FMO DATABASE

FMODB ID: 4J63N

Calculation Name: 3G87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G87

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JF88

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4056606.476816
FMO2-HF: Nuclear repulsion	3945051.997824
FMO2-HF: Total energy	-111554.478992
FMO2-MP2: Total energy	-111879.231951

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-22.199	-16.307	6.721	-5.787	-6.828	-0.042

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.019

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	6	LEU	0	0.005	0.039	3.896	-2.685	-1.141	-0.005	-0.678	-0.862	0.001
4	A	7	ASN	0	0.028	0.002	4.169	0.363	0.543	-0.001	-0.028	-0.150	0.000
5	A	8	THR	0	-0.009	-0.003	6.092	0.813	0.813	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.001	0.004	8.706	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.034	-0.015	10.848	0.274	0.274	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.054	0.021	13.661	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.018	0.011	17.127	0.067	0.067	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.055	0.033	19.314	0.008	0.008	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.011	-0.013	22.790	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.029	-0.020	25.523	0.012	0.012	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.033	-0.021	21.801	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.023	0.032	23.667	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.005	-0.014	26.317	0.021	0.021	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.812	0.886	28.208	0.133	0.133	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.039	0.028	28.956	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.075	-0.006	25.131	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.055	0.017	24.043	0.015	0.015	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.013	0.001	24.988	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.024	-0.003	26.111	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.003	0.011	20.927	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.013	-0.013	25.023	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.797	-0.854	28.331	-0.241	-0.241	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.699	0.806	19.718	0.574	0.574	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.011	-0.007	21.238	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.036	0.024	27.285	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.890	-0.943	30.331	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.020	0.011	25.319	0.010	0.010	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.040	-0.044	29.466	0.004	0.004	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.002	0.011	31.096	0.014	0.014	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.045	-0.042	30.417	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.015	-0.020	30.450	0.011	0.011	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.784	-0.883	32.577	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.047	-0.019	35.749	0.012	0.012	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.059	-0.033	33.698	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.046	-0.019	32.408	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.021	0.005	36.917	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.039	-0.035	34.531	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.047	-0.040	35.873	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.018	-0.001	30.112	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.876	0.913	31.231	0.229	0.229	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.008	0.009	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.058	-0.025	32.619	0.005	0.005	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.063	-0.021	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.042	-0.008	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.851	-0.943	31.371	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.775	-0.870	33.851	-0.148	-0.148	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.000	-0.004	35.841	0.009	0.009	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.792	0.872	38.794	0.138	0.138	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.879	-0.913	36.614	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.811	-0.891	36.518	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.006	0.000	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.033	0.007	31.593	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.837	0.926	33.687	0.123	0.123	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.079	0.032	31.716	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.030	0.006	32.678	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.019	-0.005	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.049	-0.045	28.728	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.000	-0.023	28.200	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.050	0.015	27.899	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.045	0.020	28.514	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.016	-0.012	23.390	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.043	-0.018	23.833	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.043	0.020	23.996	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.036	0.019	22.279	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.038	-0.020	19.988	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.010	0.002	19.380	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.001	0.000	20.497	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.035	-0.026	16.419	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.005	-0.004	15.130	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.033	0.015	16.410	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.032	0.019	18.243	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.812	0.913	8.078	2.319	2.319	0.000	0.000	0.000	0.000
75	A	78	CYS	0	-0.060	-0.019	13.672	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.871	-0.932	15.159	-0.523	-0.523	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.830	-0.880	15.642	-0.670	-0.670	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.090	-0.065	10.527	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.007	0.004	11.584	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.851	-0.914	7.076	-3.080	-3.080	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.010	-0.010	9.995	0.206	0.206	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.047	-0.012	9.382	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.805	-0.907	8.078	-0.942	-0.942	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.050	-0.035	9.500	0.255	0.255	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.014	0.013	11.983	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.023	0.008	14.453	0.118	0.118	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.031	0.008	15.682	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.064	-0.020	18.215	0.034	0.034	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.009	-0.025	20.593	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.029	0.000	24.092	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.081	0.039	20.499	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.787	-0.844	20.249	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.002	-0.008	21.522	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.009	-0.014	19.819	0.012	0.012	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.023	