FMO DATABASE

FMODB ID: ZNN8N

Calculation Name: 5YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5YAC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0Q0

Base Structure: X-ray

Registration Date: 2023-09-27

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4690179.438048
FMO2-HF: Nuclear repulsion	4559251.036786
FMO2-HF: Total energy	-130928.401262
FMO2-MP2: Total energy	-131315.776062

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.
-11.631	-3.123	7.776	-6.91	-9.374	-0.045

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 : -0.019 / q_NPA : 0.001

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	0.059	0.046	3.810	-0.374	2.437	-0.017	-1.488	-1.307	0.005
4	A	4	ALA	0	-0.022	-0.021	6.142	0.374	0.374	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.012	-0.004	8.499	0.113	0.113	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.821	0.910	11.165	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	-0.006	12.668	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.012	0.006	16.363	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.021	0.007	19.178	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.847	0.910	20.044	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.807	-0.903	20.995	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.006	0.012	18.686	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.812	-0.893	19.559	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.025	0.012	21.928	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.029	0.018	17.273	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.881	0.930	17.774	0.221	0.221	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.839	0.890	19.076	0.220	0.220	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.866	0.920	21.368	0.256	0.256	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.040	0.005	15.138	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.045	-0.022	19.030	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.805	-0.860	20.842	-0.272	-0.272	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.031	-0.014	19.035	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.021	19.981	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.005	0.008	15.351	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	0.006	14.485	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.816	-0.888	11.195	-1.497	-1.497	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.007	-0.010	12.356	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.024	-0.036	10.320	0.049	0.049	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.033	0.022	5.475	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.790	0.887	9.865	0.101	0.101	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.012	-0.008	9.890	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.889	0.953	8.073	-0.834	-0.834	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.865	0.919	11.046	-0.325	-0.325	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.759	-0.864	11.020	0.836	0.836	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.018	-0.012	14.883	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.001	-0.001	17.900	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.045	0.019	13.450	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.009	-0.007	14.014	0.071	0.071	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.010	0.014	7.781	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.005	-0.009	10.650	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.027	0.028	8.712	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.037	-0.035	9.809	0.283	0.283	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.861	0.920	9.805	0.576	0.576	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.005	0.007	10.962	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.032	0.025	10.001	0.093	0.093	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.006	-0.017	11.789	0.126	0.126	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.972	0.957	15.323	0.461	0.461	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.004	0.025	17.809	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.014	-0.015	15.568	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.782	-0.864	13.255	0.062	0.062	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.040	-0.021	9.934	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.015	-0.007	7.288	0.178	0.178	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.835	-0.927	2.397	-13.457	-10.748	4.490	-2.772	-4.427	-0.029
54	A	54	ALA	0	-0.034	-0.028	3.068	0.375	1.564	0.127	-0.413	-0.902	-0.003
55	A	55	GLU	-1	-0.897	-0.944	2.331	1.089	2.983	3.163	-2.534	-2.523	-0.018
56	A	56	LEU	0	-0.052	-0.025	3.271	-0.658	-0.753	0.013	0.297	-0.215	0.000
57	A	57	GLU	-1	-0.792	-0.886	5.502	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.006	0.001	7.174	0.079	0.079	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.040	-0.021	8.997	0.244	0.244	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.030	0.005	12.623	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.833	0.922	14.147	0.747	0.747	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.846	0.884	17.010	0.128	0.128	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.066	-0.013	19.960	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.019	0.014	21.588	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.032	0.002	23.997	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.045	0.003	24.866	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.874	0.921	17.635	0.317	0.317	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.797	-0.882	20.591	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.036	0.010	22.970	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.017	0.006	23.349	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.018	-0.022	25.848	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.036	0.028	26.948	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.050	0.019	24.887	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.022	0.002	26.977	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.830	-0.931	30.283	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.022	0.003	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.846	0.912	27.966	0.166	0.166	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.807	0.898	29.975	0.103	0.103	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.013	-0.013	28.275	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	0.028	27.012	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.002	-0.002	31.503	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.031	0.019	30.546	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.053	-0.016	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.002	-0.002	31.846	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.780	-0.860	37.114	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.010	-0.011	34.836	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.006	-0.001	38.891	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.036	0.023	41.875	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.011	0.026	39.033	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.023	0.022	39.386	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.004	0.001	36.481	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.011	0.008	38.446	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.019	0.006	34.475	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.818	-0.904	38.534	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.014	0.010	36.136	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.020	0.005	36.581	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.766	-0.881	39.326	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.776	-0.870	38.098	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.033	-0.027	33.760	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.817	0.908	36.436	0.051	0.051	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.009	0.010	38.179	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.042	0.008	30.939	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.008	0.004	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.864	0.925	35.517	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.823	-0.902	27.820	