FMO DATABASE

FMODB ID: P2K2R

Calculation Name: 1H1N-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H1N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TG26

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4655104.762935
FMO2-HF: Nuclear repulsion	4536020.641798
FMO2-HF: Total energy	-119084.121137
FMO2-MP2: Total energy	-119429.489556

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:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-228.72	-227.482	-0.008	-0.563	-0.668	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.897

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	VAL	0	0.037	0.041	3.780	-1.988	-0.750	-0.008	-0.563	-0.668	-0.002
4	A	4	PHE	0	0.010	0.016	6.404	3.646	3.646	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.070	-0.033	7.538	-3.327	-3.327	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.002	-0.012	9.502	-0.838	-0.838	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.058	0.013	10.232	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.009	-0.008	11.902	-0.910	-0.910	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.002	-0.002	14.447	0.370	0.370	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.009	-0.018	18.076	0.554	0.554	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.856	-0.943	20.651	-14.650	-14.650	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.092	-0.080	23.420	0.441	0.441	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.063	0.015	26.976	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.033	0.029	29.774	0.440	0.440	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.779	-0.873	29.851	-10.294	-10.294	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.028	0.003	30.438	0.318	0.318	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.064	0.025	34.656	0.192	0.192	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.047	0.016	36.947	0.257	0.257	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.034	-0.020	38.822	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.109	-0.062	41.477	0.344	0.344	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.013	0.019	39.696	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.007	-0.011	41.725	0.204	0.204	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.045	0.030	40.517	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.106	-0.063	41.358	0.087	0.087	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.862	-0.942	35.060	-8.889	-8.889	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.056	0.040	36.613	0.198	0.198	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.794	0.899	37.658	7.253	7.253	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.838	-0.920	39.111	-7.614	-7.614	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.057	-0.020	34.363	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.013	0.010	30.708	0.219	0.219	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.038	0.012	28.506	-0.335	-0.335	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.001	-0.009	24.308	0.072	0.072	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.827	-0.907	25.221	-11.669	-11.669	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.009	0.000	22.797	-0.557	-0.557	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.003	-0.002	21.561	-0.834	-0.834	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.040	-0.028	21.155	-0.785	-0.785	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.078	0.032	18.153	-0.964	-0.964	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.896	-0.952	17.132	-16.621	-16.621	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.069	-0.019	16.085	-1.278	-1.278	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.018	0.014	15.148	-1.654	-1.654	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.007	0.005	12.268	-1.930	-1.930	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.171	-0.090	11.297	-2.242	-2.242	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.902	0.947	11.205	19.153	19.153	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.030	-0.006	8.119	-2.458	-2.458	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.077	-0.001	8.525	-1.519	-1.519	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.012	-0.017	9.471	1.045	1.045	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.018	-0.005	11.773	0.752	0.752	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.028	0.012	14.826	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.741	0.864	18.457	13.075	13.075	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.022	0.000	21.564	0.117	0.117	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.024	0.003	24.839	0.334	0.334	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.015	-0.002	28.007	0.241	0.241	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.032	0.015	31.308	0.064	0.064	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.014	-0.007	34.637	0.114	0.114	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.806	-0.899	36.070	-8.130	-8.130	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.746	0.866	35.701	8.752	8.752	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.012	0.030	32.681	0.050	0.050	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.037	-0.018	36.627	0.081	0.081	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.033	0.049	39.284	0.084	0.084	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.058	-0.032	42.414	0.135	0.135	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.023	-0.020	44.421	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.033	0.030	39.104	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.001	-0.005	39.888	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.033	-0.006	42.297	0.100	0.100	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.053	-0.031	41.091	-0.133	-0.133	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.040	0.000	37.029	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.883	-0.934	38.897	-7.617	-7.617	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.047	-0.031	38.125	-0.227	-0.227	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.001	-0.004	37.393	-0.251	-0.251	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.023	0.005	33.814	-0.283	-0.283	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.019	0.002	32.654	-0.308	-0.308	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.030	-0.011	32.623	-0.328	-0.328	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.857	