0.017	17.867	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.009	-0.013	18.847	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.051	-0.008	21.727	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.003	-0.001	16.567	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.009	0.009	17.820	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.009	0.009	19.625	0.034	0.034	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.064	-0.015	22.888	0.023	0.023	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.030	-0.015	25.222	0.031	0.031	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.747	-0.838	25.556	-0.239	-0.239	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.059	0.017	25.190	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.777	-0.859	27.101	-0.183	-0.183	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.090	-0.077	30.127	0.017	0.017	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.039	0.012	27.364	0.011	0.011	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.003	0.015	28.396	0.008	0.008	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.891	0.934	30.318	0.185	0.185	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.072	-0.009	29.597	0.016	0.016	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.014	0.004	27.417	0.012	0.012	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.041	0.016	30.671	0.010	0.010	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.886	0.959	34.011	0.122	0.122	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.867	0.918	27.364	0.168	0.168	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.021	0.013	32.018	0.009	0.009	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.857	-0.918	33.542	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.053	-0.015	36.625	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.032	-0.002	30.374	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.050	-0.037	35.858	0.007	0.007	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.047	-0.035	37.727	0.008	0.008	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.035	-0.003	38.384	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.842	0.908	40.436	0.073	0.073	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.882	-0.940	42.382	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.012	0.005	39.434	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.046	-0.025	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.017	-0.006	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.008	0.007	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.001	0.014	27.549	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.000	0.001	28.637	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.022	-0.013	25.565	0.002	0.002	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.048	-0.048	26.903	0.015	0.015	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.000	0.019	28.389	0.009	0.009	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.010	-0.037	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.857	0.904	26.603	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.799	-0.880	29.536	0.081	0.081	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.053	-0.016	31.747	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.009	0.010	30.006	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.818	-0.921	32.159	0.027	0.027	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.857	0.930	35.538	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.039	-0.034	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.030	-0.012	35.589	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.885	-0.932	39.643	0.018	0.018	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.897	-0.945	41.612	0.032	0.032	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.087	-0.053	42.017	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.007	0.005	44.769	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.089	-0.036	40.138	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.033	0.000	40.869	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.819	-0.893	41.301	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.073	-0.068	36.445	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.007	0.008	34.353	0.006	0.006	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.018	-0.012	28.466	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.033	0.031	29.906	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.068	-0.054	24.415	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.790	-0.884	23.320	0.058	0.058	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.010	0.016	20.877	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.005	-0.027	18.290	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.033	0.014	19.436	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.004	0.018	22.506	0.010	0.010	0.000	0.000	0.000	0.000
159	A	162	GLN	0	-0.001	-0.007	20.727	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.028	0.035	23.671	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.018	-0.009	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.014	0.025	28.629	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.043	-0.041	32.211	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.090	0.050	34.393	0.007	0.007	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.009	0.010	38.147	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.019	-0.011	40.492	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.090	0.040	41.555	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.791	-0.881	41.258	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.041	0.018	35.701	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.024	0.005	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.900	0.940	41.365	0.019	0.019	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.047	0.011	37.409	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.951	-0.971	37.827	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.003	0.000	38.899	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.016	0.010	38.967	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.035	-0.013	34.280	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.039	-0.025	34.998	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.849	0.902	36.182	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.839	-0.902	35.529	0.044	0.044	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.884	0.943	27.203	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.057	-0.010	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.955	0.970	28.243	0.010	0.010	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.043	-0.007	31.580	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.020	-0.005	29.002	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.929	0.980	32.086	0.046	0.046	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.025	-0.011	28.874	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.005	-0.011	32.754	0.011	0.011	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.008	0.000	33.559	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.010	0.002	35.694	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.064	0.038	36.985	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.002	0.012	35.598	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.029	-0.015	31.192	0.003	0.003	0.000	0.000	0.000	0.000
