FMO DATABASE

FMODB ID: ZYJLN

Calculation Name: 4S3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6K5

Base Structure: X-ray

Registration Date: 2023-06-20

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5626795.201743
FMO2-HF: Nuclear repulsion	5489513.874383
FMO2-HF: Total energy	-137281.32736
FMO2-MP2: Total energy	-137681.524967

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.
-25.57	-13.554	25.549	-11.878	-25.691	-0.042

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 : 0.067 / q_NPA : 0.054

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	LEU	0	0.011	0.001	2.470	-4.365	-0.786	2.229	-2.095	-3.713	0.012
4	A	4	TYR	0	-0.015	-0.071	1.810	-3.174	-0.240	12.195	-4.470	-10.659	-0.023
5	A	5	SER	0	0.031	0.003	3.514	-0.136	0.633	0.016	-0.180	-0.605	0.000
6	A	6	THR	0	-0.086	-0.032	5.572	0.415	0.415	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.034	0.007	7.951	0.212	0.212	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.064	0.039	10.743	0.185	0.185	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.066	-0.030	12.024	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.021	-0.009	12.075	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.038	0.018	8.146	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.792	-0.897	11.357	0.647	0.647	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.972	0.985	13.610	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.003	0.006	5.787	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.021	0.008	10.834	0.074	0.074	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.009	0.010	12.170	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.911	0.953	12.787	-0.378	-0.378	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.803	0.895	7.792	-0.871	-0.871	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.023	0.031	8.083	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.004	-0.020	12.045	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.012	-0.007	15.823	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.828	0.893	17.085	-0.431	-0.431	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.891	0.941	20.010	-0.235	-0.235	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.837	-0.937	22.646	0.280	0.280	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.006	-0.001	21.158	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.031	0.010	21.481	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.813	-0.891	24.104	0.198	0.198	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.840	0.932	24.892	-0.249	-0.249	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.045	0.016	25.163	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.825	0.911	26.893	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.952	0.975	29.332	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.025	0.026	29.731	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.031	-0.004	27.378	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.007	0.005	31.731	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.006	0.000	34.481	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.006	0.018	32.328	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.002	-0.013	34.946	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.059	-0.016	36.720	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.059	0.024	39.080	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.016	35.828	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.797	0.880	39.480	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.805	-0.882	42.292	0.091	0.091	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.882	0.953	43.680	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.017	-0.011	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.849	0.921	44.778	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.033	0.011	39.515	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.052	-0.017	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.812	0.890	36.286	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.010	0.005	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.024	0.000	31.525	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.846	0.909	26.850	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.080	0.020	25.527	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.027	0.017	21.621	0.009	0.009	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.036	-0.072	17.372	0.009	0.009	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.067	-0.019	19.552	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.029	-0.005	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.829	0.874	17.763	-0.379	-0.379	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.015	0.006	22.113	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.044	-0.055	16.795	0.021	0.021	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.003	-0.003	16.400	0.068	0.068	0.000	0.000	0.000	0.000
