FMO DATABASE

FMODB ID: GNK61

Calculation Name: 4QPV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QPV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3941888.39866
FMO2-HF: Nuclear repulsion	3831081.009185
FMO2-HF: Total energy	-110807.389475
FMO2-MP2: Total energy	-111132.698197

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:39:SER)

Summations of interaction energy for fragment #1(A:39: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.
0.058	2.206	-0.007	-1.083	-1.058	0.003

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.007

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	41	PRO	0	0.010	0.025	3.895	-0.485	1.663	-0.007	-1.083	-1.058	0.003
4	A	42	GLU	-1	-0.897	-0.942	5.947	-0.299	-0.299	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.938	-0.965	8.775	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	44	MET	0	-0.030	-0.015	7.972	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.776	-0.882	11.992	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	46	ALA	0	0.039	0.010	14.970	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.034	-0.014	17.286	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.820	0.889	12.923	0.326	0.326	0.000	0.000	0.000	0.000
11	A	49	TYR	0	-0.023	-0.006	11.163	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	50	VAL	0	-0.028	-0.012	12.230	0.093	0.093	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.057	0.022	13.073	0.060	0.060	0.000	0.000	0.000	0.000
14	A	52	GLN	0	-0.007	0.007	7.492	0.179	0.179	0.000	0.000	0.000	0.000
15	A	53	GLY	0	0.066	0.015	7.469	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	54	PHE	0	-0.042	0.000	8.225	0.221	0.221	0.000	0.000	0.000	0.000
17	A	55	GLN	0	-0.037	-0.037	11.476	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	56	PRO	0	0.082	0.059	13.216	0.041	0.041	0.000	0.000	0.000	0.000
19	A	57	PRO	0	-0.029	-0.019	15.838	0.003	0.003	0.000	0.000	0.000	0.000
20	A	58	ALA	0	0.027	0.037	16.481	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.781	-0.857	16.679	0.071	0.071	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.846	0.888	13.910	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.807	-0.890	15.900	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.051	0.044	19.058	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	63	ILE	0	0.014	0.005	12.755	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	64	GLU	-1	-0.838	-0.881	14.997	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.011	-0.008	16.793	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	66	SER	0	-0.022	-0.026	17.039	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.875	0.927	12.172	0.153	0.153	0.000	0.000	0.000	0.000
30	A	68	LYS	1	0.853	0.905	17.785	0.072	0.072	0.000	0.000	0.000	0.000
31	A	69	HIS	1	0.873	0.946	20.742	0.093	0.093	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.931	0.965	18.635	0.233	0.233	0.000	0.000	0.000	0.000
33	A	71	ASP	-1	-0.805	-0.891	21.745	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	72	LYS	1	0.771	0.898	24.911	0.083	0.083	0.000	0.000	0.000	0.000
35	A	73	ILE	0	0.043	0.013	22.609	0.007	0.007	0.000	0.000	0.000	0.000
36	A	74	ALA	0	0.020	0.011	23.928	0.003	0.003	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.841	0.919	25.664	0.092	0.092	0.000	0.000	0.000	0.000
38	A	76	ARG	1	0.828	0.898	28.863	0.078	0.078	0.000	0.000	0.000	0.000
39	A	77	GLY	0	0.067	0.028	27.538	0.005	0.005	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.812	-0.890	27.659	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	79	GLN	0	-0.012	-0.003	30.612	0.003	0.003	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.045	0.027	31.273	0.006	0.006	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.059	0.014	28.751	0.005	0.005	0.000	0.000	0.000	0.000
44	A	82	MET	0	-0.024	0.013	33.647	0.006	0.006	0.000	0.000	0.000	0.000
45	A	83	ASP	-1	-0.803	-0.899	36.645	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.043	-0.030	35.359	0.010	0.010	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.046	0.015	33.324	0.003	0.003	0.000	0.000	0.000	0.000
48	A	86	GLY	0	-0.013	0.017	38.050	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.012	-0.009	35.771	0.001	0.001	0.000	0.000	0.000	0.000
50	A	88	LYS	1	0.828	0.911	33.841	0.098	0.098	0.000	0.000	0.000	0.000
51	A	89	VAL	0	0.014	0.014	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.802	0.877	26.325	0.162	0.162	0.000	0.000	0.000	0.000
