FMO DATABASE

FMODB ID: ZNV5N

Calculation Name: 2PIC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PIC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A935

Base Structure: X-ray

Registration Date: 2023-09-27

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4876096.603131
FMO2-HF: Nuclear repulsion	4745717.755828
FMO2-HF: Total energy	-130378.847302
FMO2-MP2: Total energy	-130762.362437

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-4.868	-2.142	0.794	-1.347	-2.173	0.008

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.022

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	4	LYS	1	0.908	0.963	2.708	-5.487	-2.761	0.794	-1.347	-2.173	0.008
4	A	5	PRO	0	0.024	0.037	5.885	-0.463	-0.463	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.036	-0.002	9.165	0.179	0.179	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.896	-0.940	11.722	0.142	0.142	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.937	0.969	14.532	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.069	0.030	15.817	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.007	0.037	11.435	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.010	-0.020	12.121	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.030	-0.038	7.948	0.431	0.431	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.912	0.952	9.897	-0.158	-0.158	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.765	-0.861	12.561	0.235	0.235	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.054	-0.022	10.445	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.918	0.957	8.673	-0.505	-0.505	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.014	0.015	11.040	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.044	-0.042	13.710	0.035	0.035	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.004	0.002	15.967	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.048	0.032	18.942	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.034	-0.027	20.959	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.012	0.007	19.337	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.032	0.000	21.612	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.007	0.013	20.880	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.041	-0.021	23.546	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.015	-0.013	24.531	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.005	-0.003	23.181	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.928	-0.935	18.058	0.151	0.151	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.001	-0.010	20.779	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.028	0.004	23.505	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.024	0.016	26.151	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.025	0.010	29.673	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.017	-0.020	30.322	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.005	0.002	30.446	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.013	-0.005	32.784	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.052	0.029	34.750	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.010	0.002	36.995	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.833	-0.922	36.604	0.061	0.061	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.020	-0.012	34.712	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.013	-0.001	37.343	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.917	-0.958	40.878	0.053	0.053	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.004	-0.017	36.848	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.004	0.003	37.678	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.007	-0.001	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.002	0.001	42.383	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.021	-0.006	38.573	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.870	0.942	43.170	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.033	-0.020	46.117	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.028	-0.007	45.364	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.029	-0.009	43.464	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.102	0.046	44.964	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.957	0.981	42.371	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.035	-0.019	38.546	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.058	0.019	41.624	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.003	-0.010	43.121	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.044	-0.017	40.797	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.002	0.003	36.452	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.023	0.004	39.264	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.015	0.015	38.438	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.019	0.004	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.056	-0.056	36.287	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.011	0.002	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.027	0.036	37.535	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.012	-0.007	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.006	-0.015	36.752	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.895	-0.929	39.785	0.038	0.038	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.024	-0.024	30.951	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.020	-0.024	34.509	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.846	0.923	37.803	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.031	-0.011	39.636	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.010	-0.007	37.981	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.016	-0.001	35.090	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.893	-0.950	31.174	0.055	0.055	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.018	-0.011	26.860	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.920	0.964	28.788	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.037	-0.022	30.508	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.011	0.013	29.171	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.998	0.992	29.109	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.035	-0.011	33.858	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.001	0.001	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.005	0.003	36.364	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.073	-0.033	31.426	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.881	-0.942	29.688	0.088	0.088	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.009	-0.016	25.876	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.015	-0.021	24.586	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.018	-0.006	17.362	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.053	-0.019	20.303	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.875	-0.937	15.960	0.406	0.406	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.003	0.003	15.016	0.079	0.079	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.011	-0.031	15.600	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.825	-0.905	10.085	0.957	0.957	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.030	-0.007	10.510	0.142	0.142	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.054	-0.043	5.526	0.238	0.238	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.040	0.031	11.387	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.074	-0.044	11.248	-0.206	-0.206	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.011	-0.007	14.928	0.022	0.022	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.032	-0.012	18.357	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.015	0.000	19.787	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.008	0.020	22.844	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.007	-0.011	25.435	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.072	-0.060	28.969	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.030	0.026	32.484	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.005	0.020	36.021	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.016	0.006	38.903	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.005	-0.011	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.025	-0.003	44.422	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.005	0.011	44.778	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.014	-0.018	48.222	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.939	0.986	49.730	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.061	0.018	