FMO DATABASE

FMODB ID: V5YV1

Calculation Name: 4ZEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: A

ChEMBL ID:

UniProt ID: G0SEE6

Base Structure: X-ray

Registration Date: 2023-06-22

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4855879.960896
FMO2-HF: Nuclear repulsion	4728277.428239
FMO2-HF: Total energy	-127602.532657
FMO2-MP2: Total energy	-127978.834112

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:10:PRO)

Summations of interaction energy for fragment #1(A:10:PRO)

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.
-5.645	1.078	0.67	-3.163	-4.231	-0.006

Interaction energy analysis for fragmet #1(A:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.013

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	12	LEU	0	0.129	0.080	3.816	-2.356	0.568	-0.022	-1.656	-1.247	0.003
4	A	13	ALA	0	0.020	0.019	6.002	0.334	0.334	0.000	0.000	0.000	0.000
5	A	14	THR	0	-0.011	-0.021	2.782	-1.628	-0.030	0.365	-0.838	-1.126	-0.008
6	A	15	TRP	0	-0.062	-0.026	4.035	-0.091	0.242	0.000	-0.047	-0.287	0.000
7	A	16	THR	0	0.014	-0.001	5.033	0.271	0.338	-0.001	-0.003	-0.062	0.000
8	A	17	LYS	1	0.906	0.945	7.944	0.442	0.442	0.000	0.000	0.000	0.000
9	A	18	SER	0	-0.004	-0.003	5.719	0.079	0.079	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.029	-0.002	8.384	0.099	0.099	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.926	0.952	10.490	0.307	0.307	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.901	-0.933	12.219	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	22	GLN	0	0.030	0.047	5.697	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.009	-0.009	11.158	0.008	0.008	0.000	0.000	0.000	0.000
15	A	24	LEU	0	0.065	0.028	11.623	0.012	0.012	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.795	-0.879	12.497	0.233	0.233	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.004	0.005	8.583	0.064	0.064	0.000	0.000	0.000	0.000
18	A	27	SER	0	0.012	0.006	7.975	0.111	0.111	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.014	0.011	8.738	0.003	0.003	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.837	-0.933	9.503	0.603	0.603	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.051	-0.042	4.302	0.212	0.319	-0.001	-0.005	-0.101	0.000
22	A	31	LEU	0	0.010	0.009	5.380	0.248	0.248	0.000	0.000	0.000	0.000
23	A	32	ILE	0	0.011	0.015	7.402	0.014	0.014	0.000	0.000	0.000	0.000
24	A	33	PHE	0	-0.060	-0.038	3.669	-0.369	-0.070	0.002	-0.036	-0.264	0.000
25	A	34	LEU	0	-0.011	-0.011	2.416	-0.727	0.000	0.322	-0.249	-0.800	-0.001
26	A	35	LEU	0	0.020	0.011	6.035	-0.165	-0.165	0.000	0.000	0.000	0.000
27	A	36	LYS	1	0.896	0.962	9.775	-0.741	-0.741	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.869	0.938	6.656	-1.105	-1.105	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.892	0.949	9.186	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	39	GLN	0	-0.052	-0.026	3.980	-0.408	0.260	0.005	-0.329	-0.344	0.000
31	A	40	VAL	0	-0.036	-0.006	6.727	-0.178	-0.178	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.060	-0.032	9.349	0.147	0.147	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.040	0.013	13.151	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.811	-0.903	16.129	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.901	-0.944	11.282	-0.531	-0.531	0.000	0.000	0.000	0.000
36	A	45	CYS	0	-0.031	-0.017	12.227	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.038	0.027	13.266	0.019	0.019	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.075	0.032	15.256	0.015	0.015	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.039	-0.021	10.186	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.009	0.002	12.166	0.029	0.029	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.069	0.041	14.566	0.021	0.021	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.045	0.007	12.199	0.025	0.025	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.039	-0.017	11.661	0.014	0.014	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.042	0.010	13.843	0.028	0.028	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.903	0.957	17.375	0.126	0.126	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.005	-0.012	13.567	0.018	0.018	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.037	-0.020	16.455	0.019	0.019	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.032	0.040	18.453	0.011	0.011	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.008	0.007	19.058	0.005	0.005	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.777	0.882	14.014	0.086	0.086	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.078	-0.040	19.640	0.015	0.015	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.932	0.956	21.017	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	62	TRP	0	0.014	0.010	24.237	0.008	0.008	0.000	0.000	0.000	0.000