193	A	196	HIS	0	0.019	0.051	27.479	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.028	0.003	31.300	0.011	0.011	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.863	0.905	34.585	0.017	0.017	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.010	-0.004	37.977	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.035	0.016	34.089	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.952	0.986	34.950	0.035	0.035	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.018	0.006	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.040	0.027	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.019	-0.020	33.891	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.009	-0.006	36.305	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.015	0.016	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.004	-0.010	30.934	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.011	0.006	35.680	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.001	0.003	36.665	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	HIS	0	-0.046	-0.030	34.953	0.006	0.006	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.026	0.003	31.224	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.017	0.003	35.327	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.028	0.002	38.163	0.005	0.005	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.037	-0.016	33.464	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.789	0.873	33.871	0.110	0.110	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.014	0.016	28.212	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.003	0.014	26.866	0.015	0.015	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.753	-0.871	25.436	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.045	-0.048	20.692	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.008	0.013	20.505	0.018	0.018	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.004	0.009	14.253	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.008	-0.013	15.471	0.021	0.021	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.032	0.027	15.884	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.055	-0.025	15.454	0.059	0.059	0.000	0.000	0.000	0.000
222	A	225	SER	0	-0.003	0.011	18.354	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.051	-0.075	20.915	0.033	0.033	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.034	0.032	22.628	0.021	0.021	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.023	0.005	23.488	0.016	0.016	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.004	0.008	20.282	0.027	0.027	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.882	0.939	19.553	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.027	0.005	18.236	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	232	TYR	0	-0.067	-0.056	20.322	0.030	0.030	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.837	-0.883	23.134	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.035	-0.034	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.014	-0.008	27.545	0.014	0.014	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.715	0.806	29.042	0.046	0.046	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.053	0.026	25.787	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.005	-0.015	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.875	-0.900	31.066	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.011	0.003	27.564	0.004	0.004	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.031	0.011	25.922	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.018	-0.005	28.309	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	GLN	0	0.019	0.006	30.560	0.004	0.004	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.023	0.001	24.807	0.015	0.015	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.007	0.004	28.819	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.059	-0.030	31.571	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.044	-0.032	29.578	0.016	0.016	0.000	0.000	0.000	0.000
245	A	248	PRO	0	-0.003	0.004	27.673	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	249	VAL	0	-0.006	-0.001	22.331	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.808	0.874	22.778	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	251	TRP	0	0.021	0.021	14.598	0.019	0.019	0.000	0.000	0.000	0.000
249	A	252	CYS	0	-0.005	-0.005	17.547	0.023	0.023	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.835	-0.898	17.564	0.101	0.101	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.001	-0.011	17.258	0.023	0.023	0.000	0.000	0.000	0.000
252	A	255	ILE	0	-0.001	0.007	11.819	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.844	0.904	13.055	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	257	TYR	0	0.038	0.019	14.983	0.064	0.064	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.031	0.019	10.900	0.045	0.045	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.041	-0.025	9.124	0.109	0.109	0.000	0.000	0.000	0.000
257	A	260	ALA	0	-0.032	-0.005	11.417	0.183	0.183	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.045	0.024	13.399	0.069	0.069	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.003	0.002	8.547	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.013	-0.007	10.631	0.177	0.177	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.993	-1.005	12.342	0.361	0.361	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.795	0.881	11.247	-0.277	-0.277	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.023	0.010	12.057	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.852	-0.909	7.776	0.794	0.794	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.032	-0.017	3.275	-0.847	0.012	0.207	-0.453	-0.614	0.004
266	A	269	ILE	0	0.042	0.020	4.513	-1.833	-1.676	-0.001	-0.045	-0.112	0.000
267	A	270	GLU	-1	-0.875	-0.929	2.136	-15.245	-12.145	6.519	-4.543	-5.076	-0.047
268	A	271	PHE	0	0.020	-0.028	4.022	0.331	0.383	0.002	-0.040	-0.014	0.000
269	A	272	THR	0	0.016	0.013	7.472	0.004	0.004	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.779	-0.873	9.175	-0.288	-0.288	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.025	-0.013	12.582	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.083	0.007	15.480	0.083	0.083	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.079	-0.027	18.726	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.000	-0.001	19.193	0.046	0.046	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.766	-0.842	15.722	-0.386	-0.386	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.000	-0.004	16.377	0.049	0.049	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.025	-0.025	14.762	0.072	0.072	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.004	-0.022	11.085	0.009	0.009	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.790	0.853	13.104	0.339	0.339	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.067	-0.021	15.924	0.081	0.081	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.032	0.008	9.545	0.107	0.107	0.000	0.000	0.000	0.000
282	A	285	HIS	0	0.031	0.025	12.255	0.123	0.123	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.001	-0.011	13.139	0.108	0.108	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.009	-0.003	14.297	0.055	0.055	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.829	0.934	5.725	-1.635	-1.635	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.844	0.943	13.136	-0.074	-0.074	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.046	-0.037	15.366	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.005	-0.017	15.734	0.006	0.006	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.000	0.017	16.031	0.074	0.074	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.036	0.025	13.541	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)