FMO DATABASE

FMODB ID: JL1V9

Calculation Name: 4TVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TVE

Chain ID: A

ChEMBL ID:

UniProt ID: G0W5T0

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3418074.777383
FMO2-HF: Nuclear repulsion	3312424.908357
FMO2-HF: Total energy	-105649.869026
FMO2-MP2: Total energy	-105955.015794

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:31:SER)

Summations of interaction energy for fragment #1(A:31:SER)

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.
-29.075	-30.328	14.627	-7.313	-6.061	-0.079

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.053

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	33	GLU	-1	-0.939	-0.968	3.734	-2.663	-1.549	0.004	-0.465	-0.652	0.001
4	A	34	GLY	0	-0.004	-0.010	6.204	0.372	0.372	0.000	0.000	0.000	0.000
5	A	35	PHE	0	-0.026	0.003	3.301	-0.038	0.314	0.018	-0.061	-0.310	0.000
6	A	36	PRO	0	-0.030	-0.001	5.406	0.485	0.485	0.000	0.000	0.000	0.000
7	A	37	LYS	1	0.947	0.958	7.447	0.178	0.178	0.000	0.000	0.000	0.000
8	A	38	PRO	0	-0.027	-0.018	8.399	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.013	0.007	11.281	0.079	0.079	0.000	0.000	0.000	0.000
10	A	40	THR	0	0.055	0.020	14.728	0.024	0.024	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.018	0.002	17.663	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.069	-0.027	20.174	0.015	0.015	0.000	0.000	0.000	0.000
13	A	43	THR	0	-0.046	-0.041	17.234	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	44	PHE	0	0.041	0.014	17.791	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	45	ASP	-1	-0.773	-0.885	19.552	-0.219	-0.219	0.000	0.000	0.000	0.000
16	A	46	ASN	0	-0.056	-0.034	21.974	0.017	0.017	0.000	0.000	0.000	0.000
17	A	47	GLU	-1	-0.750	-0.844	16.453	-0.496	-0.496	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.051	-0.024	17.569	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	49	LYS	1	0.846	0.931	21.573	0.223	0.223	0.000	0.000	0.000	0.000
20	A	50	ASN	0	-0.054	-0.022	20.179	0.044	0.044	0.000	0.000	0.000	0.000
21	A	51	GLY	0	0.047	0.023	21.030	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	52	LEU	0	-0.014	0.000	21.881	0.001	0.001	0.000	0.000	0.000	0.000
23	A	53	HIS	1	0.795	0.877	16.495	0.422	0.422	0.000	0.000	0.000	0.000
24	A	54	ILE	0	0.008	0.012	16.318	0.054	0.054	0.000	0.000	0.000	0.000
25	A	55	VAL	0	-0.019	-0.015	15.090	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.845	-0.909	10.263	-0.793	-0.793	0.000	0.000	0.000	0.000
27	A	57	PHE	0	0.037	0.003	13.792	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	58	PHE	0	0.009	-0.021	10.063	0.039	0.039	0.000	0.000	0.000	0.000
29	A	59	SER	0	0.078	0.038	14.664	0.037	0.037	0.000	0.000	0.000	0.000
30	A	60	PRO	0	0.023	0.002	13.090	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	61	TYR	0	-0.036	-0.001	14.372	0.037	0.037	0.000	0.000	0.000	0.000
32	A	62	CYS	0	0.078	0.079	12.670	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	63	HIS	0	0.041	0.021	15.938	0.005	0.005	0.000	0.000	0.000	0.000
34	A	64	HIS	1	0.857	0.907	16.194	0.032	0.032	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.985	0.986	10.503	-0.409	-0.409	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.011	-0.004	10.071	0.029	0.029	0.000	0.000	0.000	0.000
37	A	68	LEU	0	-0.037	-0.009	11.324	0.034	0.034	0.000	0.000	0.000	0.000
38	A	69	ALA	0	0.077	0.042	6.153	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	70	PRO	0	0.069	0.030	5.693	-0.542	-0.542	0.000	0.000	0.000	0.000
40	A	71	ILE	0	-0.046	-0.017	6.781	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	72	TRP	0	-0.024	0.008	8.427	0.053	0.053	0.000	0.000	0.000	0.000
42	A	73	GLU	-1	-0.835	-0.913	1.739	-25.859	-28.578	14.605	-6.787	-5.099	-0.080
43	A	74	LYS	1	0.884	0.929	5.982	0.533	0.533	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.056	-0.065	7.533	0.266	0.266	0.000	0.000	0.000	0.000
45	A	76	TRP	0	0.032	0.013	6.824	0.011	0.011	0.000	0.000	0.000	0.000
46	A	77	GLU	-1	-0.925	-0.967	6.559	-0.874	-0.874	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.110	-0.071	8.886	0.254	0.254	0.000	0.000	0.000	0.000
48	A	79	PHE	0	-0.013	-0.006	12.095	0.130	0.130	0.000	0.000	0.000	0.000
