FMO DATABASE

FMODB ID: QNVGY

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4889124.319931
FMO2-HF: Nuclear repulsion	4758742.809412
FMO2-HF: Total energy	-130381.510519
FMO2-MP2: Total energy	-130765.196783

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.
-2.452	0.514	0.011	-1.437	-1.539	0.006

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 : 0.028 / q_NPA : 0.015

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	0.819	0.930	3.411	-2.661	0.243	0.012	-1.435	-1.480	0.006
4	A	5	PRO	0	0.024	0.038	5.625	-0.624	-0.562	-0.001	-0.002	-0.059	0.000
5	A	6	THR	0	0.046	0.014	9.304	0.160	0.160	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.858	-0.922	12.129	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.822	0.901	14.826	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.072	0.038	15.899	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.021	0.010	11.315	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.014	-0.008	12.103	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	12	TYR	0	0.009	-0.030	7.582	0.342	0.342	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.912	0.967	9.483	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.796	-0.892	12.235	0.154	0.154	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.002	0.021	10.910	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.805	0.882	8.995	-0.780	-0.780	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.022	0.026	11.233	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.001	-0.008	14.126	0.083	0.083	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.003	-0.006	16.771	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.005	0.012	19.660	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.005	-0.010	21.229	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.003	0.001	19.672	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.049	-0.008	21.711	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.004	0.012	20.436	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.015	-0.010	23.506	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.009	-0.001	24.473	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.023	0.002	22.788	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.859	-0.904	17.785	0.040	0.040	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.001	20.378	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.012	0.012	23.048	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.028	0.021	25.818	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.025	0.008	29.431	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.029	-0.022	29.828	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.009	0.006	30.068	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.006	-0.001	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.028	0.013	34.415	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.006	0.011	36.671	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.770	-0.891	35.518	0.016	0.016	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.005	-0.010	33.779	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.026	0.012	36.897	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.880	-0.927	40.394	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.000	-0.005	36.592	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.010	-0.001	37.258	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.000	0.013	40.775	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.025	-0.030	41.928	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.000	-0.002	38.122	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.854	0.923	42.724	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.029	-0.019	45.677	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.029	-0.016	45.144	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.037	-0.014	43.412	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.076	0.042	44.748	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.958	0.978	43.091	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.002	0.009	38.719	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.044	0.008	41.681	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.006	-0.007	43.106	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.071	-0.040	40.877	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.017	-0.007	35.560	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.015	-0.004	38.849	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.006	-0.004	37.953	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.005	0.007	33.904	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.032	-0.034	36.181	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.030	0.012	38.515	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.044	0.039	37.578	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.001	-0.004	33.814	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.014	-0.017	36.510	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.827	-0.873	39.608	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.011	-0.022	30.288	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.019	-0.018	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.793	0.871	37.452	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.038	-0.015	39.131	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.001	-0.003	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.020	-0.015	34.555	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.803	-0.867	30.850	0.021	0.021	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.001	-0.027	26.344	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.815	0.873	28.235	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.022	0.008	29.913	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.043	0.001	28.334	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.866	0.909	28.398	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.014	0.000	33.329	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.021	-0.011	35.872	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.012	0.013	36.270	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.078	-0.028	31.315	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.783	-0.881	29.506	0.090	0.090	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.015	-0.018	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	TRP	0	0.002	-0.011	24.425	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.007	-0.003	16.975	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.015	-0.003	20.285	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.842	-0.912	16.575	0.382	0.382	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.017	0.016	14.966	0.066	0.066	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.007	-0.029	15.828	0.033	0.033	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.794	-0.894	10.191	0.728	0.728	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.051	-0.024	10.700	0.272	0.272	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.003	-0.025	6.365	0.315	0.315	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.054	0.038	11.296	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.067	-0.045	11.305	-0.169	-0.169	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.005	0.008	14.944	0.026	0.026	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.030	-0.014	18.431	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.018	-0.015	19.682	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.034	0.031	22.757	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.008	-0.005	25.167	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.080	-0.062	28.775	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.013	0.015	32.287	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.007	0.012	35.793	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.027	0.016	39.080	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.022	-0.021	41.067	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.022	-0.001	44.395	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.009	0.000	45.382	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.003	-0.009	47.949	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.886	0.953	48.948	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.044	0.018	54.963	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.022	