FMO DATABASE

FMODB ID: VQ2L1

Calculation Name: 4HN9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN9

Chain ID: A

ChEMBL ID:

UniProt ID: C4Z2B5

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	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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4417374.000979
FMO2-HF: Nuclear repulsion	4298563.985806
FMO2-HF: Total energy	-118810.015173
FMO2-MP2: Total energy	-119158.186748

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:39:SER)

Summations of interaction energy for fragment #1(A:39: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.
-30.294	-20.288	5.406	-7.052	-8.36	-0.025

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.021

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	41	PHE	0	-0.001	-0.034	2.222	-8.214	-4.253	2.915	-2.855	-4.021	0.029
4	A	42	ASP	-1	-0.844	-0.920	2.389	-26.322	-20.411	2.492	-4.180	-4.223	-0.054
5	A	43	VAL	0	-0.010	0.001	4.632	1.163	1.297	-0.001	-0.017	-0.116	0.000
6	A	44	MET	0	-0.082	-0.034	7.294	0.421	0.421	0.000	0.000	0.000	0.000
7	A	45	SER	0	-0.081	-0.032	7.507	0.131	0.131	0.000	0.000	0.000	0.000
8	A	46	GLN	0	-0.050	-0.010	9.241	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	47	PHE	0	-0.012	-0.007	10.639	0.254	0.254	0.000	0.000	0.000	0.000
10	A	48	ASN	0	-0.008	0.006	13.586	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.941	-0.976	16.084	-0.467	-0.467	0.000	0.000	0.000	0.000
12	A	50	ILE	0	-0.043	-0.007	18.903	0.057	0.057	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.011	0.004	21.615	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	52	VAL	0	-0.049	-0.029	24.973	0.017	0.017	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.041	-0.007	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	54	TYR	0	-0.069	-0.030	30.283	0.004	0.004	0.000	0.000	0.000	0.000
17	A	55	PRO	0	0.027	-0.004	34.523	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.026	0.003	30.881	0.000	0.000	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.032	-0.018	34.604	0.004	0.004	0.000	0.000	0.000	0.000
20	A	58	VAL	0	-0.020	-0.014	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	59	THR	0	-0.009	-0.007	33.432	0.004	0.004	0.000	0.000	0.000	0.000
22	A	60	ASP	-1	-0.753	-0.855	33.062	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	61	GLN	0	0.023	-0.007	27.898	0.001	0.001	0.000	0.000	0.000	0.000
24	A	62	ALA	0	-0.113	-0.058	33.392	0.010	0.010	0.000	0.000	0.000	0.000
25	A	63	GLY	0	-0.023	-0.007	36.297	0.002	0.002	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.800	0.884	37.967	0.032	0.032	0.000	0.000	0.000	0.000
27	A	65	THR	0	-0.011	-0.013	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	66	VAL	0	0.004	0.012	36.472	0.001	0.001	0.000	0.000	0.000	0.000
29	A	67	THR	0	0.005	0.000	36.923	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	68	PHE	0	-0.002	0.000	34.704	0.001	0.001	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.841	-0.940	36.548	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.827	0.922	34.821	0.118	0.118	0.000	0.000	0.000	0.000
33	A	71	ALA	0	0.031	0.021	30.683	0.007	0.007	0.000	0.000	0.000	0.000
34	A	72	PRO	0	-0.038	-0.009	31.628	0.003	0.003	0.000	0.000	0.000	0.000
35	A	73	GLU	-1	-0.859	-0.939	32.157	-0.184	-0.184	0.000	0.000	0.000	0.000
36	A	74	LYS	1	0.856	0.947	33.357	0.085	0.085	0.000	0.000	0.000	0.000
37	A	75	ILE	0	0.028	0.010	29.517	0.008	0.008	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.015	0.017	33.308	0.001	0.001	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.009	-0.009	30.410	0.003	0.003	0.000	0.000	0.000	0.000
40	A	78	SER	0	-0.016	-0.018	32.831	0.004	0.004	0.000	0.000	0.000	0.000
41	A	79	TYR	0	-0.078	-0.089	30.253	0.009	0.009	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.041	0.018	26.832	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	81	ILE	0	0.009	0.024	25.060	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	82	SER	0	0.027	-0.003	25.617	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.027	-0.013	26.674	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	84	SER	0	-0.015	-0.021	22.438	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	85	LEU	0	0.005	0.004	22.044	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	86	LEU	0	0.000	-0.008	22.317	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.025	-0.005	22.542	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	88	ALA	0	0.029	0.032	18.192	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	89	LEU	0	-0.040	-0.016	18.450	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	90	GLY	0	0.000	-0.001	20.856	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	91	LEU	0	-0.023	-0.019	21.784	0.006	0.006	0.000	0.000	0.000	0.000
