FMO DATABASE

FMODB ID: K3ZJ3

Calculation Name: 7LMC-A-Xray415

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LMC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-05-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Auto-FMO protocol ver. 2.20221222

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-4237476.859033
FMO2-HF: Nuclear repulsion	4115809.871749
FMO2-HF: Total energy	-121666.987283
FMO2-MP2: Total energy	-122010.757637

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.
1.55	3.109	0.056	-0.787	-0.828	0.001

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 : 0.009 / 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	3	PHE	0	0.034	0.019	3.841	-1.311	-0.403	-0.005	-0.531	-0.372	0.001
214	A	214	ASN	0	-0.069	-0.031	3.527	3.220	3.838	0.062	-0.256	-0.424	0.000
215	A	215	GLY	0	0.000	0.013	5.367	-0.627	-0.594	-0.001	0.000	-0.032	0.000
4	A	4	ARG	1	0.908	0.954	6.903	1.033	1.033	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.983	0.999	10.164	0.369	0.369	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.053	-0.031	8.446	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.042	13.885	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	-0.001	15.947	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.025	16.553	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.006	-0.030	18.951	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	0.012	22.264	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.950	0.966	23.543	0.171	0.171	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.024	25.158	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.815	-0.888	24.540	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.065	-0.022	28.543	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.035	30.301	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	-0.002	29.958	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.016	0.019	33.444	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.027	0.012	37.070	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.033	-0.026	39.064	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.003	-0.015	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.078	-0.022	44.794	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.001	-0.002	47.771	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.025	-0.022	49.027	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.002	0.024	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.031	0.025	40.300	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.006	38.529	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.029	34.771	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.003	36.744	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.010	0.011	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.061	-0.042	34.987	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.003	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.831	-0.932	36.495	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.913	-0.967	39.133	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.012	40.513	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	0.003	39.206	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.004	37.283	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.006	37.665	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.024	37.513	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.827	0.910	40.137	0.049	0.049	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.010	-0.006	39.780	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.012	42.753	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.019	-0.026	44.568	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.026	47.467	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.037	0.006	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.033	48.825	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.928	-0.964	49.867	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.858	-0.903	51.073	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.008	44.855	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.019	49.148	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.031	-0.026	51.068	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.025	49.206	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.013	52.250	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.034	46.169	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.879	-0.935	51.115	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.885	-0.943	53.454	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.074	-0.044	51.382	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	0.002	49.242	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.022	0.001	52.397	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.883	0.941	56.041	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.910	0.983	51.101	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.012	54.014	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.004	-0.018	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.078	0.030	50.766	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.012	52.080	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.009	-0.005	46.729	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.028	0.014	46.846	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.012	0.005	41.547	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.001	0.004	41.156	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.028	0.011	38.733	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.009	38.516	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.024	39.181	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.013	0.012	42.140	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.011	42.952	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	-0.003	40.549	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.920	0.966	45.151	0.040	0.040	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.023	46.275	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.038	48.479	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.010	-0.009	50.318	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.832	0.930	48.150	0.037	0.037	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.001	0.013	46.793	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.053	0.033	46.020	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.034	41.742	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.013	42.094	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.001	40.827	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.006	38.219	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.012	41.568	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.857	0.930	41.620	0.051	0.051	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.018	43.011	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.947	0.990	43.861	0.041	0.041	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.005	42.683	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.897	-0.956	45.774	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.027	42.443	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.041	0.022	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.030	-0.019	34.549	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	-0.007	36.876	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.901	0.946	31.852	0.078	0.078	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.028	31.804	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	0.008	28.476	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.974	0.984	29.077	0.104	0.104	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.010	28.969	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.959	27.982	0.121	0.121	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.001	0.013	30.847	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.002	28.058	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.860	0.934	31.008	0.070	0.070	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.063	-0.023	25.896	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.058	0.011	27.832	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	-0.002	27.246	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.011	0.003	24.347	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.024	-0.014	22.535	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.003	18.543	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.006	21.507	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.013	-0.005	19.457	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.028	0.016	21.696	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.030	-0.004	24.062	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.016	25.840	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.016	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.026	30.871	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.008	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.015	35.074	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.045	-0.008	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.031	-0.004	27.126	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.024	28.350	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.009	24.185	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.011	19.592	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	0.002	19.602	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.050	0.021	17.426	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	-0.011	19.627	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.015	21.524	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.040	0.007	23.350	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.797	0.893	23.578	0.099	0.099	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.009	27.105	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.024	-0.008	30.000	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.051	-0.039	31.545	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.071	-0.017	31.149	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.048	0.016	27.128	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.967	0.979	25.254	0.102	0.102	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.035	25.493	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.030	26.353	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	-0.022	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.079	0.057	31.338	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.024	0.004	34.467	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.023	37.255	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.012	-0.016	32.356	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.001	0.035	33.531	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.032	-0.002	35.213	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.045	29.844	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.002	28.436	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.000	-0.005	26.049	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.025	21.707	