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.005	-0.006	30.809	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.018	-0.002	31.734	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.889	0.936	28.400	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.052	0.020	27.383	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.034	-0.014	28.480	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.000	-0.007	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.894	-0.926	25.440	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.023	-0.014	24.768	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.093	-0.034	27.013	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.919	0.959	26.867	0.053	0.053	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.025	0.013	31.252	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.033	-0.003	33.715	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.822	0.905	35.120	0.041	0.041	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.016	0.039	37.815	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.012	-0.008	34.951	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.006	-0.023	38.411	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.017	-0.002	39.562	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.858	0.920	41.208	0.082	0.082	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.009	44.095	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.058	-0.030	46.459	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.918	0.963	50.180	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.018	-0.019	53.268	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.803	-0.870	56.620	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.010	0.006	59.961	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.845	-0.887	62.161	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.025	0.011	58.025	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.821	0.881	54.696	0.040	0.040	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.023	-0.017	54.838	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.779	0.861	45.669	0.058	0.058	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.900	-0.950	48.457	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.031	-0.024	44.628	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.070	0.049	43.026	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.034	0.012	40.172	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.077	-0.035	36.307	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	-0.005	35.254	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.013	0.011	37.040	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.868	-0.958	37.928	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.040	-0.020	41.334	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.002	0.013	42.692	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.006	-0.015	44.762	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.809	-0.873	47.144	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.000	-0.033	43.498	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.011	-0.012	45.253	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.028	0.007	42.111	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.935	0.960	41.980	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.746	-0.875	43.144	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.003	0.013	44.825	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.005	0.010	46.141	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.033	-0.018	47.662	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.845	0.904	46.954	0.038	0.038	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.018	0.008	48.027	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.775	0.891	48.566	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.011	0.013	47.394	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.705	-0.833	48.984	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.019	-0.018	44.687	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.017	-0.002	47.965	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.813	0.926	49.803	0.031	0.031	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.011	0.002	51.880	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.002	0.011	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.026	-0.006	45.187	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.004	-0.011	43.852	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.001	0.013	41.447	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.818	0.882	38.387	0.107	0.107	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.028	0.020	42.996	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.004	0.017	43.545	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.025	0.007	42.488	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.719	-0.816	45.574	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.808	0.896	46.970	0.074	0.074	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.010	0.014	47.326	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.694	0.792	49.239	0.080	0.080	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.042	0.016	50.866	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.024	0.015	52.442	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.905	0.939	48.726	0.087	0.087	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.035	0.009	54.110	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.003	0.009	56.931	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.097	-0.064	59.073	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.834	-0.939	60.244	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.025	-0.001	63.155	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.806	-0.878	61.236	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.044	0.019	65.611	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.044	-0.029	60.666	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.045	0.008	63.847	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.808	-0.899	57.678	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.004	0.001	60.869	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.011	-0.007	57.886	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.032	0.031	56.870	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.014	0.002	54.872	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.048	-0.034	51.376	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.056	0.028	54.602	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.097	-0.041	50.325	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.018	0.008	52.108	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.059	-0.009	54.322	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.043	-0.017	54.486	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.042	-0.017	50.686	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.023	0.000	54.253	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.025	0.031	57.517	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.770	0.896	54.720	0.044	0.044	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.784	0.905	56.735	0.057	0.057	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.029	0.022	60.021	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.944	-0.954	62.901	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.038	-0.020	66.124	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.041	-0.017	60.654	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.053	0.023	64.016	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.022	-0.024	60.452	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	CYS	0	0.008	0.024	62.175	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.839	-0.919	58.218	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.048	0.015	60.598	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.037	-0.023	56.269	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.070	0.026	60.173	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.010	-0.007	56.254	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.045	-0.018	56.176	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.064	0.034	57.213	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.924	0.973	55.548	0.027	0.027	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.064	-0.084	