-0.931	31.544	-9.659	-9.659	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.014	0.011	27.987	-0.446	-0.446	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.041	-0.039	27.845	-0.517	-0.517	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.037	-0.006	27.360	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.026	0.004	24.475	-0.458	-0.458	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.007	0.001	23.170	-0.709	-0.709	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.004	-0.029	22.451	-0.946	-0.946	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.001	0.014	22.688	-0.404	-0.404	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.005	0.014	17.820	-0.706	-0.706	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.036	-0.008	18.016	-0.668	-0.668	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.040	-0.010	18.487	-0.383	-0.383	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.869	0.940	15.661	17.722	17.722	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.067	-0.034	14.415	-1.371	-1.371	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.043	-0.009	13.577	-1.385	-1.385	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.022	-0.009	12.306	0.504	0.504	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.025	0.016	16.448	-0.236	-0.236	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.014	-0.016	19.239	0.311	0.311	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.026	0.014	21.758	0.268	0.268	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.694	-0.853	25.512	-11.348	-11.348	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.012	0.032	27.182	0.224	0.224	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.812	0.878	27.997	10.983	10.983	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.038	-0.012	31.389	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.061	-0.007	32.463	0.388	0.388	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.001	-0.002	34.760	0.259	0.259	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.727	0.848	36.401	8.414	8.414	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.069	0.018	38.252	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.014	-0.002	40.690	0.198	0.198	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.076	-0.035	41.761	0.042	0.042	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.024	-0.010	42.841	0.152	0.152	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.028	-0.009	41.019	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.022	0.015	37.110	0.237	0.237	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.003	-0.008	40.714	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.005	0.020	42.577	0.061	0.061	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.033	-0.004	39.083	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.055	0.027	39.240	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.921	-0.972	40.795	-7.173	-7.173	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.017	-0.007	33.319	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.935	-0.962	36.060	-8.464	-8.464	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.053	-0.025	36.453	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.012	0.012	32.982	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.013	0.003	28.262	-0.260	-0.260	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.926	0.978	32.691	7.878	7.878	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.004	-0.013	34.287	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.026	0.022	29.849	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.019	0.018	29.313	-0.253	-0.253	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.118	-0.069	29.876	-0.134	-0.134	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.062	-0.032	30.822	0.078	0.078	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.013	0.002	25.903	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.029	0.025	26.227	-0.449	-0.449	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.041	-0.026	26.449	-0.233	-0.233	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.007	-0.015	21.553	-0.808	-0.808	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.011	0.007	19.140	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.051	-0.021	15.089	-0.585	-0.585	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.006	0.005	18.528	-0.364	-0.364	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.038	-0.009	16.801	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.002	0.001	21.386	0.239	0.239	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.775	-0.851	24.221	-12.719	-12.719	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.002	-0.023	25.760	0.364	0.364	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.771	-0.920	28.978	-8.995	-8.995	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.012	0.063	28.384	-0.600	-0.600	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.879	-0.923	29.241	-10.265	-10.265	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.038	0.002	30.717	0.627	0.627	0.000	0.000	0.000	0.000
135	A	135	HIS	1	0.845	0.898	34.012	8.469	8.469	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.875	-0.900	36.715	-7.904	-7.904	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.010	-0.001	37.951	0.144	0.144	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.839	-0.910	40.144	-7.568	-7.568	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.041	-0.001	34.494	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.005	-0.007	37.478	-0.278	-0.278	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.034	-0.011	38.682	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.044	0.023	33.622	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.020	0.004	33.344	-0.254	-0.254	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.010	-0.016	34.575	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.027	0.003	35.464	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.028	0.002	29.856	-0.483	-0.483	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.015	-0.020	31.594	-0.282	-0.282	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.043	0.026	33.462	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.001	0.008	30.957	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.022	-0.014	28.174	-0.175	-0.175	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.863	-0.924	30.496	-9.022	