54	A	92	GLN	0	0.041	0.015	24.938	0.035	0.035	0.000	0.000	0.000	0.000
55	A	93	ASP	-1	-0.926	-0.970	26.792	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.826	0.913	28.202	0.193	0.193	0.000	0.000	0.000	0.000
57	A	95	LEU	0	-0.055	-0.011	27.950	0.014	0.014	0.000	0.000	0.000	0.000
58	A	96	VAL	0	0.006	-0.009	31.798	0.000	0.000	0.000	0.000	0.000	0.000
59	A	97	GLY	0	-0.006	-0.013	34.511	0.007	0.007	0.000	0.000	0.000	0.000
60	A	98	ILE	0	-0.002	0.017	30.395	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.758	-0.835	30.994	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	100	ALA	0	-0.018	-0.011	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	101	LYS	1	0.930	0.949	35.038	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	102	ALA	0	0.112	0.089	32.264	0.005	0.005	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.029	-0.006	31.629	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	104	THR	0	-0.083	-0.060	32.537	0.004	0.004	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.955	0.997	27.726	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	106	ASN	0	0.036	0.004	25.518	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.040	0.036	20.329	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	108	TYR	0	-0.044	-0.066	24.022	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	109	LYS	1	0.840	0.924	26.672	0.007	0.007	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.037	-0.004	21.502	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.008	0.015	21.401	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	112	ALA	0	-0.029	-0.010	22.819	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	113	PRO	0	0.047	0.025	26.165	0.012	0.012	0.000	0.000	0.000	0.000
76	A	114	ALA	0	-0.005	-0.007	29.198	0.011	0.011	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.039	0.019	27.649	0.006	0.006	0.000	0.000	0.000	0.000
78	A	116	VAL	0	-0.075	-0.039	30.870	0.009	0.009	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.091	-0.038	33.291	0.007	0.007	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.010	0.027	32.702	0.001	0.001	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.013	0.001	36.572	0.007	0.007	0.000	0.000	0.000	0.000
82	A	120	ASN	0	0.042	0.023	37.648	0.000	0.000	0.000	0.000	0.000	0.000
83	A	121	MET	0	0.021	0.010	36.598	0.001	0.001	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.015	0.034	38.843	0.003	0.003	0.000	0.000	0.000	0.000
85	A	123	THR	0	-0.045	-0.048	36.560	0.002	0.002	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.041	-0.002	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	125	LYS	1	0.827	0.921	40.091	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.886	-0.939	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	127	PHE	0	0.042	0.023	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.047	-0.029	41.804	0.003	0.003	0.000	0.000	0.000	0.000
91	A	129	THR	0	0.032	-0.008	43.553	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	130	GLU	-1	-0.887	-0.937	45.263	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	131	ALA	0	-0.018	-0.002	42.669	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	132	CYS	0	-0.051	-0.025	39.645	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.039	0.003	42.120	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	134	ALA	0	-0.003	0.004	44.817	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	135	ALA	0	-0.020	-0.001	39.521	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	136	THR	0	-0.061	-0.017	40.457	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.003	0.005	37.487	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.814	-0.913	36.181	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	139	VAL	0	-0.048	-0.036	32.808	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	VAL	0	0.015	0.014	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	PHE	0	0.030	0.009	30.262	0.004	0.004	0.000	0.000	0.000	0.000