53.338	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.011	0.026	55.990	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.870	-0.935	57.775	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.892	-0.941	54.819	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	223	ASN	0	0.001	-0.015	52.652	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.056	0.037	55.492	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.918	0.972	56.780	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.062	-0.019	50.833	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.055	-0.063	52.163	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.852	0.941	54.969	0.028	0.028	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.011	0.010	57.699	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.016	-0.004	60.374	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.018	61.644	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.007	-0.014	60.213	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.017	0.016	63.569	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.016	-0.002	62.535	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.010	-0.003	64.104	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.026	-0.019	63.332	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.038	0.019	65.582	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.815	-0.882	65.772	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.016	-0.015	63.614	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.771	0.852	66.715	0.039	0.039	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.918	-0.950	69.442	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.039	-0.015	67.464	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.827	-0.894	70.912	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.033	-0.002	69.120	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.794	0.871	71.578	0.035	0.035	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.027	-0.009	66.584	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.792	-0.878	66.455	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.795	0.895	60.494	0.052	0.052	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.043	0.032	62.755	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.042	-0.014	56.508	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	MET	0	0.028	0.020	58.814	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.025	-0.009	52.816	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.008	55.688	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.012	-0.006	52.537	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.907	0.959	55.395	0.058	0.058	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.029	-0.006	56.893	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.045	0.037	59.297	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.007	-0.019	60.101	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.882	-0.928	63.156	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.013	-0.026	63.699	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.021	-0.003	63.341	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.759	-0.850	66.310	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.016	0.009	68.704	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.008	-0.008	65.439	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.020	-0.016	67.400	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.012	-0.005	69.723	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	CYS	0	-0.036	-0.006	68.886	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.055	-0.013	65.990	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.020	-0.004	70.132	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.779	-0.854	70.742	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.024	0.030	69.727	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.016	0.008	66.766	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.075	-0.051	61.230	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.035	0.025	61.757	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.043	-0.047	56.914	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.008	-0.030	58.608	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.033	-0.043	52.357	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.042	0.021	54.704	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.052	-0.023	49.624	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.055	0.047	53.127	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.017	-0.008	52.590	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.778	-0.874	47.281	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.005	51.414	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.788	-0.895	53.340	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.071	-0.017	51.865	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.011	-0.043	51.996	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.046	0.025	57.626	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	TRP	0	0.022	0.012	60.793	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.007	0.008	57.458	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.025	-0.026	59.689	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.936	-0.957	63.187	-0.055	-0.055	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.839	0.907	64.926	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.002	-0.006	62.359	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.817	0.878	65.808	0.058	0.058	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.871	-0.921	68.950	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.014	-0.014	67.672	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.036	-0.015	69.956	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.011	-0.005	71.824	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.817	0.911	73.757	0.041	0.041	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.019	-0.023	72.150	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.010	0.022	75.928	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.022	-0.008	71.870	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.854	0.908	69.167	0.051	0.051	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.014	0.010	66.874	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.831	-0.896	64.885	-0.058	-0.058	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.031	-0.010	59.454	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.018	-0.006	59.207	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.004	-0.004	56.011	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.922	0.979	54.708	0.078	0.078	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.869	0.932	47.304	0.089	0.089	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.026	0.013	46.722	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.045	-0.019	47.090	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.904	0.948	43.267	0.088	0.088	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.017	0.028	41.535	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.036	-0.037	44.750	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.007	0.010	42.581	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.034	0.023	43.314	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.915	0.947	45.986	0.095	0.095	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.015	-0.023	47.695	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.024	-0.028	45.548	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.027	-0.022	48.727	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.018	-0.004	49.862	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.018	0.001	52.565	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.031	-0.018	54.122	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.744	-0.809	55.708	-0.071	-0.071	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.008	-0.018	58.780	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.950	0.985	62.533	0.055	0.055	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.010	-0.022	65.511	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.008	0.000	68.901	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	PHE	0	-0.092	-0.082	72.112	0.000	0.000	0.000	0.000	0.000	0.000

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