FMO DATABASE

FMODB ID: Z6Y4N

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	OptH
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	-4576298.215258
FMO2-HF: Nuclear repulsion	4458589.004687
FMO2-HF: Total energy	-117709.210571
FMO2-MP2: Total energy	-118054.294612

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.
-10.18	-5.267	0.236	-2.222	-2.927	0

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 : 0.029 / q_NPA : 0.005

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	0.008	0.005	3.345	-5.229	-2.265	0.060	-1.420	-1.603	0.007
4	A	3	THR	0	0.035	0.018	2.684	-4.000	-2.232	0.177	-0.776	-1.169	-0.007
5	A	4	GLN	0	0.014	0.008	4.309	-0.142	0.039	-0.001	-0.026	-0.155	0.000
6	A	5	PRO	0	-0.024	0.005	6.892	0.501	0.501	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.934	-0.982	10.186	0.311	0.311	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.010	-0.011	13.240	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.061	0.019	13.392	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.944	-0.972	16.518	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.841	0.916	19.542	0.072	0.072	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.011	0.007	17.092	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.872	-0.946	21.240	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	13	PRO	0	-0.039	-0.027	21.321	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.004	0.003	21.014	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.012	0.009	19.523	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.877	0.927	16.584	0.196	0.196	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.030	-0.007	16.102	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.003	-0.002	16.206	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.034	-0.001	14.874	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.013	-0.019	10.805	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.001	0.003	7.953	-0.273	-0.273	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.795	0.921	7.367	0.639	0.639	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.044	-0.004	8.291	-0.321	-0.321	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.812	-0.906	7.453	-0.916	-0.916	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.037	0.009	9.461	0.045	0.045	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.001	0.000	10.930	0.125	0.125	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.019	-0.002	13.496	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.894	-0.947	12.938	-0.406	-0.406	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.027	-0.024	10.430	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.025	-0.016	12.344	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.014	0.006	15.577	0.007	0.007	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.023	0.019	12.490	0.009	0.009	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.034	-0.026	12.007	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.755	0.854	15.100	0.352	0.352	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.917	-0.946	18.042	-0.362	-0.362	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.002	0.004	15.409	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.071	-0.036	17.460	0.019	0.019	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.008	-0.012	18.904	0.036	0.036	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.006	0.028	21.149	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.990	0.998	17.866	0.573	0.573	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.694	0.802	21.895	0.350	0.350	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.935	0.982	24.235	0.267	0.267	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.939	-0.969	24.066	-0.351	-0.351	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.039	-0.019	25.458	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.022	0.008	27.421	0.020	0.020	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.005	-0.005	29.796	0.017	0.017	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.014	0.000	30.604	0.017	0.017	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.786	-0.875	27.681	-0.263	-0.263	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.000	-0.003	32.449	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.036	-0.006	35.462	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.019	-0.002	35.017	0.009	0.009	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.041	-0.013	35.882	0.008	0.008	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.015	0.013	37.791	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.052	-0.020	38.430	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.011	-0.002	39.729	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.021	-0.002	35.896	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.054	-0.025	39.223	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.789	-0.855	34.828	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.896	-0.947	38.017	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.074	-0.049	37.820	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.005	0.013	39.160	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.007	-0.015	40.007	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.093	0.053	41.213	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.922	-0.978	42.415	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.070	-0.026	41.014	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.002	0.003	42.308	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.904	0.954	32.264	0.144	0.144	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.009	0.007	37.876	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.040	-0.013	34.390	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.018	-0.007	33.173	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.001	0.000	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.757	0.851	30.716	0.198	0.198	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.031	-0.019	35.973	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.023	-0.038	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.894	