58.384	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.887	0.949	58.028	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.029	-0.014	55.134	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.037	0.022	53.934	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.854	-0.935	48.705	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.078	-0.027	49.379	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.024	0.002	53.516	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.031	0.014	50.728	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.026	0.007	54.266	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.030	0.029	51.602	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.006	-0.022	56.075	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.926	0.960	58.892	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.046	-0.016	61.387	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.007	0.044	63.798	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.025	0.001	66.774	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.971	0.965	69.283	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	ARG	1	1.012	1.005	69.358	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.048	0.025	67.751	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.881	0.940	64.450	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.000	-0.003	65.174	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.017	-0.003	64.467	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.050	-0.051	60.758	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.755	0.839	52.945	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.058	0.037	58.632	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.779	-0.840	59.614	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.054	-0.026	59.672	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.020	0.009	52.402	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.034	0.002	59.133	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.027	0.026	62.320	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.043	-0.016	64.263	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.079	-0.026	62.515	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.021	0.008	64.899	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.704	-0.865	63.488	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.945	0.993	64.474	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.058	-0.044	64.346	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.003	0.027	58.986	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.098	-0.039	57.546	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.027	0.012	54.693	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.063	-0.049	55.637	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.048	-0.011	50.019	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.006	-0.004	45.901	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.016	-0.009	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.045	-0.022	47.951	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.023	0.021	43.555	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.797	-0.852	44.245	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.006	0.008	46.451	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.002	0.009	46.543	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.002	-0.007	42.880	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.014	0.005	46.225	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.817	-0.920	48.776	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.058	-0.027	46.146	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.061	-0.027	43.810	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.010	0.014	47.841	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.091	-0.069	49.119	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.063	0.029	47.523	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.044	-0.027	44.762	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.002	0.001	47.562	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.821	-0.903	47.094	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.010	-0.012	49.333	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.021	-0.011	49.462	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.837	-0.903	50.421	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.001	0.006	50.828	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.108	-0.069	51.905	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.001	-0.015	50.740	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.029	0.018	44.996	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.012	-0.005	49.693	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.013	-0.006	48.922	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.031	0.010	51.587	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.001	-0.009	52.078	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.074	0.037	54.224	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.064	-0.024	56.112	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.003	-0.026	59.201	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.860	0.924	56.968	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.041	-0.028	60.103	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.020	-0.017	61.746	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.003	0.021	60.400	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.025	0.010	58.402	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.004	-0.008	53.374	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.851	0.905	52.976	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.005	-0.002	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.065	0.034	45.830	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.073	0.026	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.810	0.873	43.842	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.012	0.014	46.026	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.051	0.017	41.561	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.042	-0.006	40.743	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.877	-0.920	42.839	0.010	0.010	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.809	0.877	44.887	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.015	0.002	41.269	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.853	-0.914	39.828	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.022	-0.017	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.908	0.978	33.962	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.964	0.962	36.885	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.884	-0.969	33.440	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.861	-0.913	31.828	0.026	0.026	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.104	-0.024	34.502	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.019	0.002	35.825	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.025	0.001	38.248	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.029	0.012	34.720	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.024	0.029	36.021	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.023	-0.018	37.253	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.786	0.850	38.506	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.007	0.009	33.751	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.008	-0.002	37.999	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.005	-0.014	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.878	-0.943	38.157	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.066	-0.042	36.558	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	HIS	1	0.791	0.905	39.925	0.012	0.012	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.006	-0.035	43.518	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.732	-0.899	46.927	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.038	-0.008	49.328	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.793	-0.865	45.932	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.001	0.012	45.888	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.793	0.871	48.497	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.792	-0.858	50.934	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.018	0.017	45.704	