FMO DATABASE

FMODB ID: RY8G8

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	OptHSide
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	-4880390.787728
FMO2-HF: Nuclear repulsion	4750009.902477
FMO2-HF: Total energy	-130380.885251
FMO2-MP2: Total energy	-130764.530258

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.
-3.69	-0.612	0.303	-1.368	-2.014	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 : -0.018 / q_NPA : -0.020

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	0.828	0.937	2.496	-3.029	-0.029	0.304	-1.365	-1.940	0.006
4	A	5	PRO	0	0.029	0.035	5.442	-0.819	-0.741	-0.001	-0.003	-0.074	0.000
5	A	6	THR	0	0.063	0.025	9.105	0.081	0.081	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.868	-0.931	11.619	0.117	0.117	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.831	0.912	14.302	-0.271	-0.271	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.059	0.027	15.493	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.008	0.027	11.099	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.010	0.002	11.379	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.049	-0.063	7.166	0.377	0.377	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.904	0.954	8.953	0.021	0.021	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.786	-0.874	11.697	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.024	-0.003	10.036	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.918	0.956	9.386	-0.891	-0.891	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.014	0.015	11.088	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.011	-0.019	14.236	0.076	0.076	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.032	-0.014	16.451	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.042	0.021	19.097	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.023	-0.021	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.013	0.008	19.404	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.041	-0.001	21.531	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.011	0.012	20.320	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.025	-0.012	23.141	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.008	-0.010	23.925	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.015	0.004	22.467	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.909	-0.928	17.478	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.007	-0.013	19.926	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.009	0.011	22.639	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.015	0.010	25.206	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.022	0.008	28.746	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.011	-0.019	29.568	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.018	-0.006	29.686	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.017	0.002	31.930	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.034	0.021	34.071	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.019	0.007	36.304	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.808	-0.921	35.629	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.008	-0.007	33.773	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.017	0.004	36.786	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.880	-0.929	40.303	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.007	-0.018	36.460	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.008	0.004	37.116	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.013	0.014	40.645	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.026	-0.023	41.811	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.008	0.001	38.202	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.848	0.924	42.838	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.038	-0.023	45.747	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.030	-0.013	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.035	-0.013	43.414	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.100	0.045	44.720	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.964	0.986	42.563	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.006	0.004	38.436	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.040	0.015	41.369	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.004	-0.012	42.792	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.096	-0.061	40.573	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.017	0.018	35.998	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.022	0.003	38.881	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.002	0.001	37.955	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.023	0.005	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.044	-0.037	35.996	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.013	-0.004	38.402	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.038	0.041	37.052	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.008	-0.007	33.485	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.012	-0.016	36.142	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.847	-0.892	39.146	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.020	-0.022	30.118	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.022	-0.026	33.873	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.812	0.890	37.052	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.035	-0.015	38.832	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.009	-0.006	37.105	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.012	0.000	34.290	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.800	-0.861	30.347	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.015	-0.010	26.134	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.827	0.879	27.722	0.061	0.061	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.022	-0.018	29.645	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.012	0.012	28.365	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.913	0.936	28.254	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.016	0.002	33.238	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.011	-0.004	35.702	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.007	0.002	35.886	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.073	-0.034	30.985	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.821	-0.909	29.362	0.037	0.037	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.009	-0.011	25.387	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.014	-0.022	24.259	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.006	-0.006	16.766	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.036	-0.006	20.049	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.840	-0.915	16.041	0.416	0.416	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.010	0.016	14.874	0.054	0.054	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.014	-0.032	15.413	0.022	0.022	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.792	-0.891	10.019	0.853	0.853	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.092	-0.049	10.483	0.237	0.237	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.003	-0.025	6.218	0.042	0.042	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.045	0.033	11.110	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.071	-0.043	10.875	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.004	-0.015	14.605	0.064	0.064	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.025	-0.010	18.128	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.016	-0.005	19.518	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.006	0.013	22.530	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.000	-0.003	25.108	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.076	-0.062	28.624	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.024	0.026	32.155	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.014	0.025	35.679	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.020	0.010	38.643	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.018	-0.018	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.006	0.003	44.051	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.020	-0.012	45.071	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.014	-0.021	47.821	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.920	0.977	49.102	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.049	0.018	54.782	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.020	58.249	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.887	