54	A	63	HIS	0	0.002	-0.011	27.422	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.776	-0.874	30.919	0.009	0.009	0.000	0.000	0.000	0.000
56	A	65	VAL	0	0.107	0.035	30.441	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.874	-0.922	29.988	0.008	0.008	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.073	-0.055	28.219	0.006	0.006	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.037	-0.017	24.388	0.005	0.005	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.041	0.014	25.242	0.001	0.001	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.004	0.007	25.472	0.005	0.005	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.847	0.928	21.970	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.036	0.018	20.964	0.009	0.009	0.000	0.000	0.000	0.000
64	A	73	GLN	0	0.040	0.028	20.895	0.008	0.008	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.043	-0.029	20.833	0.011	0.011	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.037	-0.025	16.873	0.020	0.020	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.051	0.004	16.911	0.013	0.013	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.010	0.007	18.388	0.005	0.005	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.759	0.844	13.617	-0.235	-0.235	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.010	-0.020	11.723	0.035	0.035	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.031	0.016	14.828	0.006	0.006	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.933	0.970	17.132	-0.193	-0.193	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.075	-0.027	12.434	0.020	0.020	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.019	-0.016	13.610	0.020	0.020	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.019	0.024	15.516	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	85	HIS	0	0.036	0.014	14.817	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.876	-0.943	15.119	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.025	0.017	18.548	0.004	0.004	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.010	-0.001	17.739	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	ILE	0	0.008	0.000	14.770	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.031	0.005	18.269	0.001	0.001	0.000	0.000	0.000	0.000
82	A	91	ASN	0	0.037	0.010	21.616	0.009	0.009	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.010	-0.002	18.374	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.013	-0.001	19.210	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.797	0.884	21.558	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.816	0.890	23.797	0.059	0.059	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.016	-0.004	20.823	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.066	-0.033	24.173	0.003	0.003	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.058	0.025	26.567	0.002	0.002	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.003	0.008	25.214	0.000	0.000	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.034	-0.028	24.731	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.799	0.876	28.953	0.004	0.004	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.822	-0.906	31.888	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.801	-0.871	31.009	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.072	-0.026	32.841	0.001	0.001	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.040	-0.020	34.341	0.003	0.003	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.971	-0.990	37.638	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	107	ASN	0	0.003	0.005	35.415	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.780	0.861	32.052	0.041	0.041	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.061	-0.037	33.232	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.091	-0.068	35.656	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.818	-0.904	38.951	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	112	ASP	-1	-0.957	-0.978	40.962	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.015	-0.017	38.330	0.002	0.002	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.003	0.018	40.060	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.038	0.000	42.146	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.803	-0.903	45.516	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.018	0.005	46.098	0.000	0.000	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.048	-0.025	46.975	0.001	0.001	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.016	-0.040	43.498	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.780	-0.845	41.916	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	121	ILE	0	-0.023	-0.014	41.845	0.001	0.001	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.049	-0.019	42.549	0.001	0.001	0.000	0.000	0.000	0.000