-9.022	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.030	0.012	33.592	0.088	0.088	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.009	-0.015	27.275	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.720	0.817	23.861	11.607	11.607	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.078	-0.030	30.693	0.165	0.165	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.042	-0.027	31.719	0.242	0.242	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.042	-0.021	31.148	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.018	0.022	27.013	-0.248	-0.248	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.012	-0.008	26.405	-0.228	-0.228	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.022	-0.007	21.592	-0.423	-0.423	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.024	0.018	20.745	-0.510	-0.510	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.002	-0.005	15.331	0.168	0.168	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.003	0.003	20.761	0.238	0.238	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.030	-0.010	17.451	-0.404	-0.404	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.021	0.022	23.313	0.494	0.494	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.759	-0.884	25.616	-12.049	-12.049	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.014	-0.018	28.047	0.401	0.401	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.025	-0.023	30.664	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.060	-0.034	32.389	-0.178	-0.178	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.017	-0.006	32.091	-0.144	-0.144	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.027	0.022	26.807	-0.287	-0.287	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.029	0.030	27.402	-0.530	-0.530	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	-0.011	24.697	0.110	0.110	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.065	-0.027	26.688	0.205	0.205	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.068	-0.042	29.235	0.219	0.219	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.053	0.037	27.922	0.323	0.323	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.024	-0.026	29.719	0.195	0.195	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.052	-0.038	31.507	0.248	0.248	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.037	0.001	33.805	0.290	0.290	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.044	0.024	30.918	0.442	0.442	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.789	-0.872	31.731	-9.601	-9.601	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.043	0.009	32.681	-0.297	-0.297	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.025	0.027	29.154	0.139	0.139	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.810	0.925	29.200	9.109	9.109	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.058	-0.040	30.272	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.029	0.008	29.016	0.190	0.190	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.074	-0.026	29.812	-0.179	-0.179	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.631	-0.817	25.348	-11.512	-11.512	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.043	0.000	27.771	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.068	-0.052	24.186	0.125	0.125	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-1.025	-1.012	23.144	-13.282	-13.282	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.897	0.964	18.693	13.550	13.550	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.031	0.010	21.849	-0.214	-0.214	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.068	-0.026	17.831	-0.546	-0.546	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.031	-0.052	21.173	0.487	0.487	0.000	0.000	0.000	0.000
196	A	196	GLH	0	-0.029	-0.033	21.919	-0.795	-0.795	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.053	-0.002	22.484	0.626	0.626	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.800	0.871	22.977	11.532	11.532	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.016	-0.014	23.412	0.411	0.411	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.049	0.026	24.230	-0.664	-0.664	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.017	-0.011	22.841	0.185	0.185	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.716	-0.836	27.496	-10.273	-10.273	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.011	-0.025	30.940	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.876	-0.911	34.121	-9.252	-9.252	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.061	-0.033	30.487	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.026	-0.031	30.739	-0.237	-0.237	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.007	-0.012	29.266	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.025	-0.015	29.970	0.043	0.043	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.057	-0.026	32.264	0.153	0.153	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.010	29.153	-0.302	-0.302	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.007	-0.015	28.910	-0.191	-0.191	0.000	0.000	0.000	0.000
212	A	249	CYS	0	0.033	0.041	24.321	-0.223	-0.223	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.062	-0.025	29.215	0.275	0.275	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.009	-0.016	28.968	0.156	0.156	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.032	0.011	25.178	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.017	-0.042	24.036	-0.596	-0.596	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.021	0.007	25.379	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.085	0.019	22.921	0.129	0.129	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.049	0.018	21.500	-0.287	-0.287	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.920	-0.924	22.762	-11.162	-11.162	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.786	0.904	26.251	11.135	11.135	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.053	0.036	19.924	0.253	0.253	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.029	-0.004	23.662	-0.286	-0.286	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.025	-0.022	24.901	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.076	0.037	24.510	0.100	0.100	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.011	20.168	-0.412	-0.412	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.041	-0.023	22.718	-0.519	-0.519	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.046	-0.026	25.298	