53	A	91	ALA	0	0.010	-0.002	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	92	THR	0	-0.073	-0.051	21.292	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	93	ASN	0	-0.062	-0.051	14.964	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	94	VAL	0	-0.040	-0.007	17.853	0.038	0.038	0.000	0.000	0.000	0.000
57	A	95	VAL	0	-0.006	0.013	15.067	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	96	GLY	0	0.031	0.010	16.419	0.032	0.032	0.000	0.000	0.000	0.000
59	A	97	SER	0	-0.070	-0.070	17.695	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	98	GLY	0	0.050	0.027	20.259	0.011	0.011	0.000	0.000	0.000	0.000
61	A	99	ASP	-1	-0.935	-0.981	20.687	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	100	GLY	0	0.036	0.024	23.115	0.002	0.002	0.000	0.000	0.000	0.000
63	A	101	VAL	0	-0.068	-0.047	20.995	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	102	GLU	-1	-0.820	-0.869	20.741	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	103	VAL	0	-0.069	-0.027	21.064	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	104	PHE	0	0.044	0.008	19.612	0.008	0.008	0.000	0.000	0.000	0.000
67	A	105	VAL	0	-0.009	-0.014	22.673	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	106	HIS	0	0.002	-0.011	25.521	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	107	CYS	0	-0.024	-0.012	27.253	0.008	0.008	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.869	-0.935	31.067	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.791	-0.891	33.346	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	110	HIS	0	-0.071	-0.044	36.697	0.008	0.008	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.814	-0.922	37.813	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	112	ILE	0	-0.037	-0.005	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	113	VAL	0	-0.008	-0.001	31.295	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	114	PHE	0	-0.031	-0.034	29.829	0.004	0.004	0.000	0.000	0.000	0.000
77	A	115	ASN	0	-0.016	-0.004	23.871	0.005	0.005	0.000	0.000	0.000	0.000
78	A	116	ALA	0	-0.005	0.002	26.408	0.009	0.009	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.040	-0.049	23.457	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	118	ILE	0	0.014	0.021	25.329	0.012	0.012	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.022	0.015	24.725	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	120	PHE	0	-0.005	-0.017	25.487	0.006	0.006	0.000	0.000	0.000	0.000
83	A	121	ASP	-1	-0.807	-0.896	25.887	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.806	0.871	23.047	0.025	0.025	0.000	0.000	0.000	0.000
85	A	123	SER	0	0.064	0.031	26.665	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	124	ILE	0	-0.014	0.015	27.099	0.001	0.001	0.000	0.000	0.000	0.000
87	A	125	ILE	0	-0.055	-0.041	26.628	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.906	-0.958	29.878	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	127	SER	0	0.004	0.011	33.280	0.003	0.003	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.766	-0.879	33.648	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	129	SER	0	-0.018	-0.003	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.061	-0.044	37.173	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.017	0.007	32.559	0.002	0.002	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.811	0.923	36.505	0.043	0.043	0.000	0.000	0.000	0.000
95	A	133	SER	0	0.016	0.011	36.259	0.005	0.005	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.822	-0.917	38.431	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.872	-0.940	35.656	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	136	LYS	1	0.783	0.878	38.711	0.040	0.040	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.033	0.032	37.882	0.002	0.002	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.879	-0.941	35.360	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.913	-0.933	30.733	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	140	MET	0	-0.017	0.005	33.089	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	141	SER	0	-0.015	-0.024	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	142	THR	0	-0.048	-0.042	31.298	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.027	-0.005	29.968	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	144	VAL	0	-0.005	-0.004	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.040	0.021	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	146	THR	0	-0.059	-0.035	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	147	VAL	0	-0.008	-0.009	32.428	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.016	-0.009	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	149	SER	0	-0.051	-0.026	32.841	0.001	0.001	0.000	0.000	0.000	0.000