114	A	149	SER	0	-0.046	-0.023	38.403	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LYS	1	0.858	0.893	37.607	0.006	0.006	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.013	0.012	38.252	0.003	0.003	0.000	0.000	0.000	0.000
117	A	152	MET	0	0.029	0.022	35.330	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	153	PHE	0	-0.034	-0.021	36.657	0.000	0.000	0.000	0.000	0.000	0.000
119	A	154	ASN	0	0.003	0.000	39.381	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	155	LEU	0	-0.003	-0.015	39.178	0.000	0.000	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.031	0.013	38.603	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.030	-0.041	35.189	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	158	VAL	0	-0.114	-0.024	33.769	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	178	GLN	0	-0.007	-0.018	28.135	0.001	0.001	0.000	0.000	0.000	0.000
125	A	179	PRO	0	-0.008	-0.001	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	180	PHE	0	0.054	0.031	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	181	SER	0	0.032	0.009	33.808	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	182	VAL	0	-0.012	0.015	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	183	HIS	0	-0.021	-0.018	28.150	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	184	ALA	0	0.010	0.007	29.785	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	185	LEU	0	0.050	0.037	29.123	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.842	0.916	23.215	0.033	0.033	0.000	0.000	0.000	0.000
133	A	187	SER	0	-0.041	-0.028	26.088	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	188	GLU	-1	-0.784	-0.865	27.055	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	189	VAL	0	0.016	0.006	24.518	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	190	MET	0	-0.101	-0.060	20.910	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.841	-0.907	23.109	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	192	GLY	0	0.071	0.042	25.382	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	193	ILE	0	-0.065	-0.052	19.784	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.935	-0.964	20.162	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	195	GLU	-1	-0.883	-0.926	22.132	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	196	ILE	0	-0.022	-0.002	21.297	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.078	-0.038	16.427	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	198	ASP	-1	-0.850	-0.937	20.264	-0.159	-0.159	0.000	0.000	0.000	0.000
145	A	199	GLU	-1	-0.889	-0.890	22.854	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	200	ILE	0	-0.071	-0.045	18.388	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	ASN	0	-0.064	-0.034	18.045	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	202	GLN	0	-0.053	-0.026	20.904	0.002	0.002	0.000	0.000	0.000	0.000
149	A	203	ALA	0	0.027	0.024	23.774	0.011	0.011	0.000	0.000	0.000	0.000
150	A	204	ASP	-1	-0.772	-0.873	22.943	-0.128	-0.128	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.907	-0.961	25.579	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	206	GLN	0	0.007	0.007	27.867	0.010	0.010	0.000	0.000	0.000	0.000
153	A	207	ILE	0	0.014	0.025	26.940	0.007	0.007	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.030	-0.029	29.451	0.007	0.007	0.000	0.000	0.000	0.000
155	A	209	SER	0	-0.119	-0.062	31.300	0.005	0.005	0.000	0.000	0.000	0.000
156	A	210	PHE	0	0.053	0.038	33.460	0.006	0.006	0.000	0.000	0.000	0.000
157	A	211	ALA	0	-0.006	-0.008	34.044	0.004	0.004	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.853	-0.914	36.014	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	213	ILE	0	0.024	0.017	39.191	0.003	0.003	0.000	0.000	0.000	0.000
160	A	214	GLN	0	0.024	0.024	36.661	0.004	0.004	0.000	0.000	0.000	0.000
161	A	215	ILE	0	-0.028	-0.002	35.950	0.002	0.002	0.000	0.000	0.000	0.000
