FMO DATABASE

FMODB ID: R9578

Calculation Name: 3QH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QH4

Chain ID: A

ChEMBL ID:

UniProt ID: B2HLX2

Base Structure: X-ray

Registration Date: 2023-06-21

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4579988.652644
FMO2-HF: Nuclear repulsion	4462278.971167
FMO2-HF: Total energy	-117709.681477
FMO2-MP2: Total energy	-118054.765145

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.038	-2.018	0.686	-2.978	-3.729	-0.005

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.022

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	2	VAL	0	-0.005	-0.005	2.704	-4.022	-0.566	0.109	-1.711	-1.855	0.008
4	A	3	THR	0	0.046	0.013	2.590	-4.375	-1.993	0.578	-1.236	-1.724	-0.013
5	A	4	GLN	0	0.012	0.014	4.326	0.571	0.753	-0.001	-0.031	-0.150	0.000
6	A	5	PRO	0	-0.032	-0.001	6.918	0.355	0.355	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.923	-0.975	10.209	-0.239	-0.239	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.001	-0.016	13.266	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.064	0.024	13.412	0.037	0.037	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.925	-0.964	16.503	-0.229	-0.229	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.803	0.890	19.535	0.236	0.236	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.013	0.008	17.127	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.830	-0.924	21.245	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	13	PRO	0	-0.037	-0.020	21.310	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.010	0.006	21.003	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.018	0.009	19.535	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.857	0.913	16.702	0.250	0.250	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.028	-0.005	16.088	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.001	-0.008	16.178	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.034	0.002	14.886	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.010	-0.018	10.788	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.003	0.003	8.027	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.762	0.884	7.351	1.358	1.358	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.047	-0.007	8.292	-0.143	-0.143	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.787	-0.869	7.420	-0.669	-0.669	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.039	0.005	9.454	0.123	0.123	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.014	-0.025	10.961	0.113	0.113	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.014	-0.004	13.483	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.889	-0.949	13.027	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.034	-0.022	10.471	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.032	-0.021	12.323	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.017	0.008	15.559	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.018	0.015	12.368	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.034	-0.025	11.752	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.757	0.841	15.081	0.155	0.155	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.899	-0.938	18.121	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.009	-0.002	15.383	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.083	-0.042	17.406	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.026	0.000	18.888	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.057	-0.021	21.252	0.012	0.012	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.993	0.999	17.498	0.313	0.313	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.716	0.811	21.912	0.193	0.193	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.927	0.979	24.222	0.124	0.124	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.887	-0.937	24.000	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.029	-0.009	25.395	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.023	0.008	27.410	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.003	-0.003	29.785	0.007	0.007	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.018	-0.002	30.375	0.008	0.008	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.785	-0.866	27.680	-0.157	-0.157	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.004	-0.010	32.441	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.039	-0.009	35.453	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.022	-0.003	34.993	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.043	-0.014	35.859	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.020	0.014	37.786	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.055	-0.019	38.406	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.010	0.000	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.019	-0.006	35.797	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.048	-0.020	39.212	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.801	-0.861	34.620	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.879	-0.942	38.003	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.053	-0.038	37.746	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.003	0.015	39.145	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.010	-0.008	39.992	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.076	0.047	41.202	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.921	-0.975	42.399	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.074	-0.031	40.988	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.000	0.006	42.289	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.895	0.955	32.096	0.074	0.074	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.012	0.004	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.038	-0.014	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.023	-0.008	33.135	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.001	-0.004	34.667	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.728	0.827	30.606	0.110	0.110	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.028	-0.018	35.962	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.005	-0.030	32.394	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.885	0.925	39.089	0.064	0.064	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.014	-0.009	41.389	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.003	0.004	43.419	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	PRO	0	-0.013	-0.007	46.771	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.017	0.026	49.650	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.078	-0.036	50.726	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.048	0.010	46.028	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.012	0.019	45.246	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.003	-0.002	41.726	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.019	0.008	36.943	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.001	0.004	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.057	-0.068	28.062	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	CYS	0	-0.011	0.001	30.068	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.881	0.938	24.692	0.154	0.154	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.059	0.045	22.528	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.021	0.014	20.236	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.048	0.008	19.749	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.013	-0.015	20.815	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.023	0.028	19.275	0.016	0.016	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.003	0.010	16.121	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.047	0.005	20.736	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.010	-0.010	23.175	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.004	-0.001	26.756	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.798	-0.886	26.315	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.046	-0.004	22.401	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.717	-0.842	24.818	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.001	0.028	27.098	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.808	0.863	27.932	0.154	0.154	