0.948	57.770	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.018	-0.010	54.887	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.028	0.016	53.349	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.841	-0.925	48.324	0.025	0.025	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.081	-0.029	49.202	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.003	-0.009	53.139	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.042	0.010	50.707	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.009	0.013	54.091	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.028	0.041	51.694	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.018	0.001	56.108	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.939	0.976	58.685	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.056	-0.030	61.104	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.002	0.046	63.444	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.027	-0.002	66.464	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.997	0.975	68.788	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	127	ARG	1	1.015	1.011	69.312	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.044	0.023	68.038	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.858	0.926	64.303	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.009	-0.008	64.930	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.015	0.004	64.243	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.041	-0.034	60.803	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.783	0.868	53.025	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.052	0.027	58.532	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.799	-0.862	59.363	0.030	0.030	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.059	-0.029	59.714	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.000	0.000	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.065	-0.024	59.163	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.013	0.018	62.247	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.014	0.005	64.113	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.079	-0.030	62.346	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.007	-0.009	65.706	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.718	-0.899	63.932	0.022	0.022	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.928	0.980	64.593	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.066	-0.043	64.061	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.005	0.026	59.099	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.093	-0.041	57.445	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.023	0.008	54.680	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.047	-0.019	55.422	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.050	-0.008	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.009	-0.006	45.582	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.008	-0.017	45.123	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.013	0.008	48.049	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.040	0.021	43.540	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.813	-0.861	43.842	0.052	0.052	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.013	0.012	46.097	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.003	0.007	46.481	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.001	-0.002	42.711	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.011	0.004	46.124	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.820	-0.911	48.378	0.044	0.044	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.072	-0.035	46.339	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.073	-0.026	43.523	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.008	0.005	47.630	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.085	-0.064	49.076	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.059	0.025	47.409	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.040	-0.032	44.630	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.012	-0.006	47.654	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.809	-0.900	46.604	0.021	0.021	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.021	-0.029	49.148	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.016	-0.006	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.857	-0.905	50.342	0.013	0.013	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.012	-0.004	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.110	-0.065	51.371	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.009	-0.007	50.485	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.041	0.023	45.114	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.048	-0.018	49.848	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.006	-0.002	48.698	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.032	0.011	51.632	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.007	-0.011	52.197	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.085	0.040	54.053	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.060	-0.020	55.747	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.004	-0.023	58.844	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.858	0.935	56.855	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.027	-0.021	60.104	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.029	-0.017	61.981	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	HIS	0	-0.001	0.013	60.405	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.006	0.000	58.517	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.008	-0.009	53.365	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.887	0.933	53.274	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.019	-0.010	47.058	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.082	0.042	45.827	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.057	0.021	43.799	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.818	0.867	44.124	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.026	0.020	46.324	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.040	0.015	41.567	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.031	-0.004	40.921	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.891	-0.923	42.994	0.076	0.076	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.814	0.873	44.904	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.031	-0.002	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.854	-0.915	40.201	0.071	0.071	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.019	-0.013	36.718	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.942	0.986	34.183	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.971	0.974	36.979	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.913	-0.976	33.819	0.136	0.136	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.878	-0.935	31.931	0.156	0.156	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.124	-0.030	34.639	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.027	0.009	35.693	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.039	0.000	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.040	0.009	34.654	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.000	0.021	36.235	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.000	-0.008	37.216	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.812	0.877	38.463	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.016	0.001	33.858	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.044	-0.039	37.795	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.007	-0.021	39.972	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.884	-0.940	37.871	0.062	0.062	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.070	-0.028	36.505	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	HIS	1	0.816	0.924	39.885	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.001	-0.028	43.398	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.743	-0.907	46.859	0.042	0.042	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.051	-0.011	49.380	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.787	-0.866	45.771	0.050	0.050	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.003	0.006	45.719	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.836	0.898	48.324	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.801	-0.864	50.860	0.051	0.051	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.018	0.020	45.739	