162	A	216	HIS	0	0.009	-0.008	40.218	0.000	0.000	0.000	0.000	0.000	0.000
163	A	217	PRO	0	0.010	-0.018	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	218	GLY	0	-0.073	-0.026	44.515	0.002	0.002	0.000	0.000	0.000	0.000
165	A	219	ASP	-1	-0.737	-0.822	41.467	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	220	TYR	0	-0.036	-0.020	41.651	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	221	VAL	0	0.039	0.022	36.007	0.002	0.002	0.000	0.000	0.000	0.000
168	A	222	LEU	0	0.007	0.012	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	223	ALA	0	0.006	-0.004	31.535	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	224	TYR	0	0.031	0.003	30.014	0.000	0.000	0.000	0.000	0.000	0.000
171	A	225	GLN	0	0.006	0.017	26.247	0.002	0.002	0.000	0.000	0.000	0.000
172	A	226	PRO	0	-0.009	0.015	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	227	SER	0	0.081	0.031	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	228	LYS	1	0.884	0.894	19.586	0.171	0.171	0.000	0.000	0.000	0.000
175	A	229	THR	0	0.031	0.013	22.740	0.002	0.002	0.000	0.000	0.000	0.000
176	A	230	VAL	0	0.005	0.003	24.945	0.005	0.005	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.858	-0.908	23.446	-0.136	-0.136	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.868	0.910	20.115	0.180	0.180	0.000	0.000	0.000	0.000
179	A	233	PHE	0	0.050	0.033	27.350	0.005	0.005	0.000	0.000	0.000	0.000
180	A	234	LEU	0	0.001	-0.008	30.408	0.005	0.005	0.000	0.000	0.000	0.000
181	A	235	VAL	0	-0.025	-0.027	28.763	0.003	0.003	0.000	0.000	0.000	0.000
182	A	236	LYS	1	0.965	1.001	31.128	0.081	0.081	0.000	0.000	0.000	0.000
183	A	237	ALA	0	0.039	0.032	32.817	0.004	0.004	0.000	0.000	0.000	0.000
184	A	238	ALA	0	-0.017	-0.010	34.897	0.004	0.004	0.000	0.000	0.000	0.000
185	A	239	SER	0	-0.098	-0.050	35.149	0.002	0.002	0.000	0.000	0.000	0.000
186	A	240	LYS	1	0.807	0.884	37.083	0.061	0.061	0.000	0.000	0.000	0.000
187	A	241	ARG	1	0.803	0.911	39.476	0.051	0.051	0.000	0.000	0.000	0.000
188	A	242	ARG	1	0.998	0.992	40.243	0.036	0.036	0.000	0.000	0.000	0.000
189	A	243	PHE	0	-0.033	-0.033	35.697	0.003	0.003	0.000	0.000	0.000	0.000
190	A	244	THR	0	0.031	0.015	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	245	VAL	0	0.016	0.019	33.537	0.001	0.001	0.000	0.000	0.000	0.000
192	A	246	ILE	0	-0.030	-0.024	36.914	0.000	0.000	0.000	0.000	0.000	0.000
193	A	247	LEU	0	-0.016	0.003	30.392	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	248	ALA	0	-0.007	-0.007	33.244	0.003	0.003	0.000	0.000	0.000	0.000
195	A	249	SER	0	-0.034	-0.045	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	250	LEU	0	0.023	0.013	31.532	0.002	0.002	0.000	0.000	0.000	0.000
197	A	251	ASN	0	-0.045	-0.012	27.819	0.001	0.001	0.000	0.000	0.000	0.000
198	A	252	PRO	0	0.001	0.011	28.260	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	260	GLN	0	0.019	-0.006	30.271	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	261	PRO	0	0.068	0.043	27.645	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	262	TYR	0	0.079	0.023	25.032	0.005	0.005	0.000	0.000	0.000	0.000
202	A	263	ALA	0	0.033	0.020	27.403	0.000	0.000	0.000	0.000	0.000	0.000
203	A	264	ALA	0	0.005	0.000	24.980	0.001	0.001	0.000	0.000	0.000	0.000
204	A	265	LEU	0	0.041	0.029	26.956	0.000	0.000	0.000	0.000	0.000	0.000
205	A	266	ARG	1	0.914	0.956	28.259	0.062	0.062	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.940	0.982	29.271	0.090	0.090	0.000	0.000	0.000	0.000
207	A	268	LYS	1	0.935	0.963	26.358	0.126	0.126	0.000	0.000	0.000	0.000
208	A	269	LEU	0	0.028	0.007	30.868	0.002	0.002	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.050	0.031	33.624	0.004	0.004	0.000	0.000	0.000	0.000
210	A	271	ALA	0	-0.053	-0.016	33.728	0.003	0.003	0.000	0.000	0.000	0.000
211	A	272	ALA	0	-0.026	-0.006	34.423	0.001	0.001	0.000	0.000	0.000	0.000
212	A	273	GLY	0	0.017	0.023	36.372	0.002	0.002	0.000	0.000	0.000	0.000
213	A	274	VAL	0	-0.085	-0.034	36.356	0.004	0.004	0.000	0.000	0.000	0.000
214	A	275	SER	0	-0.011	0.004	37.733	0.000	0.000	0.000	0.000	0.000	0.000
215	A	276	THR	0	-0.039	-0.043	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	277	ILE	0	-0.002	0.002	37.278	0.002	0.002	0.000	0.000	0.000	0.000
217	A	278	ASN	0	-0.037	-0.022	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	279	LEU	0	0.028	0.018	36.107	0.002	0.002	0.000	0.000	0.000	0.000
219	A	280	ALA	0	-0.018	0.004	36.308	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	281	SER	0	0.041	0.005	35.100	0.000	0.000	0.000	0.000	0.000	0.000