55.148	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.034	-0.018	58.579	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.922	0.967	58.057	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.019	-0.011	55.093	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.031	0.019	53.445	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.836	-0.909	48.518	0.030	0.030	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.080	-0.028	49.335	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.028	-0.048	53.392	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.035	0.011	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.018	0.007	54.298	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.033	0.044	52.003	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.022	0.002	56.375	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.951	0.989	58.984	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.043	-0.027	61.430	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.007	0.050	63.548	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.024	0.003	66.673	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.982	0.969	68.878	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	127	ARG	1	1.014	1.010	69.294	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.040	0.021	68.079	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.865	0.913	64.499	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.003	0.002	64.912	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.020	0.029	64.345	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.003	0.031	60.809	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.798	0.884	52.992	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.057	0.029	58.513	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.865	-0.947	59.346	0.027	0.027	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.063	-0.030	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.014	-0.006	52.664	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.063	-0.027	59.145	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.007	0.014	62.229	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.012	0.004	64.106	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.095	-0.039	62.358	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.007	0.000	65.788	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.762	-0.915	64.748	0.024	0.024	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.911	0.966	64.933	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.081	-0.055	64.350	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.015	0.024	59.468	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.093	-0.043	57.763	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.026	0.010	55.154	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.012	0.003	55.782	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.046	-0.003	50.477	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.007	-0.003	46.059	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.094	0.058	45.154	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.001	0.011	48.159	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.037	0.016	43.609	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.904	-0.960	43.769	0.056	0.056	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.003	-0.008	46.219	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.000	0.007	46.541	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.008	-0.005	42.525	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.022	-0.007	46.168	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.833	-0.919	48.586	0.043	0.043	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.079	-0.037	46.357	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.074	-0.029	43.508	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.002	0.011	47.822	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.073	-0.062	49.442	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.035	0.017	47.728	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.060	-0.070	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.015	-0.008	48.015	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.831	-0.919	46.851	0.037	0.037	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.016	-0.030	49.547	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.024	-0.006	49.706	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.899	-0.953	50.699	0.027	0.027	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.016	-0.007	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.095	-0.025	51.789	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.003	-0.013	50.887	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.037	0.025	45.549	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.001	0.000	50.228	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.009	-0.001	48.683	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.019	0.001	51.959	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.001	-0.008	52.508	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.065	0.029	54.332	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.075	-0.031	56.023	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.015	-0.030	59.084	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.921	0.977	56.634	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.030	-0.025	60.049	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.041	-0.024	61.964	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.004	0.015	60.337	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.007	-0.010	58.450	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.000	-0.018	53.098	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.948	0.969	53.108	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.027	-0.015	47.018	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.091	0.046	45.706	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.054	0.018	43.783	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.926	0.948	44.108	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.013	0.018	46.309	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.030	0.012	42.030	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.030	-0.004	40.931	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.937	-0.978	42.979	0.060	0.060	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.842	0.915	44.899	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.039	-0.005	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.900	-0.938	40.186	0.060	0.060	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.019	-0.013	36.694	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.984	0.993	34.409	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.977	0.972	36.964	-0.079	-0.079	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.957	-0.986	33.755	0.107	0.107	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.893	-0.940	31.877	0.127	0.127	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.109	-0.025	34.623	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.017	0.006	35.686	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.042	0.002	38.189	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.030	0.002	34.669	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.002	0.023	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.003	-0.009	37.198	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.945	0.965	38.853	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.002	0.009	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.027	-0.025	37.778	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.026	-0.025	39.955	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.923	-0.954	37.837	0.063	0.063	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.088	-0.035	36.473	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	HIS	1	0.862	0.941	39.868	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.038	0.029	43.381	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.800	-0.931	46.842	0.041	0.041	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.052	-0.016	49.362	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.829	-0.922	45.825	0.042	0.042	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.000	0.008	45.774	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.890	0.940	48.306	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.869	-0.923	51.138	0.041	0.041	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.022	