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.021	-0.029	47.604	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.824	-0.906	51.245	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.053	-0.011	51.770	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.011	0.001	51.978	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.044	0.030	54.144	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.023	0.038	55.657	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.029	0.001	55.852	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.026	-0.001	53.969	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.003	-0.008	56.953	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.042	0.008	52.796	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.832	0.899	57.379	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.059	0.024	56.800	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.046	0.001	54.273	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.031	0.009	54.879	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.033	0.001	46.056	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.024	0.030	49.275	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.007	0.015	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.034	0.013	40.502	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.913	0.965	41.839	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.081	0.063	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.048	-0.042	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.064	-0.045	37.671	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.063	-0.036	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.025	-0.007	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.034	-0.022	41.228	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.004	0.021	36.544	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.030	0.021	37.533	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.006	0.000	35.708	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.871	0.929	30.631	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.062	0.036	32.237	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.043	-0.015	33.559	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.004	-0.004	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.003	0.018	30.609	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.030	-0.020	28.262	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.680	-0.801	26.826	0.127	0.127	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.944	0.963	28.735	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.087	-0.057	28.761	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	ILE	0	-0.007	0.002	24.204	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.011	0.002	25.019	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.002	0.017	29.319	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.004	0.000	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.003	0.012	35.662	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.010	0.006	30.088	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.016	0.005	31.640	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.028	-0.009	26.436	0.010	0.010	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.031	0.022	25.770	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.000	-0.009	23.569	0.015	0.015	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.810	-0.882	20.467	0.021	0.021	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.017	-0.006	21.235	0.011	0.011	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.007	0.015	19.703	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.002	0.002	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.038	-0.022	22.739	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.770	-0.865	25.643	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.038	-0.037	28.194	0.005	0.005	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.031	-0.003	27.679	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.047	0.023	26.626	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.853	0.909	21.640	0.109	0.109	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.000	0.025	16.359	0.009	0.009	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.051	-0.037	20.726	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.009	-0.004	18.588	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.001	0.003	19.653	0.010	0.010	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.022	-0.043	16.375	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.782	-0.875	23.030	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.003	0.013	24.801	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.720	0.819	26.614	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	292	LEU	0	0.004	0.007	28.071	0.009	0.009	0.000	0.000	0.000	0.000
292	A	293	MET	0	-0.048	-0.019	26.897	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.004	-0.003	31.456	0.005	0.005	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.034	0.029	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.009	-0.012	32.580	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.770	-0.847	34.089	0.042	0.042	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.055	-0.031	32.543	0.007	0.007	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.066	0.023	32.012	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.041	-0.019	31.222	0.007	0.007	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.012	0.007	27.733	0.006	0.006	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.033	0.001	26.716	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.825	0.893	24.963	-0.122	-0.122	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.029	0.016	22.568	0.012	0.012	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.035	-0.025	18.486	-0.037	-0.037	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.029	-0.032	19.964	0.016	0.016	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.001	-0.007	22.591	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.014	0.002	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.022	0.004	25.769	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.004	0.006	29.402	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.036	0.002	28.954	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.009	0.008	33.591	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.025	-0.018	37.457	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.058	0.032	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.020	-0.014	38.899	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.831	-0.883	36.515	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.015	0.011	35.045	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.014	-0.002	33.968	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	HIS	0	0.001	-0.004	33.497	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.790	0.884	30.315	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.045	-0.037	29.217	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	GLY	0	-0.011	0.014	29.466	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.010	0.009	26.772	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.077	-0.047	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	325	ASN	0	0.002	-0.015	21.184	0.027	0.027	0.000	0.000	0.000	0.000
325	A	326	HIS	0	0.031	0.046	19.022	0.004	0.004	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.004	-0.003	15.576	0.018	0.018	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.045	0.026	17.773	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.737	0.867	15.101	-0.066	-0.066	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.012	-0.010	18.699	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.000	-0.002	19.713	0.018	0.018	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.010	0.005	23.997	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.024	-0.007	26.970	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.940	0.954	29.873	-0.111	-0.111	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.032	0.029	32.642	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.028	0.020	34.314	0.004	0.004	0.000	0.000	0.000	0.000
336	A	337	PRO	0	-0.043	-0.013	34.485	-0.006	-0.006	0.000	0.000	0.000	0.000

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