221	A	282	ASN	0	0.002	-0.010	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	283	GLY	0	0.037	0.018	40.377	0.001	0.001	0.000	0.000	0.000	0.000
223	A	284	LEU	0	0.007	0.014	35.986	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	285	MET	0	0.056	0.018	39.517	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	286	ALA	0	-0.018	-0.005	42.695	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	TYR	0	0.001	-0.012	41.530	0.000	0.000	0.000	0.000	0.000	0.000
227	A	288	ILE	0	0.025	0.016	39.182	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	289	PRO	0	0.055	0.027	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	290	ARG	1	0.877	0.955	45.013	0.027	0.027	0.000	0.000	0.000	0.000
230	A	291	VAL	0	-0.060	-0.018	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	292	ASN	0	-0.031	-0.037	42.827	0.002	0.002	0.000	0.000	0.000	0.000
232	A	293	LYS	1	0.861	0.915	38.963	0.039	0.039	0.000	0.000	0.000	0.000
233	A	294	VAL	0	0.003	0.012	35.646	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	295	ILE	0	-0.028	-0.003	31.880	0.000	0.000	0.000	0.000	0.000	0.000
235	A	296	PHE	0	0.026	0.007	30.455	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	297	GLY	0	-0.006	0.004	26.627	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	298	ALA	0	-0.012	0.004	27.200	0.005	0.005	0.000	0.000	0.000	0.000
238	A	299	LYS	1	0.776	0.857	21.833	0.046	0.046	0.000	0.000	0.000	0.000
239	A	300	ALA	0	0.014	0.003	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	301	VAL	0	0.000	0.007	25.921	0.002	0.002	0.000	0.000	0.000	0.000
241	A	302	TYR	0	0.044	0.026	26.842	0.001	0.001	0.000	0.000	0.000	0.000
242	A	303	GLN	0	0.017	0.003	31.523	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	304	ASN	0	-0.010	-0.002	34.416	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	305	GLY	0	0.014	0.000	35.056	0.000	0.000	0.000	0.000	0.000	0.000
245	A	306	GLY	0	-0.020	0.011	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	307	LEU	0	-0.036	-0.025	30.355	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	308	LEU	0	0.034	0.027	24.132	0.004	0.004	0.000	0.000	0.000	0.000
248	A	309	VAL	0	-0.017	-0.020	27.046	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	310	ASP	-1	-0.807	-0.897	24.456	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	311	SER	0	0.057	0.031	26.941	0.003	0.003	0.000	0.000	0.000	0.000
251	A	312	GLY	0	-0.038	-0.026	29.100	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	313	ALA	0	-0.015	-0.011	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	314	CYS	0	0.027	0.015	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	315	ILE	0	0.018	0.009	35.142	0.000	0.000	0.000	0.000	0.000	0.000
255	A	316	ALA	0	-0.022	-0.013	35.342	0.000	0.000	0.000	0.000	0.000	0.000
256	A	317	ALA	0	-0.006	-0.006	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	318	GLN	0	-0.010	-0.010	37.869	0.001	0.001	0.000	0.000	0.000	0.000
258	A	319	ALA	0	0.027	0.022	40.714	0.000	0.000	0.000	0.000	0.000	0.000
259	A	320	ALA	0	-0.037	-0.037	40.015	0.000	0.000	0.000	0.000	0.000	0.000
260	A	321	HIS	0	0.031	0.028	41.984	0.001	0.001	0.000	0.000	0.000	0.000
261	A	322	GLU	-1	-0.885	-0.935	43.667	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	323	TYR	0	-0.102	-0.050	45.599	0.001	0.001	0.000	0.000	0.000	0.000
263	A	324	LEU	0	-0.039	-0.017	46.697	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	325	LYS	1	0.756	0.883	42.561	0.022	0.022	0.000	0.000	0.000	0.000
265	A	326	PRO	0	0.001	0.000	41.376	0.000	0.000	0.000	0.000	0.000	0.000
266	A	327	VAL	0	-0.015	-0.005	36.252	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	328	ILE	0	-0.043	-0.025	34.438	0.000	0.000	0.000	0.000	0.000	0.000
268	A	329	ALA	0	0.011	0.008	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	330	LEU	0	-0.024	-0.014	28.642	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	331	CYS	0	-0.053	-0.020	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	332	GLY	0	0.066	0.034	25.922	0.002	0.002	0.000	0.000	0.000	0.000
272	A	333	VAL	0	0.065	0.026	26.707	0.002	0.002	0.000	0.000	0.000	0.000
273	A	334	TYR	0	0.055	0.030	20.277	0.005	0.005	0.000	0.000	0.000	0.000
274	A	335	LYS	1	0.787	0.878	21.605	0.103	0.103	0.000	0.000	0.000	0.000
275	A	336	PHE	0	0.003	-0.010	24.611	0.006	0.006	0.000	0.000	0.000	0.000
276	A	337	CYS	0	-0.022	0.017	24.981	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	338	PRO	0	-0.011	0.005	27.390	0.001	0.001	0.000	0.000	0.000	0.000