49	A	80	HIS	0	-0.014	-0.003	10.902	0.146	0.146	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.903	-0.931	13.534	-0.520	-0.520	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.825	-0.888	16.326	-0.305	-0.305	0.000	0.000	0.000	0.000
52	A	83	GLY	0	0.018	-0.006	16.923	0.049	0.049	0.000	0.000	0.000	0.000
53	A	84	SER	0	-0.004	-0.015	16.312	0.039	0.039	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.842	0.936	18.759	0.297	0.297	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.046	-0.013	20.614	0.045	0.045	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.055	-0.024	21.467	0.006	0.006	0.000	0.000	0.000	0.000
57	A	88	ILE	0	-0.043	-0.021	18.561	0.021	0.021	0.000	0.000	0.000	0.000
58	A	89	THR	0	0.028	0.018	14.161	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.018	0.003	11.694	0.052	0.052	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.001	-0.019	11.548	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.027	-0.034	7.337	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	93	VAL	0	0.034	0.021	12.159	0.035	0.035	0.000	0.000	0.000	0.000
63	A	94	ASN	0	-0.017	-0.019	12.509	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	95	CYS	0	-0.048	-0.037	14.436	0.004	0.004	0.000	0.000	0.000	0.000
65	A	96	VAL	0	-0.037	-0.008	16.772	0.021	0.021	0.000	0.000	0.000	0.000
66	A	97	GLU	-1	-0.879	-0.943	15.313	0.053	0.053	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.812	-0.897	17.139	-0.181	-0.181	0.000	0.000	0.000	0.000
68	A	99	GLY	0	0.005	0.008	19.436	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.899	-0.951	21.991	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.029	-0.010	19.042	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	103	SER	0	-0.010	0.012	21.879	0.001	0.001	0.000	0.000	0.000	0.000
72	A	104	LYS	1	0.807	0.887	24.547	0.189	0.189	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.822	-0.886	21.919	-0.207	-0.207	0.000	0.000	0.000	0.000
74	A	106	ASN	0	-0.080	-0.036	24.416	0.002	0.002	0.000	0.000	0.000	0.000
75	A	107	ILE	0	-0.048	-0.030	19.663	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	108	GLU	-1	-0.935	-0.972	23.034	-0.091	-0.091	0.000	0.000	0.000	0.000
77	A	109	TYR	0	-0.048	-0.014	21.133	0.011	0.011	0.000	0.000	0.000	0.000
78	A	110	PHE	0	0.037	0.007	17.130	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	111	PRO	0	-0.044	-0.040	14.810	0.032	0.032	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.003	0.004	16.880	0.004	0.004	0.000	0.000	0.000	0.000
81	A	113	ILE	0	-0.045	-0.017	15.505	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	114	LYS	1	0.861	0.957	18.326	0.245	0.245	0.000	0.000	0.000	0.000
83	A	115	LEU	0	-0.014	0.004	19.468	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	116	TYR	0	-0.024	-0.057	20.736	0.028	0.028	0.000	0.000	0.000	0.000
85	A	117	GLY	0	0.042	0.016	22.538	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	118	PRO	0	-0.020	-0.006	24.386	0.011	0.011	0.000	0.000	0.000	0.000
87	A	119	SER	0	-0.046	-0.015	26.571	0.013	0.013	0.000	0.000	0.000	0.000
88	A	120	GLY	0	0.015	0.018	26.203	0.016	0.016	0.000	0.000	0.000	0.000
89	A	121	PHE	0	0.000	-0.014	23.963	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	122	ILE	0	-0.033	-0.005	25.378	0.014	0.014	0.000	0.000	0.000	0.000
91	A	123	LYS	1	0.816	0.890	25.472	0.228	0.228	0.000	0.000	0.000	0.000
92	A	124	ASN	0	0.035	0.015	23.373	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	125	TYR	0	-0.020	-0.020	18.863	0.003	0.003	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.807	-0.899	21.051	-0.194	-0.194	0.000	0.000	0.000	0.000
95	A	127	GLY	0	-0.004	0.011	22.691	0.020	0.020	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.008	-0.006	20.806	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	129	ARG	1	0.857	0.924	15.670	0.222	0.222	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.920	0.949	15.206	0.144	0.144	0.000	0.000	0.000	0.000
99	A	131	GLU	-1	-0.710	-0.816	12.300	-0.425	-0.425	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.852	-0.917	14.371	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	133	ALA	0	-0.030	-0.013	17.886	0.006	0.006	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.024	0.006	13.642	0.012	0.012	0.000	0.000	0.000	0.000