112	A	150	GLY	0	0.042	0.021	34.765	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	151	PHE	0	-0.006	-0.026	35.278	0.002	0.002	0.000	0.000	0.000	0.000
114	A	152	GLU	-1	-0.816	-0.911	37.989	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	153	TYR	0	-0.034	-0.044	35.346	0.002	0.002	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.837	0.911	37.493	0.077	0.077	0.000	0.000	0.000	0.000
117	A	155	ALA	0	-0.056	-0.041	40.196	0.004	0.004	0.000	0.000	0.000	0.000
118	A	156	HIS	1	0.792	0.883	40.291	0.071	0.071	0.000	0.000	0.000	0.000
119	A	157	LYS	1	0.862	0.947	37.114	0.101	0.101	0.000	0.000	0.000	0.000
120	A	158	GLU	-1	-0.870	-0.935	39.212	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	159	GLU	-1	-0.825	-0.901	40.711	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	160	LEU	0	0.020	0.011	35.908	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	161	ASP	-1	-0.777	-0.837	35.862	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	162	ASN	0	-0.009	-0.013	36.348	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.022	-0.012	35.048	0.000	0.000	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.044	-0.027	31.074	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	165	GLU	-1	-0.797	-0.884	32.840	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	166	VAL	0	-0.024	-0.015	35.009	0.000	0.000	0.000	0.000	0.000	0.000
129	A	167	LEU	0	-0.024	-0.015	31.171	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	LYS	1	0.861	0.939	29.994	0.137	0.137	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.769	-0.853	31.994	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	170	TYR	0	-0.064	-0.053	34.449	0.005	0.005	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.910	0.977	25.596	0.172	0.172	0.000	0.000	0.000	0.000
134	A	172	SER	0	-0.023	0.000	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.866	0.928	31.492	0.063	0.063	0.000	0.000	0.000	0.000
136	A	174	TYR	0	-0.017	-0.045	32.465	0.006	0.006	0.000	0.000	0.000	0.000
137	A	175	LYS	1	0.811	0.905	28.445	0.065	0.065	0.000	0.000	0.000	0.000
138	A	176	TYR	0	-0.003	-0.011	25.986	0.004	0.004	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.057	-0.038	21.807	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	178	GLY	0	0.086	0.044	23.962	0.019	0.019	0.000	0.000	0.000	0.000
141	A	179	TYR	0	-0.043	-0.038	18.717	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	180	THR	0	0.016	-0.018	17.083	0.018	0.018	0.000	0.000	0.000	0.000
143	A	181	GLU	-1	-0.859	-0.945	20.042	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.022	-0.007	16.526	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	183	ALA	0	0.030	0.021	16.768	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.001	0.015	17.806	0.014	0.014	0.000	0.000	0.000	0.000
147	A	185	MET	0	0.005	0.031	20.544	0.021	0.021	0.000	0.000	0.000	0.000
148	A	186	LYS	1	0.863	0.941	15.388	0.532	0.532	0.000	0.000	0.000	0.000
149	A	187	THR	0	-0.061	-0.036	15.211	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	188	GLN	0	-0.069	-0.033	18.111	0.049	0.049	0.000	0.000	0.000	0.000
151	A	189	ASN	0	-0.020	-0.013	21.805	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	190	SER	0	0.071	0.039	24.841	0.008	0.008	0.000	0.000	0.000	0.000
153	A	191	GLY	0	0.062	0.039	27.688	0.014	0.014	0.000	0.000	0.000	0.000
154	A	192	PHE	0	-0.005	0.007	28.962	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	193	ARG	1	0.874	0.927	24.010	0.174	0.174	0.000	0.000	0.000	0.000
156	A	194	ASN	0	0.036	0.018	27.095	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	195	GLU	-1	-0.841	-0.907	24.240	-0.205	-0.205	0.000	0.000	0.000	0.000
158	A	196	TYR	0	-0.076	-0.070	24.823	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	197	TYR	0	-0.019	-0.009	27.578	0.011	0.011	0.000	0.000	0.000	0.000
160	A	198	TYR	0	-0.022	0.000	27.782	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	199	LEU	0	0.035	0.025	29.848	0.009	0.009	0.000	0.000	0.000	0.000