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.031	0.019	20.657	0.263	0.263	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.805	0.871	18.789	15.236	15.236	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.077	-0.039	23.305	0.224	0.224	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.056	-0.030	26.430	0.627	0.627	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.023	0.003	23.520	0.145	0.145	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.854	0.942	22.910	11.201	11.201	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.963	0.983	15.110	17.795	17.795	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.048	0.023	18.708	0.842	0.842	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.019	0.001	15.915	-1.246	-1.246	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.003	0.008	17.898	0.975	0.975	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.018	-0.010	18.941	-0.776	-0.776	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.772	-0.864	21.023	-11.929	-11.929	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.015	-0.017	16.605	0.148	0.148	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.005	0.015	21.881	-0.306	-0.306	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.004	-0.016	23.329	0.295	0.295	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.054	0.021	24.186	-0.247	-0.247	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.016	0.005	23.969	-0.444	-0.444	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.866	-0.951	24.886	-11.128	-11.128	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.056	0.023	24.704	-0.739	-0.739	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.026	-0.010	24.449	-0.458	-0.458	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.875	-0.934	20.539	-14.952	-14.952	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.061	-0.037	19.875	-0.900	-0.900	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.022	-0.008	20.841	-0.526	-0.526	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.036	-0.016	17.251	-0.406	-0.406	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.035	0.024	15.500	-1.160	-1.160	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.027	0.014	16.578	-0.778	-0.778	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.080	-0.036	18.547	0.175	0.175	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.032	0.014	13.731	-0.320	-0.320	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.812	-0.894	13.462	-24.219	-24.219	0.000	0.000	0.000	0.000
258	A	259	TYR	0	-0.050	-0.024	14.700	-0.268	-0.268	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.022	-0.008	15.223	0.043	0.043	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.007	0.002	10.713	-0.457	-0.457	0.000	0.000	0.000	0.000
261	A	262	GLN	0	-0.098	-0.043	11.934	-0.238	-0.238	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.076	-0.023	14.724	1.797	1.797	0.000	0.000	0.000	0.000
263	A	264	THR	0	0.072	0.040	10.213	1.372	1.372	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.872	-0.897	13.360	-16.831	-16.831	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.014	-0.013	15.742	0.678	0.678	0.000	0.000	0.000	0.000
266	A	267	TRP	0	-0.012	-0.013	15.315	0.314	0.314	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.035	-0.044	13.139	-1.673	-1.673	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.047	0.002	12.317	-1.897	-1.897	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.058	-0.017	13.518	1.651	1.651	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.050	-0.009	14.998	-1.288	-1.288	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.031	0.011	17.524	0.585	0.585	0.000	0.000	0.000	0.000
272	A	273	TRP	0	0.029	0.019	19.341	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.027	-0.014	22.529	0.130	0.130	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.067	0.001	20.890	0.107	0.107	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.089	0.049	22.932	0.355	0.355	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.021	0.016	25.711	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.086	-0.050	28.343	0.325	0.325	0.000	0.000	0.000	0.000
278	A	279	TRP	0	0.013	0.007	26.279	0.481	0.481	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.036	-0.013	30.071	0.191	0.191	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.922	-0.963	29.484	-10.235	-10.235	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.017	-0.006	26.987	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.015	-0.028	28.224	-0.359	-0.359	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.022	-0.008	24.698	-0.321	-0.321	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.026	0.044	23.919	-0.714	-0.714	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.047	-0.032	17.908	-0.420	-0.420	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.763	-0.884	20.404	-13.836	-13.836	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.071	-0.004	19.178	0.237	0.237	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.886	-0.947	21.914	-13.352	-13.352	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.033	-0.055	23.292	-0.346	-0.346	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.007	0.023	24.226	0.396	0.396	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.061	0.027	23.437	-0.562	-0.562	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.025	0.006	21.103	-0.440	-0.440	0.000	0.000	0.000	0.000
293	A	294	TYR	0	-0.002	0.006	17.251	-1.462	-1.462	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.074	-0.051	18.791	-0.730	-0.730	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.051	-0.032	19.921	-0.052	-0.052	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.001	-0.004	17.621	-0.349	-0.349	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.063	0.045	13.452	-1.275	-1.275	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.075	-0.048	13.731	-2.104	-2.104	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.020	0.016	13.409	-1.279	-1.279	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.023	-0.010	12.575	-0.837	-0.837	0.000	0.000	0.000	0.000
301	A	302	THR	0	0.003	0.009	9.504	-2.926	-2.926	0.000	0.000	0.000	0.000
302	A	303	PRO	0	-0.073	-0.034	7.498	-5.782	-5.782	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.037	-0.041	6.764	-5.118	-5.118	0.000	0.000	0.000	0.000
304	A	0	NME	0	-0.029	-0.009	5.163	-4.656	-4.656	0.000	0.000	0.000	0.000

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