103	A	135	ILE	0	0.039	0.031	14.479	0.004	0.004	0.000	0.000	0.000	0.000
104	A	136	LYS	1	0.866	0.921	18.152	0.221	0.221	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.009	0.007	20.182	0.017	0.017	0.000	0.000	0.000	0.000
106	A	138	ALA	0	0.020	0.007	18.411	0.015	0.015	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.758	0.840	20.539	0.312	0.312	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.810	0.892	23.102	0.215	0.215	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.726	-0.853	23.041	-0.211	-0.211	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.004	0.005	22.383	0.010	0.010	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.047	-0.028	24.389	0.013	0.013	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.812	-0.881	27.768	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.018	-0.033	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.059	-0.016	31.997	0.007	0.007	0.000	0.000	0.000	0.000
115	A	147	ASN	0	-0.060	-0.032	26.248	0.012	0.012	0.000	0.000	0.000	0.000
116	A	148	VAL	0	0.008	0.002	26.365	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.780	-0.864	29.653	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	150	ILE	0	0.064	0.028	30.166	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.090	-0.058	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	152	HIS	1	0.800	0.887	31.100	0.166	0.166	0.000	0.000	0.000	0.000
121	A	153	VAL	0	0.039	0.046	26.173	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.863	-0.927	24.964	-0.263	-0.263	0.000	0.000	0.000	0.000
123	A	155	SER	0	-0.002	-0.011	28.499	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	GLN	0	-0.007	-0.022	24.654	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	157	SER	0	-0.047	-0.034	27.570	0.004	0.004	0.000	0.000	0.000	0.000
126	A	158	ILE	0	0.006	-0.007	25.090	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.002	0.008	28.117	0.016	0.016	0.000	0.000	0.000	0.000
128	A	160	LEU	0	-0.035	-0.013	28.760	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.097	0.041	29.933	0.014	0.014	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.953	0.953	32.291	0.082	0.082	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.026	0.002	28.255	0.007	0.007	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.762	-0.872	26.026	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	165	PHE	0	0.055	0.016	29.380	0.003	0.003	0.000	0.000	0.000	0.000
134	A	166	ALA	0	-0.001	0.003	32.586	0.005	0.005	0.000	0.000	0.000	0.000
135	A	167	LYS	1	0.805	0.887	25.350	0.143	0.143	0.000	0.000	0.000	0.000
136	A	168	TYR	0	0.043	0.021	25.464	0.005	0.005	0.000	0.000	0.000	0.000
137	A	169	LEU	0	0.015	0.018	30.477	0.006	0.006	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.017	-0.005	31.400	0.008	0.008	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.019	0.014	31.327	0.008	0.008	0.000	0.000	0.000	0.000
140	A	172	LYS	1	0.811	0.897	26.527	0.051	0.051	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.049	0.023	25.597	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.932	0.963	17.530	0.322	0.322	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.831	-0.903	23.865	-0.195	-0.195	0.000	0.000	0.000	0.000
144	A	176	PRO	0	-0.026	-0.028	26.602	0.006	0.006	0.000	0.000	0.000	0.000
145	A	177	ILE	0	-0.002	0.015	28.273	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	178	LEU	0	0.010	0.015	31.050	0.013	0.013	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.012	-0.013	32.856	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	180	SER	0	0.033	0.018	35.060	0.008	0.008	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.022	-0.032	37.059	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	182	TRP	0	0.055	0.000	37.247	0.006	0.006	0.000	0.000	0.000	0.000
151	A	183	PRO	0	-0.019	-0.009	41.485	0.001	0.001	0.000	0.000	0.000	0.000