0.933	39.097	0.110	0.110	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.009	-0.004	41.420	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.002	0.001	43.423	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	PRO	0	-0.017	-0.008	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.013	0.031	49.617	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.068	-0.039	50.751	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.032	0.009	46.041	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.022	0.023	45.167	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.001	0.001	41.706	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.024	0.011	36.753	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.007	0.003	36.365	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.058	-0.070	27.917	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	CYS	0	-0.013	0.002	30.001	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.883	0.923	24.677	0.251	0.251	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.049	0.041	22.515	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.027	0.021	20.242	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.050	0.012	19.754	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.023	-0.011	20.820	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.029	0.032	19.257	0.016	0.016	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.004	0.010	16.177	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.051	0.004	20.749	0.025	0.025	0.000	0.000	0.000	0.000
97	A	96	ASN	0	0.030	0.017	23.187	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.015	0.000	26.770	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.811	-0.901	26.363	-0.244	-0.244	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.069	-0.018	22.616	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.710	-0.828	24.825	-0.279	-0.279	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.017	0.009	27.104	0.018	0.018	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.855	0.910	27.986	0.235	0.235	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.028	0.003	28.588	0.010	0.010	0.000	0.000	0.000	0.000
105	A	104	CYS	0	-0.002	0.009	30.378	0.018	0.018	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.007	-0.001	32.406	0.013	0.013	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.814	-0.888	32.024	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.005	0.001	33.453	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.011	0.007	36.355	0.009	0.009	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.925	0.954	36.370	0.148	0.148	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.755	0.866	34.610	0.156	0.156	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.019	0.013	39.973	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.908	0.976	41.618	0.094	0.094	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.021	0.022	40.802	0.004	0.004	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.015	0.006	41.696	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.010	0.002	35.214	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.004	-0.002	37.789	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.027	-0.008	31.377	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.052	0.007	32.691	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.940	-0.975	29.248	-0.221	-0.221	0.000	0.000	0.000	0.000
121	A	120	TYR	0	-0.098	-0.062	26.038	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.830	0.895	28.583	0.111	0.111	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.052	-0.011	23.055	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.015	0.033	23.280	0.012	0.012	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.029	-0.020	20.466	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.821	-0.892	22.991	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.052	-0.039	26.069	0.025	0.025	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.023	0.023	26.764	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.013	0.024	27.960	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.018	0.006	30.324	0.005	0.005	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.015	-0.018	30.577	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.055	0.020	29.006	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.007	0.006	31.170	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	HIS	0	0.041	0.004	33.701	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.769	-0.858	32.796	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.000	-0.013	33.747	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.005	-0.001	35.615	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.906	-0.944	38.645	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.023	-0.019	36.567	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.018	0.008	39.434	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.015	-0.004	41.084	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.003	0.007	41.698	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.011	-0.013	41.081	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.017	-0.010	44.234	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.013	-0.001	47.097	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	ASN	0	-0.062	-0.038	46.689	0.005	0.005	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.029	0.026	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.001	-0.006	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.928	0.966	46.874	0.083	0.083	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.048	-0.004	44.605	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.027	0.018	47.368	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.014	-0.020	43.107	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.771	-0.895	48.023	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.006	-0.007	47.745	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.870	0.941	48.423	0.063	0.063	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.813	0.904	47.017	0.073	0.073	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.029	0.029	41.919	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.011	0.007	39.970	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.002	0.007	36.808	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.027	0.004	33.892	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.034	0.015	30.522	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.000	0.021	25.236	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.008	-0.031	21.848	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.003	-0.002	23.393	0.016	0.016	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.021	0.011	25.190	0.015	0.015	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.031	-0.018	27.778	0.015	0.015	0.000	0.000	0.000	0.000