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.019	0.001	28.528	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	CYS	0	-0.008	0.005	30.376	0.009	0.009	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.016	-0.004	32.427	0.008	0.008	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.784	-0.857	31.995	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.002	0.003	33.143	0.006	0.006	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.010	0.004	36.355	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.897	0.930	36.267	0.103	0.103	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.746	0.846	34.638	0.117	0.117	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.016	0.010	39.959	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.893	0.970	41.619	0.071	0.071	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.024	0.019	40.856	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.028	0.010	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.001	-0.002	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.001	0.001	37.804	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.019	-0.007	31.431	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.049	0.007	32.639	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.914	-0.964	29.430	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	120	TYR	0	-0.098	-0.066	25.959	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.811	0.875	28.570	0.068	0.068	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.051	-0.012	23.118	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.010	0.031	23.314	0.011	0.011	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.033	-0.018	20.475	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.810	-0.872	23.141	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.036	-0.034	26.052	0.012	0.012	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.015	0.025	26.729	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.005	0.025	27.949	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.011	0.004	30.316	0.004	0.004	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.016	-0.018	30.510	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.062	0.027	28.997	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.010	0.006	31.160	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	HIS	0	0.044	0.005	33.694	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.765	-0.847	32.710	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.006	-0.010	33.678	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.002	0.000	35.607	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.905	-0.936	38.628	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.025	-0.020	36.583	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.009	0.004	39.425	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.013	-0.011	41.077	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.003	0.011	42.040	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.007	-0.012	41.135	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.009	-0.005	44.226	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.013	-0.001	47.090	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	ASN	0	-0.049	-0.023	46.954	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.035	0.028	48.176	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.002	-0.009	49.163	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.887	0.943	46.561	0.049	0.049	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.040	0.001	44.630	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.028	0.023	47.359	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.011	-0.021	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.770	-0.882	48.017	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.012	-0.006	47.742	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.873	0.941	48.419	0.049	0.049	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.797	0.882	47.062	0.055	0.055	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.022	0.029	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.006	0.004	40.068	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.001	0.009	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.026	0.001	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.038	0.019	30.521	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.013	0.011	25.472	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.015	-0.016	21.769	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.006	-0.003	23.362	0.013	0.013	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.022	0.014	25.188	0.014	0.014	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.030	-0.018	27.782	0.013	0.013	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.001	-0.014	27.461	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.017	-0.010	28.921	0.010	0.010	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.006	0.003	31.768	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.037	0.014	33.020	0.007	0.007	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.013	-0.003	34.112	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.021	-0.014	35.866	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.006	-0.004	37.631	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	HIS	0	-0.053	-0.041	38.627	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.038	0.018	40.136	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.030	-0.019	42.098	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.046	-0.023	43.327	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.878	-0.912	43.896	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.013	0.005	46.187	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.074	-0.053	44.225	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.072	-0.024	40.603	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	PRO	0	-0.018	-0.020	44.877	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	PRO	0	-0.009	-0.008	45.496	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.021	0.014	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.043	-0.017	44.344	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.000	-0.013	38.260	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.001	0.002	36.863	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.000	-0.003	32.834	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.014	-0.018	31.520	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	189	HIS	0	0.026	-0.010	26.041	0.010	0.010	0.000	0.000	0.000	0.000
191	A	190	GLN	0	0.024	0.016	23.409	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	191	PRO	0	-0.032	-0.011	25.082	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.007	0.020	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.018	-0.008	25.632	0.013	0.013	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.743	-0.861	26.911	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.724	-0.815	25.111	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.784	0.871	25.106	0.081	0.081	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.018	-0.015	23.180	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.080	0.052	24.112	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.024	-0.004	23.870	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.005	-0.015	22.955	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.751	0.886	19.490	0.143	0.143	0.000	0.000	0.000	0.000
203	A	202	SER	0	0.010	-0.002	18.719	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.822	-0.885	18.510	-0.194	-0.194	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.023	-0.013	17.201	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.950	0.978	13.690	0.162	0.162	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.027	0.000	10.777	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.030	0.026	11.638	-0.100	-0.100	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.000	-0.007	11.691	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.039	-0.009	12.336	0.112	0.112	0.000	0.000	0.000	0.000