61	A	69	LEU	0	0.014	0.005	11.205	0.021	0.021	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.843	0.926	13.491	-0.743	-0.743	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.007	0.010	13.137	0.140	0.140	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.001	0.012	14.237	0.016	0.016	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.117	-0.050	15.555	0.056	0.056	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.681	-0.779	17.717	0.358	0.358	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.002	-0.035	19.934	0.003	0.003	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.791	-0.873	23.448	0.165	0.165	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.044	-0.029	26.301	0.009	0.009	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.034	0.032	29.704	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.011	-0.004	32.062	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	PHE	0	0.005	0.006	34.361	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.018	0.010	38.149	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.784	-0.890	41.390	0.065	0.065	0.000	0.000	0.000	0.000
75	A	83	CYS	0	-0.025	0.005	43.368	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.048	-0.022	38.909	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.894	0.931	43.197	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.001	0.002	42.739	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	87	TYR	0	0.010	-0.005	36.055	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.059	0.026	38.711	0.002	0.002	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.751	-0.860	40.727	0.057	0.057	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.035	0.016	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.831	0.923	35.353	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.008	0.002	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.873	0.920	41.348	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.770	0.878	33.292	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.063	0.017	37.962	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	GLH	0	-0.049	-0.055	39.037	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.037	0.016	38.299	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.010	-0.011	33.818	0.004	0.004	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.027	0.017	37.207	0.003	0.003	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.867	-0.897	39.778	0.070	0.070	0.000	0.000	0.000	0.000
93	A	101	MET	0	-0.036	-0.018	35.597	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.847	0.897	34.927	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.046	0.041	37.461	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	SER	0	0.011	0.007	39.213	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.034	-0.019	32.396	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.836	-0.900	36.692	0.087	0.087	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.015	-0.012	38.538	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.037	-0.020	31.577	0.003	0.003	0.000	0.000	0.000	0.000
101	A	109	TRP	0	0.004	-0.013	31.259	0.007	0.007	0.000	0.000	0.000	0.000
102	A	110	GLN	0	-0.012	-0.004	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	111	ASN	0	-0.074	-0.029	39.210	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	112	PRO	0	0.011	0.029	34.512	0.007	0.007	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.008	-0.018	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.015	-0.002	31.975	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.020	-0.007	29.309	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.065	-0.041	25.972	0.023	0.023	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.889	0.951	26.035	-0.181	-0.181	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.003	0.016	27.643	0.015	0.015	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.040	-0.015	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.044	-0.003	27.808	0.008	0.008	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.003	0.029	23.581	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.799	-0.898	25.620	0.074	0.074	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.057	-0.049	26.171	0.013	0.013	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.001	-0.005	24.259	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.034	-0.008	24.893	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	PRO	0	0.057	0.018	27.621	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.025	-0.021	31.337	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.051	-0.023	28.596	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.004	0.031	30.691	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	130	GLN	0	-0.017	-0.031	24.402	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.027	0.010	26.968	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.876	0.916	18.234	-0.287	-0.287	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.025	-0.005	24.887	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.049	0.013	21.801	0.039	0.039	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.041	-0.054	22.453	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.016	-0.014	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.850	-0.885	21.635	0.232	0.232	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.009	0.004	20.702	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.827	-0.900	16.722	0.408	0.408	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.802	-0.886	16.738	0.581	0.581	0.000	0.000	0.000	0.000
133	A	141	TRP	0	0.010	-0.002	14.842	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.054	-0.022	19.724	0.035	0.035	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.781	-0.853	19.070	0.288	0.288	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.045	-0.041	22.113	0.015	0.015	0.000	0.000	0.000	0.000
137	A	145	SER	0	0.017	0.022	24.784	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.017	-0.012	27.090	0.007	0.007	0.000	0.000	0.000	0.000