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.023	-0.037	47.637	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.815	-0.903	51.162	0.036	0.036	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.062	-0.010	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.016	-0.004	51.975	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.035	0.020	54.265	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.035	0.036	55.623	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.024	-0.002	56.236	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.029	-0.004	53.781	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.005	-0.005	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.051	0.006	52.446	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.837	0.901	57.105	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.042	0.023	56.811	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.025	0.013	54.380	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.031	0.016	54.979	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.026	-0.007	46.000	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.025	0.022	49.495	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.015	0.018	45.222	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.035	0.020	40.257	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.915	0.972	41.798	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.093	0.066	38.353	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.042	-0.040	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.067	-0.037	37.642	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.068	-0.040	40.278	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.015	-0.009	40.536	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.041	-0.025	40.995	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.006	0.013	36.427	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.030	0.025	37.437	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.002	-0.009	35.655	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.914	0.942	30.726	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.065	0.034	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.038	-0.015	33.089	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.006	-0.006	28.027	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.014	0.012	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.041	-0.006	28.220	0.006	0.006	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.716	-0.833	27.003	0.191	0.191	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.932	0.960	28.933	-0.114	-0.114	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.079	-0.048	28.853	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.015	0.009	23.784	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.012	-0.013	24.944	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.001	0.010	29.226	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.024	0.016	32.899	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.012	-0.006	35.277	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.008	-0.009	29.727	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.011	0.001	31.320	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.044	-0.017	26.332	0.007	0.007	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.056	0.041	25.682	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.005	-0.018	23.418	0.013	0.013	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.808	-0.871	20.370	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.028	-0.044	21.082	0.020	0.020	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.012	0.019	19.538	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.010	0.008	21.610	0.010	0.010	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.044	-0.022	22.580	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.804	-0.892	25.601	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.017	-0.034	28.238	0.009	0.009	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.038	-0.010	26.949	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.053	0.037	26.801	0.009	0.009	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.842	0.906	21.545	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.011	0.037	16.429	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.041	-0.035	20.623	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.006	0.000	18.295	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.023	0.000	19.314	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.032	-0.052	15.845	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.797	-0.872	22.491	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.029	0.043	24.533	0.016	0.016	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.770	0.863	26.383	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.009	-0.006	28.011	0.007	0.007	0.000	0.000	0.000	0.000
292	A	293	MET	0	-0.053	-0.024	26.525	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.005	-0.003	31.207	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.024	0.029	30.694	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.010	-0.007	32.468	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.763	-0.851	33.993	0.084	0.084	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.052	-0.030	32.623	0.007	0.007	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.052	0.018	31.886	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.041	-0.015	31.648	0.006	0.006	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.010	0.000	27.741	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.028	0.004	26.612	0.011	0.011	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.848	0.909	25.444	-0.203	-0.203	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.027	0.018	22.589	0.020	0.020	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.017	0.008	18.527	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.023	-0.039	20.088	0.026	0.026	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.005	-0.006	22.698	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.003	0.011	25.123	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.032	0.006	25.489	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.013	0.002	29.291	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.042	0.011	29.149	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.005	0.013	33.665	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.026	-0.019	37.436	0.005	0.005	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.035	0.023	40.175	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.028	-0.007	38.774	0.003	0.003	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.829	-0.891	36.415	0.017	0.017	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.006	-0.002	35.119	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.027	-0.008	33.908	0.006	0.006	0.000	0.000	0.000	0.000
318	A	319	HIS	0	-0.006	-0.001	33.394	0.008	0.008	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.787	0.879	30.294	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.056	-0.035	29.076	0.007	0.007	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.010	0.032	29.538	0.010	0.010	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.010	0.009	26.522	0.011	0.011	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.045	-0.037	23.527	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.010	-0.023	20.917	0.034	0.034	0.000	0.000	0.000	0.000
325	A	326	HIS	0	0.039	0.037	18.822	0.027	0.027	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.006	0.000	15.519	0.035	0.035	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.045	0.026	17.578	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.808	0.926	15.312	0.036	0.036	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.009	-0.008	18.739	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.004	-0.002	19.427	0.019	0.019	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.008	-0.009	23.804	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.021	-0.008	26.872	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.944	0.959	29.778	-0.097	-0.097	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.032	0.038	32.352	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.010	0.012	34.310	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	PRO	0	-0.032	-0.007	34.540	-0.004	-0.004	0.000	0.000	0.000	0.000

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