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.053	0.013	21.467	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.029	20.210	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.919	-0.948	19.909	-0.249	-0.249	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	-0.004	20.586	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.903	-0.951	22.307	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.071	-0.019	24.944	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.019	-0.009	24.699	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.028	25.427	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.009	-0.007	26.331	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.008	26.943	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	-0.036	28.600	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.008	0.030	30.530	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.054	0.064	31.559	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.021	-0.017	33.342	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.041	-0.014	36.546	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.843	-0.904	34.218	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.010	35.465	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.005	-0.013	37.298	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.035	34.399	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.037	33.341	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.011	30.140	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.042	30.516	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.018	32.370	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.000	33.791	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.009	34.711	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.882	33.192	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.057	-0.046	31.782	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.892	-0.938	34.946	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.030	-0.012	37.839	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.015	38.893	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.098	0.020	37.248	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.060	-0.026	31.198	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	0.006	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.017	37.237	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.059	-0.019	35.510	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.000	-0.010	40.772	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.735	-0.864	42.067	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.879	0.930	43.551	0.037	0.037	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.019	0.008	45.144	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.047	-0.028	46.258	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.043	0.024	45.758	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.012	41.333	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	-0.004	40.867	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.000	0.008	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.014	36.745	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.037	-0.027	34.485	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.925	29.660	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.061	-0.032	29.702	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.010	23.553	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.004	0.008	22.427	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.006	-0.053	21.881	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.010	20.332	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	-0.008	18.174	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.024	17.100	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.025	-0.020	17.077	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.017	14.937	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.030	0.013	12.791	0.041	0.041	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.008	12.492	0.055	0.055	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.016	12.572	0.063	0.063	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	-0.006	8.857	0.122	0.122	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.005	7.911	0.300	0.300	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	0.001	8.939	0.186	0.186	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.037	5.512	0.060	0.060	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.905	-0.966	7.523	0.102	0.102	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.970	10.543	-0.393	-0.393	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.084	-0.036	13.510	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.023	0.006	13.371	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.022	14.698	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.022	0.002	18.584	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.964	21.109	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.006	-0.013	24.527	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.034	24.859	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.002	0.004	26.787	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	0.008	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.021	28.118	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	-0.012	30.514	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.915	-0.946	32.102	0.013	0.013	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.012	0.001	24.989	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	-0.003	29.730	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.014	31.414	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.025	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.003	0.000	28.839	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.001	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.910	0.975	33.227	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.015	-0.001	29.054	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.006	0.000	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	0.003	22.644	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.923	27.271	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.027	27.839	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	0.011	23.547	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.007	-0.022	27.437	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.073	0.006	27.234	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.883	-0.942	27.068	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.044	0.030	23.677	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.050	-0.029	22.448	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.926	-0.955	22.754	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.025	-0.017	19.348	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.018	17.653	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.023	17.794	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.002	-0.006	16.115	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.007	12.040	0.019	0.019	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.024	14.432	0.054	0.054	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	-0.004	17.304	0.023	0.023	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.029	9.340	0.198	0.198	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.014	-0.018	11.614	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.018	0.004	14.205	0.013	0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.003	0.023	15.098	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.021	18.598	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.025	20.253	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.018	21.655	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.904	-0.957	21.440	0.100	0.100	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.014	0.026	15.355	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.046	-0.030	20.469	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	-0.003	23.357	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.020	0.018	20.054	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	0.009	21.339	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.872	0.941	22.600	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.948	24.152	0.034	0.034	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.015	18.807	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.030	23.491	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.083	-0.029	26.423	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.052	-0.021	26.023	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.031	25.411	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.044	-0.040	18.061	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.026	-0.017	21.109	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.015	22.397	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.934	0.971	14.134	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.029	-0.016	14.739	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.036	0.028	12.896	0.034	0.034	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.006	8.020	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.002	10.728	-0.094	-0.094	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.016	12.721	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.013	15.900	0.027	0.027	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.019	-0.003	19.064	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.014	18.679	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.874	-0.941	16.464	-0.174	-0.174	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.761	-0.863	18.006	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.901	-0.952	18.909	-0.155	-0.155	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.024	13.133	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.022	-0.009	15.913	0.032	0.032	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	0.001	14.928	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.000	-0.006	14.173	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.845	-0.919	13.178	-0.420	-0.420	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	-0.010	9.635	-0.173	-0.173	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.015	0.000	9.376	-0.134	-0.134	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.917	0.958	10.465	0.321	0.321	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.013	-0.012	6.541	-0.268	-0.268	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.037	0.007	5.451	-0.643	-0.643	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.031	-0.014	5.729	0.042	0.042	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.015	0.027	7.432	0.211	0.211	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.035	-0.030	8.972	-0.124	-0.124	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.026	0.018	12.661	0.038	0.038	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.003	-0.019	14.148	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.037	0.006	18.120	-0.018	-0.018	0.000	0.000	0.000	0.000

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