139	A	147	VAL	0	0.026	0.000	28.653	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.013	0.028	31.854	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.001	-0.016	33.951	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	150	PHE	0	0.052	0.027	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.008	-0.014	37.597	0.008	0.008	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.002	0.005	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.010	0.007	34.271	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.008	0.011	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.028	-0.026	41.083	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.001	0.008	39.367	0.003	0.003	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.099	0.027	38.438	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.078	-0.024	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	GLY	0	0.064	0.031	33.661	0.011	0.011	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.040	-0.006	35.251	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.840	0.936	35.914	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.018	-0.001	35.197	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.988	0.994	38.268	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.060	0.024	39.199	0.001	0.001	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.080	0.046	39.934	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.006	0.022	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	TYR	0	-0.011	-0.024	32.527	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	SER	0	0.023	0.009	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.029	-0.044	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.008	0.013	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.014	0.007	35.115	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.014	-0.013	38.117	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.073	-0.046	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.020	0.018	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	CYS	0	-0.060	-0.022	33.068	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	GLN	0	-0.001	-0.006	30.573	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.035	0.009	28.555	0.005	0.005	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.006	-0.004	27.067	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.808	-0.869	28.148	0.074	0.074	0.000	0.000	0.000	0.000
172	A	180	HIS	0	-0.017	-0.033	30.554	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.061	0.033	26.960	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.044	0.030	29.089	0.007	0.007	0.000	0.000	0.000	0.000
175	A	183	CYS	0	-0.089	-0.043	30.199	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.025	0.007	30.310	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.044	-0.038	27.481	0.008	0.008	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.837	-0.907	28.438	0.140	0.140	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.006	0.013	30.117	0.010	0.010	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.765	0.870	23.684	-0.158	-0.158	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.911	0.966	25.290	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.064	-0.047	25.972	0.028	0.028	0.000	0.000	0.000	0.000
183	A	191	PHE	0	0.026	0.017	23.047	0.008	0.008	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.004	0.010	20.182	0.009	0.009	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.009	-0.003	22.775	0.046	0.046	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.029	-0.002	24.774	0.010	0.010	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.798	0.882	22.855	-0.241	-0.241	0.000	0.000	0.000	0.000
188	A	196	PRO	0	0.055	0.031	23.142	0.016	0.016	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.037	0.021	22.045	0.034	0.034	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.829	0.916	17.442	-0.382	-0.382	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.004	0.007	17.954	0.065	0.065	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.858	0.934	17.534	-0.297	-0.297	0.000	0.000	0.000	0.000
193	A	201	ASN	0	0.017	0.013	15.789	0.063	0.063	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.019	0.002	12.810	0.152	0.152	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.003	0.001	12.740	0.129	0.129	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.031	-0.009	12.469	0.091	0.091	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.001	-0.004	8.252	0.238	0.238	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.003	0.000	8.050	0.627	0.627	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.784	0.867	7.951	-0.697	-0.697	0.000	0.000	0.000	0.000
200	A	208	HIS	0	0.019	0.006	4.437	-1.164	-0.960	-0.001	-0.031	-0.173	0.000
201	A	209	TRP	0	0.003	-0.009	3.148	-0.191	1.250	0.194	-0.395	-1.241	-0.001
202	A	210	TYR	0	0.017	-0.019	3.626	-1.761	-1.312	0.012	-0.171	-0.290	-0.001
203	A	211	HIS	0	0.010	0.009	6.256	-0.516	-0.516	0.000	0.000	0.000	0.000
204	A	212	GLN	0	-0.036	-0.032	2.148	-0.858	-2.832	8.067	-1.769	-4.324	0.003
205	A	213	VAL	0	0.014	0.011	3.053	-2.559	-1.732	0.095	-0.212	-0.711	0.000
206	A	214	CYS	0	-0.048	-0.028	4.459	0.175	0.196	-0.001	-0.008	-0.012	0.000
207	A	215	LEU	0	-0.061	-0.015	6.080	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.018	-0.001	2.260	-1.966	0.383	1.583	-1.551	-2.382	-0.017