152	A	184	THR	0	0.044	0.021	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	185	ASN	0	-0.075	-0.053	39.618	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.846	-0.923	38.643	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	187	MET	0	-0.086	-0.003	34.747	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.950	0.963	30.918	0.152	0.152	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.040	0.012	28.854	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	190	SER	0	0.024	0.007	31.849	0.007	0.007	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.829	-0.912	32.922	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.756	-0.855	33.556	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	193	ARG	1	0.889	0.949	36.108	0.117	0.117	0.000	0.000	0.000	0.000
162	A	194	ILE	0	-0.004	-0.006	37.658	0.003	0.003	0.000	0.000	0.000	0.000
163	A	195	ALA	0	-0.040	-0.011	41.322	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.003	-0.013	40.564	0.003	0.003	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.894	-0.932	46.081	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	198	ASN	0	-0.085	-0.060	49.119	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	199	CYS	0	-0.018	0.004	43.705	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	200	ALA	0	0.006	0.004	47.946	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	201	ASP	-1	-0.839	-0.914	48.033	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	203	THR	0	0.042	0.018	42.474	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	204	THR	0	-0.048	-0.048	42.308	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.042	0.019	39.940	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	206	GLN	0	-0.034	-0.028	37.984	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.882	0.955	37.608	0.091	0.091	0.000	0.000	0.000	0.000
175	A	208	ALA	0	0.013	0.016	38.218	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	209	TRP	0	0.007	-0.013	33.419	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.863	0.926	32.221	0.165	0.165	0.000	0.000	0.000	0.000
178	A	211	MET	0	-0.045	-0.017	33.029	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.025	0.003	33.757	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	213	SER	0	0.002	-0.004	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.819	0.905	28.605	0.180	0.180	0.000	0.000	0.000	0.000
182	A	215	ASN	0	-0.002	-0.011	30.205	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.011	0.020	31.525	0.004	0.004	0.000	0.000	0.000	0.000
184	A	217	LEU	0	0.015	0.021	23.970	0.000	0.000	0.000	0.000	0.000	0.000
185	A	218	ALA	0	-0.027	-0.022	26.590	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.894	-0.934	28.441	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.051	-0.011	26.654	0.009	0.009	0.000	0.000	0.000	0.000
188	A	221	VAL	0	-0.048	-0.028	27.732	0.007	0.007	0.000	0.000	0.000	0.000
189	A	222	LEU	0	0.030	0.019	23.947	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	223	THR	0	0.008	-0.010	28.091	0.016	0.016	0.000	0.000	0.000	0.000
191	A	224	GLY	0	0.017	0.007	29.155	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	225	HIS	0	-0.025	0.027	30.456	0.013	0.013	0.000	0.000	0.000	0.000
193	A	226	MET	0	-0.047	-0.012	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	ASN	0	0.040	0.013	35.806	0.006	0.006	0.000	0.000	0.000	0.000
195	A	228	CYS	0	0.031	0.004	38.586	0.002	0.002	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.821	-0.904	41.701	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.883	-0.921	35.797	-0.110	-0.110	0.000	0.000	0.000	0.000
198	A	231	ASN	0	-0.124	-0.072	36.539	0.006	0.006	0.000	0.000	0.000	0.000
199	A	232	PRO	0	0.071	0.036	40.413	0.002	0.002	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.010	-0.004	41.823	0.002	0.002	0.000	0.000	0.000	0.000
201	A	234	ILE	0	0.041	0.021	37.149	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	ASN	0	-0.026	-0.007	43.392	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.930	-0.957	43.562	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	238	LEU	0	-0.054	-0.011	39.639	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.006	0.014	44.325	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.025	-0.039	40.950	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	GLY	0	0.054	0.018	46.574	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	242	GLU	-1	-0.854	-0.912	48.496	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	243	LEU	0	-0.045	-0.022	43.877	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	SER	0	-0.015	-0.023	45.331	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.912	0.944	46.357	0.051	0.051	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.037	0.052	49.494	0.002	0.002	0.000	0.000	0.000	0.000