162	A	200	THR	0	-0.007	0.015	32.284	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	201	ALA	0	0.001	-0.003	34.180	0.004	0.004	0.000	0.000	0.000	0.000
164	A	202	ILE	0	0.004	0.006	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	203	PRO	0	0.016	0.015	36.537	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	204	TYR	0	-0.005	-0.009	38.423	0.005	0.005	0.000	0.000	0.000	0.000
167	A	205	THR	0	0.038	-0.018	39.680	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	206	LEU	0	0.036	0.006	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	207	ASP	-1	-0.833	-0.913	40.927	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.844	-0.904	43.942	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	209	TYR	0	0.002	-0.009	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	LYS	1	0.768	0.871	40.761	0.060	0.060	0.000	0.000	0.000	0.000
173	A	211	ARG	1	0.879	0.956	44.872	0.037	0.037	0.000	0.000	0.000	0.000
174	A	212	TYR	0	-0.022	-0.029	46.198	0.003	0.003	0.000	0.000	0.000	0.000
175	A	213	PHE	0	0.029	0.009	42.182	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	GLN	0	0.052	0.029	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	215	PRO	0	-0.028	-0.026	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.005	0.010	44.785	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	ILE	0	-0.023	0.007	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.925	0.947	43.497	0.062	0.062	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.854	-0.871	46.145	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.784	-0.894	47.053	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.789	-0.859	44.523	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	222	LYS	1	0.889	0.943	47.267	0.049	0.049	0.000	0.000	0.000	0.000
185	A	223	SER	0	-0.018	-0.035	50.303	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	PHE	0	0.012	0.008	41.611	0.001	0.001	0.000	0.000	0.000	0.000
187	A	225	ARG	1	0.822	0.891	44.548	0.067	0.067	0.000	0.000	0.000	0.000
188	A	226	ASP	-1	-0.865	-0.908	47.696	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.006	-0.004	49.010	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.028	-0.001	41.948	0.002	0.002	0.000	0.000	0.000	0.000
191	A	229	ARG	1	0.807	0.899	46.598	0.049	0.049	0.000	0.000	0.000	0.000
192	A	230	ASN	0	-0.003	-0.006	49.458	0.004	0.004	0.000	0.000	0.000	0.000
193	A	231	SER	0	0.023	0.015	45.977	0.002	0.002	0.000	0.000	0.000	0.000
194	A	232	LYS	1	0.885	0.928	43.463	0.059	0.059	0.000	0.000	0.000	0.000
195	A	233	LYS	1	0.968	0.986	48.229	0.036	0.036	0.000	0.000	0.000	0.000
196	A	234	GLN	0	-0.087	-0.062	51.126	0.003	0.003	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.022	-0.005	45.438	0.002	0.002	0.000	0.000	0.000	0.000
198	A	236	LYS	1	0.843	0.940	49.025	0.032	0.032	0.000	0.000	0.000	0.000
199	A	237	ASP	-1	-0.734	-0.839	44.714	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.809	0.884	47.289	0.034	0.034	0.000	0.000	0.000	0.000
201	A	239	SER	0	-0.054	-0.024	43.158	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	ARG	1	0.838	0.899	42.781	0.046	0.046	0.000	0.000	0.000	0.000
203	A	241	PRO	0	0.005	0.007	38.319	0.000	0.000	0.000	0.000	0.000	0.000
204	A	242	TYR	0	-0.028	-0.044	35.782	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	VAL	0	-0.020	-0.011	33.726	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.025	0.009	29.954	0.007	0.007	0.000	0.000	0.000	0.000
207	A	245	THR	0	0.004	-0.004	29.824	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	246	THR	0	-0.073	-0.038	24.455	0.003	0.003	0.000	0.000	0.000	0.000
209	A	247	LEU	0	-0.005	0.018	24.875	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	248	PHE	0	-0.013	0.008	19.566	0.006	0.006	0.000	0.000	0.000	0.000
211	A	249	SER	0	0.023	0.009	23.431	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	250	THR	0	-0.020	-0.040	22.898	0.000	0.000	0.000	0.000	0.000	0.000
213	A	251	LYS	1	0.819	0.895	23.517	0.053	0.053	0.000	0.000	0.000	0.000
214	A	252	ASP	-1	-0.840	-0.920	20.818	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	253	ASN	0	-0.003	0.001	22.558	0.007	0.007	0.000	0.000	0.000	0.000
216	A	254	PHE	0	0.008	0.010	24.226	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	THR	0	0.015	-0.003	25.708	0.009	0.009	0.000	0.000	0.000	0.000