209	A	217	GLY	0	0.027	0.002	6.484	0.086	0.086	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.022	0.007	8.961	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	219	TRP	0	-0.042	-0.022	5.172	0.134	0.134	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.849	0.917	11.517	0.203	0.203	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.857	-0.932	12.492	0.015	0.015	0.000	0.000	0.000	0.000
214	A	222	THR	0	-0.035	-0.024	14.681	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.061	0.036	9.426	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.020	0.013	12.240	0.048	0.048	0.000	0.000	0.000	0.000
217	A	225	PRO	0	0.020	0.029	13.645	0.044	0.044	0.000	0.000	0.000	0.000
218	A	226	VAL	0	0.064	0.031	11.601	0.004	0.004	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.061	-0.058	13.838	0.041	0.041	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.047	0.025	15.382	0.006	0.006	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.053	0.024	9.651	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.757	-0.798	13.772	0.516	0.516	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.010	0.007	16.015	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.019	0.016	13.683	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	233	THR	0	0.001	-0.023	13.849	0.021	0.021	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.035	-0.015	15.941	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	235	PHE	0	0.017	0.011	19.398	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.042	0.016	16.718	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	237	TRP	0	0.024	-0.001	18.735	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.770	-0.860	20.653	0.163	0.163	0.000	0.000	0.000	0.000
231	A	239	GLN	0	-0.006	-0.002	22.155	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	240	GLY	0	-0.027	-0.026	21.590	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.108	-0.030	21.053	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.865	0.931	23.146	-0.162	-0.162	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.944	0.966	24.466	-0.195	-0.195	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.834	-0.928	23.813	0.257	0.257	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.034	-0.003	23.372	0.028	0.028	0.000	0.000	0.000	0.000
238	A	246	PHE	0	0.006	-0.025	17.101	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	247	SER	0	0.018	0.012	16.909	0.016	0.016	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.006	-0.005	13.125	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.065	0.043	11.709	0.082	0.082	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.725	-0.840	12.714	0.318	0.318	0.000	0.000	0.000	0.000
243	A	251	GLY	0	0.027	0.020	15.248	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.018	0.000	7.260	-0.058	-0.058	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.894	0.964	11.062	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.043	-0.026	12.515	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.026	-0.011	11.204	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.028	0.014	6.556	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	257	GLY	0	0.040	0.025	10.570	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.073	-0.051	14.012	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.023	0.012	9.677	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.047	0.040	11.995	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.049	-0.022	14.036	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	262	HIS	0	0.017	-0.002	14.663	0.032	0.032	0.000	0.000	0.000	0.000
255	A	263	GLN	0	0.038	0.013	17.467	0.023	0.023	0.000	0.000	0.000	0.000
256	A	264	HIS	0	0.006	0.010	20.535	0.020	0.020	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.056	-0.013	17.079	0.015	0.015	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.035	-0.017	21.206	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.000	0.007	20.933	0.005	0.005	0.000	0.000	0.000	0.000
260	A	268	PHE	0	0.023	0.007	23.957	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	TRP	0	-0.010	-0.033	21.244	0.002	0.002	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.001	0.000	28.481	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	VAL	0	-0.008	-0.003	29.557	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	272	ASN	0	0.009	-0.028	30.176	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	TYR	0	0.003	-0.020	28.091	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.007	-0.018	34.490	0.004	0.004	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.007	-0.016	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.794	-0.884	38.480	0.066	0.066	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.840	-0.906	40.612	0.049	0.049	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.047	0.008	40.954	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ALA	0	0.002	0.015	41.577	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.016	-0.022	36.080	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.039	0.022	36.578	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	GLN	0	0.029	0.028	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.033	-0.018	32.120	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.040	0.023	30.928	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.008	-0.018	32.528	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.865	0.932	33.942	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.005	-0.013	28.914	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.021	-0.024	28.092	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	289	LYS	1	0.851	0.923	29.429	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.807	0.915	24.833	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.010	-0.006	25.183	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.833	0.937	22.520	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.010	0.007	17.459	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.029	-0.018	20.592	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	ILE	0	-0.022	-0.020	17.545	0.007	0.007	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.003	0.004	21.977	0.005	0.005	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.676	-0.823	23.937	0.180	0.180	0.000	0.000	0.000	0.000