167	A	166	THR	0	0.003	-0.019	27.417	0.008	0.008	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.010	-0.012	28.930	0.013	0.013	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.008	0.005	31.771	0.010	0.010	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.044	0.018	33.020	0.008	0.008	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.021	-0.009	34.113	0.009	0.009	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.021	-0.014	35.868	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.003	0.000	37.633	0.006	0.006	0.000	0.000	0.000	0.000
174	A	173	HIS	0	-0.028	-0.019	38.626	0.005	0.005	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.037	0.022	40.140	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.014	-0.010	42.100	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.051	-0.026	43.327	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.915	-0.948	43.991	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.016	0.001	46.187	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.074	-0.042	44.247	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.081	-0.031	40.510	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	PRO	0	-0.016	-0.018	44.785	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	PRO	0	0.001	-0.005	45.499	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.015	0.016	40.898	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.043	-0.020	44.345	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.007	-0.014	38.294	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	GLN	0	0.013	0.008	36.758	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.002	-0.003	32.797	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.011	-0.020	31.420	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	189	HIS	0	0.043	0.012	25.960	0.022	0.022	0.000	0.000	0.000	0.000
191	A	190	GLN	0	0.031	0.013	22.929	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	191	PRO	0	-0.024	-0.012	25.077	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.011	0.026	22.871	0.005	0.005	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.032	-0.013	25.627	0.006	0.006	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.772	-0.890	26.914	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.752	-0.851	25.109	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.771	0.872	25.099	0.037	0.037	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.023	-0.013	23.197	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.100	0.061	24.099	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.021	-0.005	23.853	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.013	0.000	22.905	0.014	0.014	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.863	0.971	19.350	0.038	0.038	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.001	-0.012	18.702	0.006	0.006	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.889	-0.930	18.489	0.011	0.011	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.027	-0.020	17.168	0.008	0.008	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.966	0.988	13.952	-0.272	-0.272	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.020	-0.003	10.680	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.022	0.022	11.617	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.008	-0.003	11.674	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.037	-0.008	12.337	0.116	0.116	0.000	0.000	0.000	0.000
211	A	210	PHE	0	-0.013	-0.032	14.123	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.797	-0.865	11.378	-0.391	-0.391	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.041	-0.018	15.015	0.010	0.010	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.933	-0.973	11.545	0.249	0.249	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.001	-0.005	13.091	0.015	0.015	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.022	0.015	14.625	0.016	0.016	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.042	-0.021	17.423	0.015	0.015	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.039	-0.030	13.277	0.024	0.024	0.000	0.000	0.000	0.000
219	A	218	MET	0	-0.020	0.017	17.548	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	219	TRP	0	0.030	0.008	19.464	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.908	0.958	17.208	0.029	0.029	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.051	-0.032	16.447	0.037	0.037	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.005	0.006	22.008	0.008	0.008	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.032	0.003	24.859	0.006	0.006	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.013	0.024	25.548	0.009	0.009	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.033	-0.019	26.717	0.007	0.007	0.000	0.000	0.000	0.000