104	A	142	LEU	0	-0.027	-0.012	33.514	0.004	0.004	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.059	0.048	33.473	0.002	0.002	0.000	0.000	0.000	0.000
106	A	144	MET	0	0.104	0.048	34.405	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	145	LYS	1	0.851	0.918	34.588	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	146	LEU	0	-0.009	0.002	37.735	0.000	0.000	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.959	0.979	39.244	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	148	LYS	1	0.971	0.979	40.515	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.002	0.002	41.549	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ALA	0	0.037	0.016	40.162	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ASP	-1	-0.887	-0.936	41.845	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	152	THR	0	-0.063	-0.023	45.406	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	LEU	0	-0.002	-0.012	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	GLU	-1	-0.757	-0.873	40.887	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	155	SER	0	-0.087	-0.045	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.088	-0.041	46.372	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	GLY	0	-0.010	0.006	45.984	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	158	ILE	0	-0.059	-0.024	40.437	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	159	LYS	1	0.941	0.987	38.267	0.078	0.078	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.001	0.000	37.697	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	161	VAL	0	0.004	0.001	32.301	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.056	-0.025	34.489	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	VAL	0	0.019	0.004	29.712	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	ASN	0	-0.023	-0.043	30.370	0.004	0.004	0.000	0.000	0.000	0.000
127	A	165	PRO	0	0.035	0.021	25.950	0.007	0.007	0.000	0.000	0.000	0.000
128	A	166	GLU	-1	-0.850	-0.926	27.375	0.053	0.053	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.772	-0.887	26.039	0.136	0.136	0.000	0.000	0.000	0.000
130	A	168	GLN	0	-0.023	0.015	19.025	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	169	SER	0	-0.007	-0.011	22.486	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	170	LEU	0	-0.002	0.003	24.139	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	171	LEU	0	-0.016	-0.007	20.374	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	172	GLU	-1	-0.792	-0.910	18.949	0.114	0.114	0.000	0.000	0.000	0.000
135	A	173	GLU	-1	-0.911	-0.951	21.870	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	174	CYS	0	-0.044	-0.024	25.169	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	175	ILE	0	0.006	0.005	19.150	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	176	THR	0	-0.044	-0.024	22.788	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	177	LEU	0	-0.041	-0.013	23.839	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.026	0.002	25.293	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.054	0.045	23.568	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	180	LYS	1	0.927	0.968	24.443	0.095	0.095	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.017	0.007	27.100	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	182	THR	0	-0.044	-0.042	26.333	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.012	0.003	26.761	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	184	ASN	0	-0.016	-0.012	22.153	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.021	0.005	21.530	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	186	GLY	0	0.079	0.051	18.644	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.888	0.935	16.785	0.362	0.362	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.015	-0.005	16.929	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	189	GLU	-1	-0.935	-0.968	15.463	-0.322	-0.322	0.000	0.000	0.000	0.000
152	A	190	ALA	0	0.041	0.026	12.709	0.024	0.024	0.000	0.000	0.000	0.000
153	A	191	LEU	0	0.001	0.023	13.094	0.038	0.038	0.000	0.000	0.000	0.000