290	A	298	PRO	0	0.001	0.016	24.078	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	299	ALA	0	-0.052	-0.010	27.037	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	300	ASP	-1	-0.753	-0.849	28.142	0.090	0.090	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.016	0.023	28.334	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	THR	0	-0.039	-0.042	29.852	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	303	TRP	0	0.010	-0.006	22.070	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.722	-0.854	23.047	0.069	0.069	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.020	-0.019	19.173	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	306	GLY	0	-0.027	-0.012	18.548	0.005	0.005	0.000	0.000	0.000	0.000
299	A	307	ASN	0	0.003	-0.013	19.319	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.078	0.045	21.593	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	309	ALA	0	-0.023	-0.028	19.778	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	310	ALA	0	-0.036	0.003	20.744	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	311	TRP	0	-0.034	-0.020	16.290	0.022	0.022	0.000	0.000	0.000	0.000
304	A	312	HIS	0	0.041	0.012	13.631	0.020	0.020	0.000	0.000	0.000	0.000
305	A	313	TRP	0	-0.037	-0.050	12.656	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.821	-0.891	12.708	-0.288	-0.288	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.010	0.011	10.808	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.000	0.000	8.037	-0.171	-0.171	0.000	0.000	0.000	0.000
309	A	317	ALA	0	-0.036	-0.024	8.364	-0.109	-0.109	0.000	0.000	0.000	0.000
310	A	318	GLN	0	0.011	0.011	10.164	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.756	-0.838	2.539	-8.022	-6.770	1.161	-0.974	-1.439	-0.015
312	A	320	ALA	0	-0.040	-0.032	6.830	0.095	0.095	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.057	-0.033	8.029	0.139	0.139	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.033	-0.019	8.292	0.019	0.019	0.000	0.000	0.000	0.000
315	A	323	CYS	0	-0.057	-0.006	5.081	0.128	0.128	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.005	-0.041	6.507	0.308	0.308	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.902	-0.926	9.861	-0.358	-0.358	0.000	0.000	0.000	0.000
318	A	326	HIS	0	-0.026	-0.035	4.706	-0.935	-0.770	-0.001	-0.022	-0.142	0.000
319	A	327	PRO	0	0.038	0.008	6.522	0.332	0.332	0.000	0.000	0.000	0.000
320	A	328	CYS	0	-0.052	0.007	6.301	0.327	0.327	0.000	0.000	0.000	0.000
321	A	329	PHE	0	-0.048	-0.040	7.145	0.248	0.248	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.032	0.029	10.987	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.738	0.822	13.433	-0.203	-0.203	0.000	0.000	0.000	0.000
324	A	332	GLY	0	0.023	0.009	16.496	-0.031	-0.031	0.000	0.000	0.000	0.000
325	A	333	MET	0	-0.035	-0.016	18.765	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.031	0.023	15.929	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.883	-0.937	16.997	-0.055	-0.055	0.000	0.000	0.000	0.000
328	A	336	PRO	0	0.009	0.014	15.408	0.030	0.030	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.048	-0.024	13.156	0.027	0.027	0.000	0.000	0.000	0.000
330	A	338	GLN	0	0.018	0.008	16.090	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	339	SER	0	0.001	-0.004	16.764	0.051	0.051	0.000	0.000	0.000	0.000
332	A	340	TRP	0	-0.022	-0.005	17.603	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	341	LYS	1	0.910	0.949	20.234	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.058	0.021	23.206	0.007	0.007	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.023	-0.010	25.266	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.050	0.044	24.260	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.043	-0.006	19.219	0.010	0.010	0.000	0.000	0.000	0.000
338	A	346	PRO	0	0.064	0.020	17.904	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	347	ARG	1	0.882	0.934	21.245	-0.041	-0.041	0.000	0.000	0.000	0.000
340	A	348	ALA	0	0.014	0.002	24.257	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	349	GLY	0	0.052	0.041	25.247	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	350	CYS	0	-0.075	-0.031	25.928	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	SER	0	0.065	0.032	24.322	0.003	0.003	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.050	0.027	23.337	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	353	LEU	0	-0.046	-0.028	19.537	0.005	0.005	0.000	0.000	0.000	0.000
346	A	354	GLY	0	0.025	0.010	24.159	0.011	0.011	0.000	0.000	0.000	0.000
347	A	355	HIS	0	-0.049	0.003	20.871	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.033	0.028	26.298	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	357	ILE	0	0.041	0.008	25.935	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.036	-0.010	27.563	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.055	-0.019	31.433	-0.007	-0.007	0.000	0.000	0.000	0.000

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