227	A	226	GLN	0	-0.082	-0.040	28.543	0.013	0.013	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.033	-0.026	30.078	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.002	0.012	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.009	-0.007	31.606	0.006	0.006	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.001	-0.017	33.734	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.921	-0.957	35.493	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.012	0.015	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.060	-0.015	29.160	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	234	PRO	0	0.069	0.034	30.516	0.009	0.009	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.019	0.008	31.535	0.006	0.006	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.765	0.848	29.705	0.036	0.036	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.922	0.989	34.461	0.061	0.061	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.010	0.006	37.699	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	GLN	0	-0.003	-0.008	40.344	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.030	0.004	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.014	0.008	41.749	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.014	-0.010	45.289	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.013	0.009	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.004	0.011	40.736	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.037	0.015	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	THR	0	-0.024	-0.015	36.411	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.014	0.017	34.731	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.032	-0.012	31.389	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	249	THR	0	0.006	-0.013	29.601	0.007	0.007	0.000	0.000	0.000	0.000
251	A	250	CYS	0	-0.017	-0.009	24.969	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.004	0.027	24.230	0.009	0.009	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.819	-0.913	24.431	-0.103	-0.103	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.068	-0.021	18.646	0.021	0.021	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.709	-0.856	19.620	-0.267	-0.267	0.000	0.000	0.000	0.000
256	A	255	PRO	0	-0.010	0.016	17.800	0.036	0.036	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.013	-0.013	19.956	0.024	0.024	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.851	0.929	23.521	0.081	0.081	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.779	-0.914	25.553	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.804	-0.899	24.964	-0.096	-0.096	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.000	-0.001	27.462	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.023	-0.016	29.689	0.004	0.004	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.917	-0.952	30.985	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	263	TYR	0	-0.050	-0.032	32.352	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.053	0.018	33.832	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.021	-0.001	35.790	0.003	0.003	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.841	0.914	35.296	0.044	0.044	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.002	0.002	36.591	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.001	0.004	39.163	0.002	0.002	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.029	-0.008	41.580	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.079	-0.034	42.850	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	GLY	0	-0.016	-0.009	44.552	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.032	-0.001	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	SER	0	-0.032	-0.010	43.014	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.014	-0.013	37.795	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.932	-0.951	37.773	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.004	-0.010	32.507	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.029	-0.016	31.490	0.008	0.008	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.013	0.005	28.117	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.034	-0.025	27.476	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.037	0.012	26.884	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	281	ARG	1	0.913	0.929	23.981	0.129	0.129	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.020	0.009	22.555	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	283	CYS	0	0.006	0.014	17.845	0.012	0.012	0.000	0.000	0.000	0.000
285	A	284	HIS	0	-0.010	-0.008	18.378	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.007	-0.002	18.794	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	286	PHE	0	-0.014	-0.012	20.844	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.853	-0.924	22.227	-0.263	-0.263	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.035	-0.025	21.415	0.006	0.006	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.056	-0.028	16.553	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.022	-0.007	20.643	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.052	0.046	23.759	0.030	0.030	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.824	-0.915	26.925	-0.205	-0.205	0.000	0.000	0.000	0.000
294	A	293	TRP	0	-0.010	0.007	24.432	0.014	0.014	0.000	0.000	0.000	0.000
295	A	294	THR	0	0.036	-0.001	28.203	0.008	0.008	0.000	0.000	0.000	0.000
296	A	295	THR	0	-0.063	-0.025	27.587	0.017	0.017	0.000	0.000	0.000	0.000
297	A	296	SER	0	0.064	0.027	25.994	0.008	0.008	0.000	0.000	0.000	0.000
298	A	297	GLN	0	0.011	0.010	28.712	0.022	0.022	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.914	0.950	31.344	0.144	0.144	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.012	0.029	28.126	0.011	0.011	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.014	0.001	28.336	0.009	0.009	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.061	-0.037	33.478	0.008	0.008	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.003	0.010	34.729	0.006	0.006	0.000	0.000	0.000	0.000
304	A	303	GLN	0	0.042	0.008	30.655	0.004	0.004	0.000	0.000	0.000	0.000
305	A	304	GLY	0	-0.010	-0.007	36.115	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	HIS	0	0.001	-0.008	38.825	0.006	0.006	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.053	0.053	38.653	0.005	0.005	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.007	-0.011	37.498	0.004	0.004	0.000	0.000	0.000	0.000
309	A	308	ALA	0	-0.032	-0.018	41.291	0.004	0.004	0.000	0.000	0.000	0.000
310	A	309	ASP	-1	-0.878	-0.940	44.031	-0.072	-0.072	0.000	0.000	0.000	0.000
311	A	310	ALA	0	-0.062	-0.017	43.766	0.004	0.004	0.000	0.000	0.000	0.000
312	A	311	PHE	0	-0.034	-0.042	41.933	0.003	0.003	0.000	0.000	0.000	0.000
313	A	312	TYR	0	-0.153	-0.098	45.935	0.004	0.004	0.000	0.000	0.000	0.000
314	A	313	PRO	0	0.022	0.030	49.537	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:0:SER)