154	A	192	ASN	0	-0.017	-0.030	14.787	0.113	0.113	0.000	0.000	0.000	0.000
155	A	193	ASN	0	0.013	0.002	11.911	0.193	0.193	0.000	0.000	0.000	0.000
156	A	194	SER	0	0.009	0.004	10.307	0.065	0.065	0.000	0.000	0.000	0.000
157	A	195	ILE	0	-0.023	-0.009	11.308	0.225	0.225	0.000	0.000	0.000	0.000
158	A	196	LYS	1	0.916	0.960	14.070	0.086	0.086	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.015	-0.014	7.718	0.051	0.051	0.000	0.000	0.000	0.000
160	A	198	PHE	0	0.021	0.005	5.409	0.214	0.214	0.000	0.000	0.000	0.000
161	A	199	LEU	0	-0.011	0.004	10.771	0.082	0.082	0.000	0.000	0.000	0.000
162	A	200	ALA	0	-0.066	-0.031	12.570	0.006	0.006	0.000	0.000	0.000	0.000
163	A	201	ASP	-1	-0.861	-0.942	7.609	1.955	1.955	0.000	0.000	0.000	0.000
164	A	202	ASN	0	-0.068	-0.031	10.970	0.082	0.082	0.000	0.000	0.000	0.000
165	A	203	LYS	1	0.898	0.931	13.335	-0.547	-0.547	0.000	0.000	0.000	0.000
166	A	204	THR	0	-0.034	-0.016	12.520	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	205	ASN	0	0.020	0.016	9.584	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.034	-0.014	13.793	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	207	SER	0	-0.102	-0.031	17.181	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	208	GLY	0	0.008	-0.012	19.224	0.025	0.025	0.000	0.000	0.000	0.000
171	A	209	GLY	0	-0.003	0.002	21.735	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	210	ASN	0	-0.022	-0.006	23.410	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	211	THR	0	0.034	0.013	24.190	0.022	0.022	0.000	0.000	0.000	0.000
174	A	212	PRO	0	0.022	0.024	24.934	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	213	SER	0	-0.083	-0.057	27.816	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	214	VAL	0	0.020	-0.005	26.456	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	TYR	0	0.000	-0.017	29.935	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.007	0.004	27.176	0.007	0.007	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.040	0.033	31.005	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.072	0.013	31.774	0.005	0.005	0.000	0.000	0.000	0.000
181	A	219	ASN	0	0.030	-0.002	32.097	0.006	0.006	0.000	0.000	0.000	0.000
182	A	220	SER	0	-0.026	-0.012	34.595	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	SER	0	0.031	0.002	37.784	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.076	0.046	36.004	0.004	0.004	0.000	0.000	0.000	0.000
185	A	223	LEU	0	0.012	0.025	37.540	0.007	0.007	0.000	0.000	0.000	0.000
186	A	224	SER	0	-0.034	0.007	36.894	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	225	THR	0	-0.007	-0.025	34.352	0.010	0.010	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.034	-0.005	31.836	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.082	0.055	33.342	0.010	0.010	0.000	0.000	0.000	0.000
190	A	228	SER	0	-0.027	-0.034	31.504	0.003	0.003	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.825	0.918	31.459	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	230	MET	0	-0.024	0.022	31.277	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	231	TYR	0	0.034	0.015	21.522	0.011	0.011	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.086	0.028	25.879	0.021	0.021	0.000	0.000	0.000	0.000
195	A	233	ASN	0	0.033	0.027	25.974	0.024	0.024	0.000	0.000	0.000	0.000
196	A	234	THR	0	0.007	-0.002	23.092	0.020	0.020	0.000	0.000	0.000	0.000
197	A	235	LEU	0	0.027	0.027	20.695	0.032	0.032	0.000	0.000	0.000	0.000
198	A	236	LEU	0	0.009	0.026	21.511	0.046	0.046	0.000	0.000	0.000	0.000
199	A	237	THR	0	-0.043	-0.031	23.099	0.029	0.029	0.000	0.000	0.000	0.000
200	A	238	ASN	0	-0.051	-0.034	18.624	0.049	0.049	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.003	0.012	18.177	0.074	0.074	0.000	0.000	0.000	0.000
202	A	240	GLY	0	0.065	0.041	19.640	0.017	0.017	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.033	0.019	21.683	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	242	LYS	1	0.824	0.902	25.003	-0.260	-0.260	0.000	0.000	0.000	0.000
205	A	243	ASN	0	0.008	-0.018	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.005	-0.004	30.711	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.016	0.018	33.887	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	246	SER	0	-0.031	-0.033	32.689	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.957	-0.973	34.492	0.126	0.126	0.000	0.000	0.000	0.000