213	A	247	LYS	1	0.889	0.943	51.968	0.052	0.052	0.000	0.000	0.000	0.000
214	A	248	ASN	0	0.011	-0.003	55.346	0.003	0.003	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.082	0.041	54.422	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	250	ARG	1	0.921	0.973	57.455	0.042	0.042	0.000	0.000	0.000	0.000
217	A	251	SER	0	-0.048	-0.029	55.105	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.832	-0.899	51.856	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	253	ARG	1	0.696	0.836	47.749	0.070	0.070	0.000	0.000	0.000	0.000
220	A	254	VAL	0	0.037	0.011	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	255	PRO	0	0.033	0.001	42.034	0.001	0.001	0.000	0.000	0.000	0.000
222	A	256	ARG	1	0.841	0.942	42.699	0.069	0.069	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.033	0.010	38.412	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.012	-0.002	38.566	0.007	0.007	0.000	0.000	0.000	0.000
225	A	259	LEU	0	-0.019	0.021	34.293	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	260	VAL	0	-0.019	-0.016	33.116	0.008	0.008	0.000	0.000	0.000	0.000
227	A	261	LEU	0	0.004	0.004	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	262	PRO	0	0.031	0.028	28.112	0.007	0.007	0.000	0.000	0.000	0.000
229	A	263	ASN	0	-0.023	-0.030	27.373	0.009	0.009	0.000	0.000	0.000	0.000
230	A	264	ARG	1	0.793	0.891	30.624	0.060	0.060	0.000	0.000	0.000	0.000
231	A	265	ALA	0	0.011	0.003	34.121	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	266	THR	0	0.006	0.003	35.651	0.001	0.001	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.004	-0.009	38.724	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	268	ASN	0	-0.001	0.006	34.545	0.002	0.002	0.000	0.000	0.000	0.000
235	A	269	LEU	0	0.043	0.034	36.327	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	270	PHE	0	-0.027	-0.011	38.661	0.006	0.006	0.000	0.000	0.000	0.000
237	A	271	ILE	0	0.008	-0.001	40.575	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	272	PHE	0	-0.002	0.005	41.738	0.003	0.003	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.880	0.920	43.521	0.057	0.057	0.000	0.000	0.000	0.000
240	A	274	GLY	0	0.018	0.033	46.312	0.003	0.003	0.000	0.000	0.000	0.000
241	A	275	ASP	-1	-0.874	-0.939	47.421	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	276	ILE	0	0.011	0.002	44.500	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	277	ALA	0	0.005	0.011	46.249	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.065	-0.039	45.292	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	PRO	0	0.011	0.009	44.891	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.019	-0.017	38.243	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	SER	0	0.029	0.031	39.898	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	282	GLN	0	0.055	0.034	41.084	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	TYR	0	-0.021	-0.024	38.946	0.001	0.001	0.000	0.000	0.000	0.000
250	A	284	GLN	0	-0.034	-0.051	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.885	-0.943	37.578	-0.085	-0.085	0.000	0.000	0.000	0.000
252	A	286	PHE	0	-0.114	-0.059	39.203	0.006	0.006	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.000	-0.020	34.826	0.003	0.003	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.009	0.005	33.990	0.001	0.001	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.859	0.946	35.837	0.072	0.072	0.000	0.000	0.000	0.000
256	A	290	THR	0	0.023	0.011	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.013	-0.004	37.457	0.006	0.006	0.000	0.000	0.000	0.000
258	A	292	ALA	0	0.040	0.027	38.395	0.001	0.001	0.000	0.000	0.000	0.000
259	A	293	ASN	0	0.013	0.018	36.119	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)