278	A	339	GLU	-1	-0.900	-0.946	27.624	0.014	0.014	0.000	0.000	0.000	0.000
279	A	340	ASP	-1	-0.852	-0.930	31.467	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	341	PRO	0	-0.049	-0.022	31.362	0.002	0.002	0.000	0.000	0.000	0.000
281	A	342	SER	0	0.051	0.027	29.045	0.001	0.001	0.000	0.000	0.000	0.000
282	A	343	ASP	-1	-0.837	-0.939	31.932	0.017	0.017	0.000	0.000	0.000	0.000
283	A	344	GLU	-1	-0.994	-0.999	26.796	0.044	0.044	0.000	0.000	0.000	0.000
284	A	345	VAL	0	0.006	-0.001	27.896	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	346	SER	0	-0.041	-0.016	30.392	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	347	ARG	1	0.745	0.845	32.178	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	348	GLY	0	0.010	0.017	30.655	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	349	GLU	-1	-0.856	-0.902	29.171	0.034	0.034	0.000	0.000	0.000	0.000
289	A	350	LEU	0	-0.066	-0.005	23.324	0.003	0.003	0.000	0.000	0.000	0.000
290	A	373	THR	0	-0.049	-0.042	18.692	0.003	0.003	0.000	0.000	0.000	0.000
291	A	374	THR	0	0.038	0.026	21.190	0.012	0.012	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.091	-0.060	23.732	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	376	ASP	-1	-0.764	-0.874	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	377	TYR	0	0.053	0.027	29.475	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	378	ILE	0	-0.037	-0.019	31.894	0.001	0.001	0.000	0.000	0.000	0.000
296	A	379	PRO	0	0.042	0.021	34.417	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	380	PRO	0	0.060	0.015	37.190	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	381	ASP	-1	-0.869	-0.930	38.420	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	382	LEU	0	-0.039	-0.013	38.308	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	383	VAL	0	-0.039	-0.015	35.272	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	384	ASP	-1	-0.849	-0.900	38.219	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	385	VAL	0	-0.086	-0.049	36.708	0.000	0.000	0.000	0.000	0.000	0.000
303	A	386	TYR	0	-0.004	-0.026	33.194	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	387	LEU	0	-0.019	-0.023	32.926	0.000	0.000	0.000	0.000	0.000	0.000
305	A	388	THR	0	0.019	0.004	30.590	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	389	ASN	0	0.017	-0.001	28.474	0.002	0.002	0.000	0.000	0.000	0.000
307	A	390	LEU	0	0.050	0.026	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	391	GLY	0	0.018	0.015	33.751	0.003	0.003	0.000	0.000	0.000	0.000
309	A	392	PRO	0	-0.079	-0.047	35.244	0.000	0.000	0.000	0.000	0.000	0.000
310	A	393	GLN	0	-0.005	0.006	35.487	0.004	0.004	0.000	0.000	0.000	0.000
311	A	394	THR	0	0.025	-0.017	38.116	0.001	0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.934	0.928	38.466	0.014	0.014	0.000	0.000	0.000	0.000
313	A	396	HIS	0	-0.013	-0.007	39.551	0.001	0.001	0.000	0.000	0.000	0.000
314	A	397	HIS	0	0.023	0.040	38.990	0.001	0.001	0.000	0.000	0.000	0.000
315	A	398	LEU	0	-0.001	0.016	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	399	GLY	0	0.018	0.018	36.027	0.000	0.000	0.000	0.000	0.000	0.000
317	A	400	GLY	0	0.001	-0.001	37.646	0.001	0.001	0.000	0.000	0.000	0.000
318	A	401	ILE	0	0.048	0.030	32.497	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	402	TYR	0	-0.052	-0.040	30.220	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.017	-0.013	33.440	0.000	0.000	0.000	0.000	0.000	0.000
321	A	404	ASP	-1	-0.915	-0.943	34.682	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	405	HIS	0	-0.116	-0.064	29.277	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	406	TYR	0	-0.090	-0.066	26.421	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	407	LYS	1	0.889	0.949	31.344	0.026	0.026	0.000	0.000	0.000	0.000
325	A	408	ILE	0	0.008	-0.007	32.580	0.002	0.002	0.000	0.000	0.000	0.000
326	A	409	GLU	-1	-0.846	-0.932	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	410	ASP	-1	-0.813	-0.890	28.385	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	411	ILE	0	-0.049	-0.020	28.814	0.001	0.001	0.000	0.000	0.000	0.000
329	A	412	GLY	0	0.030	0.021	30.958	0.002	0.002	0.000	0.000	0.000	0.000
330	A	413	PHE	0	-0.036	-0.007	27.066	0.004	0.004	0.000	0.000	0.000	0.000
331	A	414	SER	0	0.023	0.028	26.237	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	415	LEU	0	0.011	0.002	21.497	0.005	0.005	0.000	0.000	0.000	0.000
333	A	416	GLN	0	-0.007	-0.016	23.457	0.004	0.004	0.000	0.000	0.000	0.000
334	A	417	VAL	0	-0.034	0.001	19.752	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:10:PRO)