FMO DATABASE

FMODB ID: K9RK3

Calculation Name: 5MQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9J7C2

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3441535.988449
FMO2-HF: Nuclear repulsion	3333135.163626
FMO2-HF: Total energy	-108400.824823
FMO2-MP2: Total energy	-108720.946144

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-24.479	-15.505	3.46	-6.008	-6.428	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.004

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	3	SER	0	-0.029	-0.010	2.342	-6.909	-2.539	1.310	-2.804	-2.876	0.027
4	A	4	GLY	0	0.029	0.006	2.473	-3.456	-2.381	1.089	-0.971	-1.193	-0.010
5	A	5	THR	0	-0.029	-0.016	5.015	0.029	0.070	-0.001	-0.004	-0.036	0.000
6	A	6	GLU	-1	-0.916	-0.946	7.366	-1.435	-1.435	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.027	-0.035	7.843	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.031	0.013	3.897	-2.097	-2.038	0.000	-0.139	0.079	-0.001
9	A	9	ASN	0	0.015	0.035	7.255	-0.449	-0.449	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.015	0.019	9.990	0.313	0.313	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.027	1.004	13.207	0.439	0.439	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.031	-0.025	15.931	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.047	0.016	10.873	0.111	0.111	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.023	-0.009	12.819	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.125	-0.052	14.105	0.070	0.070	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.056	-0.016	14.739	0.084	0.084	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.046	-0.027	9.814	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.814	-0.863	11.111	-1.065	-1.065	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.037	-0.035	6.971	-0.332	-0.332	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.886	-0.940	2.747	-7.823	-4.804	0.932	-1.954	-1.997	-0.021
21	A	21	SER	0	0.063	0.043	6.046	0.505	0.505	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.023	0.002	7.802	0.121	0.121	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.071	-0.057	9.506	0.221	0.221	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.857	0.937	2.828	-2.067	-1.657	0.130	-0.136	-0.405	0.000
25	A	25	SER	0	0.014	0.012	8.599	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.868	-0.944	11.039	-0.656	-0.656	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.091	-0.035	11.595	0.107	0.107	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.092	-0.048	13.025	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.024	0.010	17.089	0.046	0.046	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.007	-0.001	20.748	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.029	0.002	23.399	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.049	0.018	25.613	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.007	-0.006	28.781	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.027	-0.022	30.476	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.053	-0.018	31.673	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.013	-0.003	30.759	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.013	-0.007	33.422	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.007	0.021	35.197	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.982	-0.985	35.316	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.004	-0.013	30.167	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.002	0.003	29.525	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.004	-0.008	28.164	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.048	0.014	28.722	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.079	0.029	29.085	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.886	0.928	32.226	0.223	0.223	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.001	-0.016	34.740	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.032	0.028	34.481	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.006	0.001	36.908	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.864	0.953	39.291	0.151	0.151	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.923	0.978	40.314	0.122	0.122	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.010	0.009	42.923	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.028	0.016	43.359	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.065	0.012	46.774	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.884	0.973	45.941	0.088	0.088	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.940	0.968	48.987	0.068	0.068	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.017	0.012	52.202	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.116	-0.089	55.886	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.050	0.012	59.023	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.008	0.005	60.069	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.019	0.011	61.989	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.055	0.015	65.030	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.951	0.971	67.356	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.923	0.975	65.499	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.038	0.003	68.044	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.031	-0.015	64.622	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.814	-0.865	59.253	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.028	0.000	59.090	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.035	-0.017	53.117	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.801	-0.909	50.904	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.008	-0.002	49.068	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.081	0.093	46.347	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.017	0.015	46.044	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.041	-0.030	47.098	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.016	0.003	41.407	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.825	-0.904	41.956	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.043	-0.023	40.865	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.093	-0.035	42.836	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.945	0.971	44.772	0.083	0.083	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.000	0.018	43.209	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.832	-0.894	46.254	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.025	47.202	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.013	0.000	50.332	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.004	53.474	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.039	0.010	53.489	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.018	0.001	58.119	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.832	-0.908	61.322	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.035	-0.037	62.934	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.864	-0.907	65.960	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.002	-0.006	63.946	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.933	64.587	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.868	-0.927	59.354	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.044	-0.027	57.420	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.906	0.949	54.786	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.004	-0.017	51.316	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.055	0.043	49.472	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.001	-0.011	44.442	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.004	0.002	48.523	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.019	0.020	42.905	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.000	0.000	49.659	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.003	0.006	52.807	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.064	-0.046	49.186	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.022	0.008	46.721	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.001	0.003	41.711	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.041	-0.013	43.008	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.006	-0.050	38.812	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.002	-0.001	38.793	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.024	-0.029	39.156	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.005	0.007	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.031	-0.016	33.643	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.018	0.006	34.778	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.798	-0.909	36.486	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.015	0.017	28.687	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.022	-0.017	29.859	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.021	0.018	33.839	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.044	-0.023	35.890	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.114	-0.129	37.374	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.886	0.938	37.945	0.165	0.165	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.041	0.035	41.249	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.003	-0.001	43.987	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.030	0.013	45.585	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.869	0.934	47.021	0.110	0.110	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.018	0.008	48.997	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.911	0.972	49.677	0.090	0.090	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.001	0.007	53.764	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.023	0.010	55.943	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.028	0.004	58.542	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.841	-0.922	62.031	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.975	0.954	64.793	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.009	-0.002	67.657	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.045	-0.012	65.509	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.847	-0.922	68.034	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.061	-0.049	66.566	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.029	-0.001	60.717	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.833	0.938	63.077	0.056	0.056	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.020	0.020	58.188	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.040	-0.044	59.970	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.008	0.020	54.812	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.004	