210	A	248	LEU	0	-0.001	0.019	37.293	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.047	-0.027	37.543	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.844	-0.923	38.748	0.089	0.089	0.000	0.000	0.000	0.000
213	A	251	THR	0	-0.027	-0.031	36.966	0.006	0.006	0.000	0.000	0.000	0.000
214	A	252	TYR	0	-0.072	-0.038	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	253	TRP	0	0.000	0.023	30.845	0.004	0.004	0.000	0.000	0.000	0.000
216	A	254	ALA	0	0.019	0.017	36.902	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	255	ASN	0	-0.038	-0.018	39.286	0.009	0.009	0.000	0.000	0.000	0.000
218	A	256	VAL	0	0.015	0.014	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	257	SER	0	-0.015	-0.038	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	TYR	0	0.019	-0.038	41.662	0.004	0.004	0.000	0.000	0.000	0.000
221	A	259	GLU	-1	-0.841	-0.903	43.228	0.094	0.094	0.000	0.000	0.000	0.000
222	A	260	GLN	0	-0.034	-0.010	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.001	0.007	37.601	0.007	0.007	0.000	0.000	0.000	0.000
224	A	262	LEU	0	-0.044	-0.024	39.437	0.008	0.008	0.000	0.000	0.000	0.000
225	A	263	ALA	0	-0.055	-0.023	41.374	0.004	0.004	0.000	0.000	0.000	0.000
226	A	264	TRP	0	0.001	-0.013	37.129	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	ASN	0	-0.060	-0.011	37.250	0.009	0.009	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.026	0.025	32.932	0.008	0.008	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.805	-0.887	30.127	0.230	0.230	0.000	0.000	0.000	0.000
230	A	268	TYR	0	0.003	-0.012	24.990	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	269	ILE	0	-0.014	-0.006	29.954	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	270	VAL	0	-0.009	-0.005	25.285	0.010	0.010	0.000	0.000	0.000	0.000
233	A	271	ILE	0	-0.030	-0.018	28.219	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	272	ALA	0	0.006	0.003	27.900	0.012	0.012	0.000	0.000	0.000	0.000
235	A	273	ALA	0	0.015	0.005	25.450	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	274	ASP	-1	-0.920	-0.961	27.374	0.072	0.072	0.000	0.000	0.000	0.000
237	A	275	ALA	0	-0.088	-0.021	30.533	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	276	THR	0	-0.039	-0.021	32.960	0.001	0.001	0.000	0.000	0.000	0.000
239	A	277	TYR	0	-0.028	-0.008	34.263	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.032	-0.058	32.404	0.009	0.009	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.051	0.011	28.796	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	280	ASP	-1	-0.883	-0.939	32.192	0.129	0.129	0.000	0.000	0.000	0.000
243	A	281	ASP	-1	-0.849	-0.903	35.065	0.093	0.093	0.000	0.000	0.000	0.000
244	A	282	ILE	0	-0.012	-0.008	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.061	-0.025	32.813	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	ASN	0	-0.054	-0.020	37.015	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	285	ASP	-1	-0.795	-0.856	39.844	0.092	0.092	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.020	-0.005	41.709	0.004	0.004	0.000	0.000	0.000	0.000
249	A	287	ASN	0	-0.096	-0.049	44.091	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.024	0.005	38.054	0.002	0.002	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.017	0.017	40.020	0.009	0.009	0.000	0.000	0.000	0.000
252	A	290	GLY	0	-0.013	-0.010	41.260	0.004	0.004	0.000	0.000	0.000	0.000
253	A	291	CYS	0	-0.037	-0.001	37.561	0.006	0.006	0.000	0.000	0.000	0.000
254	A	292	ASN	0	0.011	-0.012	34.495	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	293	ALA	0	0.022	0.031	32.447	0.004	0.004	0.000	0.000	0.000	0.000
256	A	294	VAL	0	0.020	0.006	33.302	0.005	0.005	0.000	0.000	0.000	0.000
257	A	295	LYS	1	0.826	0.920	35.873	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.049	-0.030	32.115	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.914	0.958	31.817	-0.145	-0.145	0.000	0.000	0.000	0.000
260	A	298	ASN	0	-0.027	0.015	28.921	0.015	0.015	0.000	0.000	0.000	0.000
261	A	299	VAL	0	0.005	-0.013	29.672	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	VAL	0	0.003	0.007	24.473	0.000	0.000	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.835	0.912	26.253	-0.135	-0.135	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.023	0.007	21.904	0.017	0.017	0.000	0.000	0.000	0.000
