078	-0.040	29.188	0.007	0.007	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.001	0.010	30.001	0.008	0.008	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.004	0.009	31.240	0.000	0.000	0.000	0.000	0.000	0.000
287	A	304	GLY	0	0.058	0.034	28.632	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	305	ASP	-1	-0.806	-0.873	23.941	0.156	0.156	0.000	0.000	0.000	0.000
289	A	306	GLY	0	0.003	0.007	25.162	0.000	0.000	0.000	0.000	0.000	0.000
290	A	307	VAL	0	0.083	0.024	24.539	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	308	ALA	0	0.058	0.037	20.883	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.813	0.865	21.696	-0.157	-0.157	0.000	0.000	0.000	0.000
293	A	310	ALA	0	-0.047	-0.022	23.710	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	311	PHE	0	0.077	0.026	20.370	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	312	LEU	0	0.021	0.027	17.152	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	313	ARG	1	0.868	0.928	19.542	-0.098	-0.098	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.034	0.024	21.685	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	315	GLN	0	0.081	0.047	14.572	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	316	ALA	0	-0.053	-0.035	17.652	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	317	ALA	0	-0.044	-0.030	19.229	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	318	LEU	0	-0.034	-0.007	19.011	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	319	PHE	0	0.069	0.031	14.744	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	320	GLY	0	-0.011	-0.003	16.193	0.014	0.014	0.000	0.000	0.000	0.000
304	A	321	SER	0	-0.023	-0.022	18.149	0.019	0.019	0.000	0.000	0.000	0.000
305	A	322	TYR	0	0.015	0.011	12.217	0.032	0.032	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.856	0.949	15.462	-0.121	-0.121	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.848	-0.900	16.489	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.051	0.027	12.626	0.007	0.007	0.000	0.000	0.000	0.000
309	A	335	THR	0	-0.089	-0.070	11.709	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	336	PHE	0	0.039	0.034	12.013	0.030	0.030	0.000	0.000	0.000	0.000
311	A	337	CYS	0	0.015	0.019	13.699	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.846	-0.924	12.633	-0.385	-0.385	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.920	-0.967	17.004	-0.151	-0.151	0.000	0.000	0.000	0.000
314	A	340	SER	0	-0.098	-0.085	20.292	0.013	0.013	0.000	0.000	0.000	0.000
315	A	341	PHE	0	-0.020	-0.009	16.160	0.015	0.015	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.048	0.024	19.375	0.011	0.011	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.908	0.975	21.489	0.073	0.073	0.000	0.000	0.000	0.000
318	A	344	HIS	0	0.026	0.015	24.331	0.008	0.008	0.000	0.000	0.000	0.000
319	A	345	ARG	1	0.934	0.952	25.991	0.012	0.012	0.000	0.000	0.000	0.000
320	A	346	SER	0	-0.034	-0.018	28.209	0.002	0.002	0.000	0.000	0.000	0.000
321	A	347	SER	0	0.033	0.013	28.163	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	348	VAL	0	0.070	0.035	27.065	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	349	MET	0	0.009	0.018	23.058	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	350	LYS	1	0.838	0.921	23.395	0.099	0.099	0.000	0.000	0.000	0.000
325	A	351	GLN	0	0.027	0.002	23.325	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.020	0.022	18.145	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	353	LEU	0	-0.001	0.003	18.750	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.812	-0.911	18.513	-0.148	-0.148	0.000	0.000	0.000	0.000
329	A	355	THR	0	-0.050	-0.037	19.261	-0.025	-0.025	0.000	0.000	0.000	0.000
330	A	356	ALA	0	-0.022	-0.013	15.990	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	357	ILE	0	-0.026	-0.028	13.901	-0.034	-0.034	0.000	0.000	0.000	0.000
332	A	358	ASN	0	-0.050	-0.018	13.465	-0.096	-0.096	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.049	0.013	12.948	-0.033	-0.033	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.015	-0.012	6.850	0.184	0.184	0.000	0.000	0.000	0.000
335	A	361	LEU	0	-0.051	-0.042	7.938	-0.260	-0.260	0.000	0.000	0.000	0.000
336	A	362	PHE	0	-0.006	-0.007	8.512	0.035	0.035	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.863	0.932	7.829	0.747	0.747	0.000	0.000	0.000	0.000
338	A	364	GLN	0	-0.011	-0.009	2.748	0.304	1.636	0.444	-0.482	-1.294	0.000
339	A	365	PHE	0	-0.012	-0.001	3.695	0.120	0.642	0.007	-0.225	-0.305	-0.001
340	A	366	ILE	0	-0.032	-0.014	6.252	0.583	0.583	0.000	0.000	0.000	0.000
341	A	367	ASP	-1	-0.785	-0.892	4.776	-0.635	-0.457	0.001	-0.031	-0.149	0.000
342	A	368	GLY	0	0.042	0.007	2.873	0.900	1.377	3.044	-1.949	-1.573	0.004
343	A	369	ARG	1	0.806	0.898	3.664	0.547	-1.647	0.011	2.593	-0.410	-0.001
344	A	370	LEU	0	-0.004	-0.003	7.095	-0.168	-0.168	0.000	0.000	0.000	0.000
345	A	371	ALA	0	-0.011	0.002	3.810	-0.647	-0.289	0.034	-0.095	-0.299	0.000
346	A	372	LYS	1	0.823	0.894	4.958	-1.829	-1.829	0.000	0.000	0.000	0.000
347	A	373	LEU	0	-0.091	-0.027	8.168	-0.244	-0.244	0.000	0.000	0.000	0.000
348	A	374	ASN	0	-0.034	-0.004	9.232	-0.241	-0.241	0.000	0.000	0.000	0.000

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