211	A	210	PHE	0	-0.015	-0.034	14.130	0.018	0.018	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.788	-0.848	11.417	-0.722	-0.722	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.046	-0.012	15.027	0.039	0.039	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.900	-0.941	11.222	-0.439	-0.439	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.004	-0.009	13.056	0.051	0.051	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.017	0.016	14.628	0.051	0.051	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.011	-0.007	17.319	0.043	0.043	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.044	-0.033	13.405	0.040	0.040	0.000	0.000	0.000	0.000
219	A	218	MET	0	-0.014	0.018	17.546	0.021	0.021	0.000	0.000	0.000	0.000
220	A	219	TRP	0	0.025	0.008	19.461	0.025	0.025	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.892	0.951	17.128	0.166	0.166	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.061	-0.039	16.395	0.041	0.041	0.000	0.000	0.000	0.000
223	A	222	TYR	0	0.001	0.006	22.000	0.015	0.015	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.030	0.005	24.852	0.010	0.010	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.016	0.025	25.540	0.010	0.010	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.028	-0.015	26.708	0.008	0.008	0.000	0.000	0.000	0.000
227	A	226	GLN	0	-0.091	-0.045	28.537	0.010	0.010	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.027	-0.021	30.075	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.016	0.004	29.447	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.025	-0.032	31.607	0.005	0.005	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.011	-0.008	33.735	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.823	-0.892	35.494	-0.064	-0.064	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.024	0.022	30.607	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.063	-0.022	29.134	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	234	PRO	0	0.060	0.032	30.499	0.005	0.005	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.020	0.014	31.540	0.006	0.006	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.777	0.837	29.612	0.085	0.085	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.825	0.931	34.467	0.072	0.072	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.021	0.012	37.704	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	GLN	0	-0.007	-0.012	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.040	0.012	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.005	0.004	41.755	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.010	-0.008	45.296	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.005	0.013	38.914	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	PRO	0	-0.005	0.009	40.507	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.046	0.017	41.312	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	246	THR	0	-0.025	-0.016	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.021	0.017	34.739	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.027	-0.010	31.305	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	THR	0	0.011	-0.002	29.592	0.005	0.005	0.000	0.000	0.000	0.000
251	A	250	CYS	0	-0.036	-0.022	25.103	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.004	0.028	24.244	0.010	0.010	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.814	-0.914	24.457	-0.172	-0.172	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.064	-0.030	18.683	0.006	0.006	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.711	-0.863	19.637	-0.308	-0.308	0.000	0.000	0.000	0.000
256	A	255	PRO	0	-0.002	0.017	17.767	0.032	0.032	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.015	-0.011	19.816	0.023	0.023	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.804	0.895	23.532	0.187	0.187	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.760	-0.890	25.564	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.773	-0.875	24.745	-0.155	-0.155	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.007	0.002	27.537	0.010	0.010	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.013	-0.009	29.706	0.010	0.010	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.918	-0.953	31.131	-0.089	-0.089	0.000	0.000	0.000	0.000
264	A	263	TYR	0	-0.050	-0.033	32.398	0.009	0.009	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.049	0.018	33.842	0.006	0.006	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.023	0.000	35.801	0.008	0.008	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.835	0.908	35.262	0.080	0.080	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.000	0.005	36.597	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.004	0.004	39.398	0.004	0.004	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.033	-0.010	41.590	0.004	0.004	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.077	-0.035	42.865	0.004	0.004	0.000	0.000	0.000	0.000
272	A	271	GLY	0	-0.017	-0.007	44.562	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.038	-0.004	41.364	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	SER	0	-0.003	0.003	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.019	-0.030	37.848	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.921	-0.944	37.796	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.002	-0.011	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.038	-0.027	31.740	0.008	0.008	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.020	0.009	28.150	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.030	-0.021	27.542	0.006	0.006	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.045	0.014	26.900	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	281	ARG	1	0.863	0.909	24.005	0.172	0.172	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.014	0.004	22.574	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	283	CYS	0	0.011	0.015	17.875	0.003	0.003	0.000	0.000	0.000	0.000
285	A	284	HIS	0	-0.012	-0.009	18.380	0.020	0.020	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.026	0.007	18.801	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	286	PHE	0	-0.016	-0.015	20.848	0.001	0.001	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.830	-0.909	22.235	-0.215	-0.215	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.028	-0.027	21.485	0.014	0.014	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.062	-0.025	16.632	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.015	-0.002	20.646	0.006	0.006	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.046	0.056	23.764	0.015	0.015	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.769	-0.860	26.927	-0.139	-0.139	0.000	0.000	0.000	0.000
294	A	293	TRP	0	-0.004	0.014	24.544	0.010	0.010	0.000	0.000	0.000	0.000
295	A	294	THR	0	0.038	-0.004	28.175	0.005	0.005	0.000	0.000	0.000	0.000
296	A	295	THR	0	-0.028	-0.011	27.577	0.014	0.014	0.000	0.000	0.000	0.000
297	A	296	SER	0	0.046	0.014	26.137	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	GLN	0	0.005	0.012	28.720	0.017	0.017	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.897	0.942	30.835	0.141	0.141	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.005	0.022	28.039	0.007	0.007	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.007	-0.002	28.179	0.007	0.007	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.054	-0.027	33.483	0.007	0.007	0.000	0.000	0.000	0.000
303	A	302	MET	0	0.005	0.012	34.841	0.003	0.003	0.000	0.000	0.000	0.000
304	A	303	GLN	0	0.041	0.003	30.568	0.007	0.007	0.000	0.000	0.000	0.000
305	A	304	GLY	0	-0.005	-0.005	36.120	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	HIS	0	0.005	-0.006	38.828	0.006	0.006	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.048	0.048	38.633	0.004	0.004	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.010	-0.011	37.450	0.004	0.004	0.000	0.000	0.000	0.000
309	A	308	ALA	0	-0.037	-0.018	41.294	0.004	0.004	0.000	0.000	0.000	0.000
310	A	309	ASP	-1	-0.880	-0.942	44.023	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	310	ALA	0	-0.060	-0.017	43.786	0.003	0.003	0.000	0.000	0.000	0.000
312	A	311	PHE	0	-0.044	-0.045	41.797	0.003	0.003	0.000	0.000	0.000	0.000
313	A	312	TYR	0	-0.127	-0.079	45.985	0.005	0.005	0.000	0.000	0.000	0.000
314	A	313	PRO	0	0.023	0.033	49.539	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)