-0.013	57.832	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.079	0.033	56.720	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.021	0.047	54.567	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.058	-0.059	56.881	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.006	0.010	59.356	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.003	-0.007	56.083	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.024	0.010	60.441	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.066	-0.037	62.927	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.884	-0.932	63.753	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.066	-0.026	65.014	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.010	0.011	62.688	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.016	-0.011	64.571	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.005	0.001	65.861	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.042	-0.012	67.712	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.026	-0.010	63.555	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.025	0.010	66.884	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.005	0.008	63.757	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.023	0.006	61.302	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.016	0.000	58.103	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.017	0.013	61.156	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.001	0.008	59.847	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.007	-0.013	61.784	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.834	-0.919	59.582	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.022	0.001	63.060	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.043	0.028	62.095	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.066	-0.031	64.521	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.052	-0.025	65.340	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.794	0.901	56.817	0.066	0.066	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.011	0.016	61.185	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.002	0.005	54.741	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.034	0.036	58.155	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.973	-1.008	53.778	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.053	0.019	54.350	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.022	-0.001	48.428	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.016	-0.004	51.072	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.011	-0.006	49.884	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.018	0.002	44.377	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.027	-0.020	48.427	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.050	0.010	47.272	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.003	0.015	48.729	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.028	0.008	44.070	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.046	0.019	39.293	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.009	-0.013	39.160	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.064	0.038	41.299	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.013	-0.022	41.311	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.023	-0.032	38.212	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.843	0.929	36.626	0.145	0.145	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.033	-0.004	43.457	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.006	-0.011	44.312	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.033	0.013	46.074	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.939	-0.958	46.170	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.012	-0.032	48.441	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.039	0.011	50.161	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.001	-0.010	46.876	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.041	0.018	49.073	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.032	0.016	44.116	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.017	-0.005	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.031	0.007	47.280	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.833	0.937	49.793	0.079	0.079	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.002	0.004	51.291	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.030	0.010	53.863	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.016	-0.014	53.900	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.878	-0.934	57.109	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.019	0.012	56.775	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.039	-0.016	60.996	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.023	0.009	64.147	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.030	0.014	66.560	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.094	0.043	70.048	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.018	-0.016	69.166	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.011	-0.022	66.099	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.058	-0.019	64.908	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.005	0.018	61.723	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.851	0.914	59.199	0.052	0.052	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.008	0.018	55.832	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.043	-0.045	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.024	0.011	50.017	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.005	0.008	45.758	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.049	-0.004	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.002	0.004	41.596	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.008	-0.013	43.628	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.947	-0.991	42.981	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.891	-0.941	41.896	-0.128	-0.128	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.100	-0.011	40.459	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.842	-0.908	35.559	-0.204	-0.204	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.002	-0.003	34.816	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.002	0.014	33.982	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.004	-0.006	30.498	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.010	-0.007	25.498	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.035	-0.018	29.429	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.002	0.006	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.040	-0.020	28.229	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.048	0.041	30.990	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.024	0.010	34.203	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.052	-0.028	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.043	0.021	37.253	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.014	-0.003	35.636	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.088	0.037	39.130	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.019	-0.003	40.375	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.037	0.007	41.029	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.008	-0.018	44.262	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.026	-0.007	46.346	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.020	-0.005	42.666	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.006	0.002	48.221	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.007	0.002	51.618	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.893	0.941	53.791	0.020	0.020	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.015	0.010	57.429	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.865	0.928	60.308	0.015	0.015	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.001	-0.015	62.366	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.028	0.003	61.391	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.808	0.918	55.777	0.032	0.032	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.036	0.021	53.248	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.086	-0.095	50.794	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.901	-0.939	45.576	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.000	0.020	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.877	0.935	47.871	0.049	0.049	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.049	-0.041	49.725	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.776	-0.888	51.813	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.001	0.001	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.011	-0.027	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.817	-0.921	51.082	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.054	-0.025	53.428	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.038	-0.026	53.807	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.862	0.944	47.098	0.069	0.069	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.904	-0.959	54.104	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.026	-0.006	55.198	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.031	0.033	51.625	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.733	-0.837	55.782	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.031	-0.026	56.344	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.066	-0.014	57.326	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.000	-0.007	58.263	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.025	-0.011	56.389	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.070	-0.026	58.491	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.023	-0.024	57.719	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.026	0.009	54.191	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.957	0.986	50.250	0.050	0.050	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.018	-0.039	48.589	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.073	-0.029	43.161	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.956	-0.973	45.403	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.929	-0.972	41.114	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.044	-0.025	41.587	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.871	-0.931	44.010	-0.057	-0.057	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.094	-0.041	37.788	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.040	-0.014	37.434	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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