265	A	303	PRO	0	0.019	0.012	20.301	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	304	ASN	0	0.009	-0.018	23.541	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	305	ASN	0	-0.015	-0.008	20.828	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	306	ILE	0	-0.001	0.008	18.005	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	307	GLU	-1	-0.787	-0.873	20.344	0.001	0.001	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.015	0.028	22.375	0.023	0.023	0.000	0.000	0.000	0.000
271	A	309	TRP	0	-0.026	-0.025	17.529	0.021	0.021	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.822	-0.917	22.326	0.168	0.168	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.048	-0.028	24.870	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	312	PRO	0	0.005	0.017	23.083	0.009	0.009	0.000	0.000	0.000	0.000
275	A	313	VAL	0	0.008	-0.002	20.874	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	314	PRO	0	0.038	0.008	18.469	0.029	0.029	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.077	0.027	16.192	0.019	0.019	0.000	0.000	0.000	0.000
278	A	316	SER	0	-0.062	-0.032	17.153	0.059	0.059	0.000	0.000	0.000	0.000
279	A	317	PHE	0	0.043	0.022	11.391	0.027	0.027	0.000	0.000	0.000	0.000
280	A	318	LEU	0	0.010	0.002	12.515	0.103	0.103	0.000	0.000	0.000	0.000
281	A	319	GLY	0	0.034	0.017	15.723	0.030	0.030	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.048	-0.032	17.382	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	321	ILE	0	0.015	0.013	11.219	0.029	0.029	0.000	0.000	0.000	0.000
284	A	322	TYR	0	-0.018	-0.007	15.371	0.016	0.016	0.000	0.000	0.000	0.000
285	A	323	ILE	0	0.008	0.003	17.857	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	324	ALA	0	0.021	0.016	16.403	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	325	SER	0	-0.078	-0.045	16.081	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	VAL	0	-0.036	-0.011	17.800	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	327	LEU	0	-0.090	-0.044	21.417	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	328	HIS	0	-0.051	-0.029	18.417	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.029	0.025	17.739	0.091	0.091	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.902	-0.956	17.401	0.653	0.653	0.000	0.000	0.000	0.000
293	A	331	LYS	1	0.819	0.921	14.927	-0.627	-0.627	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.014	-0.002	12.896	0.212	0.212	0.000	0.000	0.000	0.000
295	A	333	THR	0	0.037	0.023	13.023	-0.105	-0.105	0.000	0.000	0.000	0.000
296	A	334	LYS	1	0.869	0.902	13.940	-0.382	-0.382	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.849	-0.924	12.825	0.576	0.576	0.000	0.000	0.000	0.000
298	A	336	PHE	0	0.020	0.022	6.628	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	337	TYR	0	0.071	0.029	10.111	0.032	0.032	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.834	-0.915	12.528	0.343	0.343	0.000	0.000	0.000	0.000
301	A	339	THR	0	-0.034	-0.014	6.822	-0.204	-0.204	0.000	0.000	0.000	0.000
302	A	340	CYS	0	-0.034	-0.023	8.658	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	341	VAL	0	-0.018	0.000	9.577	-0.237	-0.237	0.000	0.000	0.000	0.000
304	A	342	THR	0	-0.037	-0.024	10.856	-0.138	-0.138	0.000	0.000	0.000	0.000
305	A	343	LYS	1	0.901	0.936	5.913	0.852	0.852	0.000	0.000	0.000	0.000
306	A	344	PHE	0	0.031	0.043	9.263	-0.201	-0.201	0.000	0.000	0.000	0.000
307	A	345	TYR	0	-0.027	-0.065	11.480	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.816	-0.877	11.045	-0.578	-0.578	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.089	-0.059	9.881	-0.152	-0.152	0.000	0.000	0.000	0.000
310	A	348	PHE	0	-0.044	-0.020	11.370	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	349	TYR	0	-0.036	-0.046	15.385	0.035	0.035	0.000	0.000	0.000	0.000
312	A	350	GLY	0	0.003	0.027	16.402	0.024	0.024	0.000	0.000	0.000	0.000
313	A	351	PHE	0	-0.039	-0.024	16.968	0.023	0.023	0.000	0.000	0.000	0.000
314	A	352	THR	0	0.012	-0.016	14.859	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	353	PRO	0	-0.074	-0.022	14.710	0.027	0.027	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.016	0.013	17.278	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)