218	A	256	LYS	1	0.871	0.919	28.292	0.020	0.020	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.849	-0.929	30.808	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	258	ASN	0	-0.056	-0.018	28.893	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	259	THR	0	-0.018	-0.013	29.741	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.022	0.019	32.443	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.845	-0.928	34.995	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	262	GLU	-1	-0.822	-0.894	32.905	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.004	0.006	32.008	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	264	ILE	0	0.016	0.017	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	265	ASP	-1	-0.776	-0.863	38.918	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	266	PHE	0	0.008	0.001	32.755	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	267	SER	0	0.024	-0.004	37.902	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.821	-0.900	39.364	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	269	VAL	0	-0.042	-0.017	39.995	0.001	0.001	0.000	0.000	0.000	0.000
232	A	270	LEU	0	-0.005	-0.007	36.104	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.848	0.916	40.715	0.046	0.046	0.000	0.000	0.000	0.000
234	A	272	LYS	1	0.808	0.894	44.035	0.047	0.047	0.000	0.000	0.000	0.000
235	A	273	LYS	1	0.776	0.898	40.353	0.075	0.075	0.000	0.000	0.000	0.000
236	A	274	LYS	1	0.947	0.965	44.169	0.048	0.048	0.000	0.000	0.000	0.000
237	A	275	ASN	0	-0.016	-0.013	41.797	0.004	0.004	0.000	0.000	0.000	0.000
238	A	276	ILE	0	0.009	0.025	39.545	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	277	PRO	0	0.033	0.007	38.635	0.004	0.004	0.000	0.000	0.000	0.000
240	A	278	HIS	1	0.834	0.914	41.886	0.056	0.056	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.887	-0.938	44.659	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.029	0.027	38.887	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.010	0.014	39.713	0.005	0.005	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.027	-0.014	36.811	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	283	SER	0	-0.014	-0.049	34.714	0.006	0.006	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.004	0.003	32.152	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	285	GLN	0	-0.016	-0.021	28.430	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	ILE	0	-0.020	-0.018	26.883	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	287	SER	0	0.041	0.026	23.305	0.007	0.007	0.000	0.000	0.000	0.000
250	A	288	ASN	0	0.064	0.035	19.175	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.858	0.928	18.247	0.089	0.089	0.000	0.000	0.000	0.000
252	A	290	TYR	0	-0.008	0.004	14.926	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.028	0.012	14.672	0.014	0.014	0.000	0.000	0.000	0.000
254	A	292	ASN	0	0.070	0.034	12.548	-0.106	-0.106	0.000	0.000	0.000	0.000
255	A	293	THR	0	-0.012	-0.034	8.283	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	294	LYS	1	0.956	1.001	9.795	0.095	0.095	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.830	0.892	11.813	0.210	0.210	0.000	0.000	0.000	0.000
258	A	296	PRO	0	0.081	0.065	14.572	0.051	0.051	0.000	0.000	0.000	0.000
259	A	297	ASN	0	0.022	0.025	16.912	0.011	0.011	0.000	0.000	0.000	0.000
260	A	298	TYR	0	0.074	0.011	20.398	0.022	0.022	0.000	0.000	0.000	0.000
261	A	299	SER	0	-0.009	-0.010	22.504	0.019	0.019	0.000	0.000	0.000	0.000
262	A	300	LYS	1	0.836	0.900	20.986	0.082	0.082	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.823	0.934	19.398	0.139	0.139	0.000	0.000	0.000	0.000
264	A	302	GLU	-1	-0.848	-0.916	22.453	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	303	VAL	0	-0.019	-0.008	24.982	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	304	ILE	0	-0.021	0.002	27.480	0.010	0.010	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.811	-0.870	30.497	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	306	VAL	0	-0.047	-0.016	33.191	0.006	0.006	0.000	0.000	0.000	0.000
269	A	307	GLY	0	0.059	0.042	36.507	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	308	VAL	0	-0.058	-0.031	37.445	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	PHE	0	-0.020	-0.024	40.222	0.004	0.004	0.000	0.000	0.000	0.000
272	A	310	ASN	0	-0.042	-0.033	40.702	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	HIS	0	0.016	0.019	43.383	0.004	0.004	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.873	-0.880	41.243	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)