0.018	45.734	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.029	-0.041	47.958	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.871	-0.947	51.145	0.033	0.033	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.056	-0.010	51.809	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.007	-0.006	52.278	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.017	0.013	54.248	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.010	0.021	55.625	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.007	-0.009	56.118	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.026	-0.004	53.949	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.007	-0.005	56.673	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.058	0.015	52.653	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.909	0.948	57.424	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.029	0.018	57.129	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.022	0.002	54.707	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.021	0.009	55.308	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.030	-0.003	46.390	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.027	0.024	49.705	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.018	0.048	45.657	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.045	0.024	40.599	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.926	0.976	42.059	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.084	0.062	38.584	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.032	-0.037	37.695	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.059	-0.025	37.883	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.062	-0.032	40.456	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.020	-0.011	40.741	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.046	-0.029	41.241	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.002	0.004	36.904	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.043	0.035	37.825	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.001	-0.010	36.045	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.905	0.937	30.830	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.053	0.035	32.204	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.043	-0.013	33.471	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.004	0.000	28.261	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.014	0.005	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.034	-0.013	28.350	0.009	0.009	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.747	-0.868	27.070	0.178	0.178	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.918	0.950	29.043	-0.113	-0.113	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.078	-0.027	28.517	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.028	0.022	23.904	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.021	-0.013	25.307	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.002	0.007	29.314	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.025	0.003	33.036	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.013	-0.009	35.411	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.012	0.019	29.865	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.017	0.002	31.869	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.035	-0.016	26.546	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.055	0.044	26.308	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.005	-0.020	23.965	0.017	0.017	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.855	-0.918	21.045	0.116	0.116	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.041	-0.052	21.685	0.027	0.027	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.001	0.009	20.173	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.013	0.005	22.213	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.041	-0.022	23.108	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.835	-0.914	25.880	0.032	0.032	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.017	-0.032	28.318	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.067	-0.020	26.496	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.053	0.037	26.870	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.892	0.934	21.622	-0.039	-0.039	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.003	0.030	16.617	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.010	-0.015	20.576	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.004	0.001	18.638	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.026	-0.007	19.622	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.056	-0.083	16.589	0.011	0.011	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.802	-0.896	23.269	0.067	0.067	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.022	0.049	25.234	0.015	0.015	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.803	0.892	27.123	-0.099	-0.099	0.000	0.000	0.000	0.000
291	A	292	LEU	0	0.003	0.002	28.611	0.010	0.010	0.000	0.000	0.000	0.000
292	A	293	MET	0	-0.053	-0.026	26.727	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.001	0.001	31.632	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.020	0.024	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.034	-0.018	32.689	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.756	-0.858	34.152	0.093	0.093	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.075	-0.039	32.804	0.006	0.006	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.066	0.023	32.081	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.050	-0.022	31.800	0.005	0.005	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.013	-0.003	27.638	0.006	0.006	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.026	0.007	26.697	0.010	0.010	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.910	0.944	25.717	-0.177	-0.177	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.022	0.011	22.668	0.018	0.018	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.018	0.032	18.524	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.012	-0.037	20.267	0.026	0.026	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.003	-0.005	22.893	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.000	0.003	25.399	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.025	0.013	25.948	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.018	0.008	29.603	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.013	0.004	29.461	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.024	0.013	34.028	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.014	-0.013	37.796	0.003	0.003	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.022	0.023	40.544	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.037	-0.003	39.171	0.004	0.004	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.888	-0.944	37.514	0.049	0.049	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.040	-0.011	35.529	0.004	0.004	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.024	-0.008	34.304	0.007	0.007	0.000	0.000	0.000	0.000
318	A	319	HIS	0	0.008	0.006	33.703	0.007	0.007	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.852	0.924	30.715	-0.066	-0.066	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.037	-0.028	29.483	0.010	0.010	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.006	0.031	29.910	0.008	0.008	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.006	0.007	26.640	0.007	0.007	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.057	-0.037	24.088	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.033	-0.037	21.620	0.024	0.024	0.000	0.000	0.000	0.000
325	A	326	HIS	0	0.003	0.023	19.215	0.023	0.023	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.010	-0.011	15.907	0.016	0.016	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.031	0.016	17.933	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.939	1.009	15.968	-0.222	-0.222	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.012	-0.005	19.279	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.025	0.013	20.420	0.014	0.014	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.004	-0.008	24.279	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.026	-0.011	27.253	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.936	0.957	30.237	-0.119	-0.119	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.026	0.025	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.026	0.023	34.542	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	PRO	0	-0.051	-0.016	34.649	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)