FMO DATABASE

FMODB ID: 6NMZZ

Calculation Name: 4K2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W7Q6

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3367247.203522
FMO2-HF: Nuclear repulsion	3264153.734136
FMO2-HF: Total energy	-103093.469386
FMO2-MP2: Total energy	-103389.730492

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:-8:GLY)

Summations of interaction energy for fragment #1(A:-8:GLY)

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.
-1.478	1.178	0.584	-1.199	-2.038	-0.001

Interaction energy analysis for fragmet #1(A:-8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.014

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	-6	GLU	-1	-0.862	-0.937	2.557	-3.718	-2.066	0.566	-0.862	-1.356	0.000
4	A	-5	ASN	0	0.064	0.017	3.307	0.697	1.556	0.020	-0.317	-0.561	-0.001
5	A	-4	LEU	0	-0.052	-0.011	4.859	0.920	1.045	-0.001	-0.011	-0.112	0.000
6	A	-3	TYR	0	-0.067	-0.049	7.367	0.260	0.260	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	-0.008	0.003	7.965	0.179	0.179	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.027	-0.007	7.582	0.215	0.215	0.000	0.000	0.000	0.000
9	A	0	SER	0	0.009	-0.006	9.590	0.116	0.116	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.009	-0.002	10.760	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	2	SER	0	0.029	0.023	14.964	0.017	0.017	0.000	0.000	0.000	0.000
12	A	3	ASP	-1	-0.913	-0.951	17.862	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	4	VAL	0	-0.049	-0.025	18.028	0.009	0.009	0.000	0.000	0.000	0.000
14	A	5	ILE	0	-0.048	-0.018	16.842	0.005	0.005	0.000	0.000	0.000	0.000
15	A	6	GLN	0	-0.023	-0.014	12.660	0.037	0.037	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.020	-0.012	11.304	0.019	0.019	0.000	0.000	0.000	0.000
17	A	8	VAL	0	0.022	0.017	6.578	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	9	ARG	1	0.810	0.896	5.774	1.729	1.729	0.000	0.000	0.000	0.000
19	A	10	GLU	-1	-0.929	-0.958	4.741	-1.852	-1.832	-0.001	-0.009	-0.009	0.000
20	A	11	GLY	0	0.003	0.002	5.893	0.615	0.615	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.014	-0.004	7.822	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	13	ILE	0	0.007	-0.001	9.955	0.164	0.164	0.000	0.000	0.000	0.000
23	A	14	ALA	0	0.045	0.029	9.439	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	15	THR	0	-0.002	-0.005	10.407	0.166	0.166	0.000	0.000	0.000	0.000
25	A	16	VAL	0	0.007	0.007	11.948	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	17	THR	0	-0.043	-0.023	13.542	0.056	0.056	0.000	0.000	0.000	0.000
27	A	18	LEU	0	-0.029	-0.021	15.963	0.002	0.002	0.000	0.000	0.000	0.000
28	A	19	ASN	0	0.013	-0.012	17.458	0.029	0.029	0.000	0.000	0.000	0.000
29	A	20	ARG	1	0.886	0.944	19.617	0.044	0.044	0.000	0.000	0.000	0.000
30	A	21	PRO	0	0.026	0.026	21.062	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	22	ASP	-1	-0.930	-0.974	23.536	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.902	0.956	26.312	0.020	0.020	0.000	0.000	0.000	0.000
33	A	24	MET	0	-0.052	-0.026	26.055	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	25	ASN	0	0.000	-0.005	21.586	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	26	ALA	0	-0.007	0.001	24.764	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	27	LEU	0	0.038	0.012	24.840	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	28	ASN	0	0.042	0.023	26.573	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	29	LEU	0	-0.007	-0.025	27.556	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	30	PRO	0	-0.048	-0.028	25.384	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	31	MET	0	0.020	0.038	22.103	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	32	TRP	0	-0.001	-0.004	23.390	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	33	ARG	1	0.960	0.969	24.952	0.081	0.081	0.000	0.000	0.000	0.000
43	A	34	GLY	0	0.090	0.047	21.091	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	35	LEU	0	-0.047	-0.027	19.893	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.005	-0.003	20.839	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.884	-0.933	19.880	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	38	ALA	0	-0.007	0.001	16.139	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	39	PHE	0	0.011	-0.017	17.035	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.919	-0.948	19.340	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	41	THR	0	-0.033	-0.014	14.481	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	42	ILE	0	-0.017	-0.015	14.271	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	43	SER	0	-0.031	-0.031	16.295	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	44	ALA	0	-0.076	-0.019	18.845	0.024	0.024	0.000	0.000	0.000	0.000
54	A	45	ASP	-1	-0.741	-0.836	13.099	-0.798	-0.798	0.000	0.000	0.000	0.000
55	A	46	ARG	1	0.909	0.935	16.052	0.285	0.285	0.000	0.000	0.000	0.000
56	A	47	SER	0	-0.086	-0.053	12.027	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	48	ILE	0	-0.010	0.013	10.488	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.083	-0.061	13.847	0.098	0.098	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.040	-0.011	14.563	0.061	0.061	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.048	0.037	14.242	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.025	-0.008	13.109	0.065	0.065	0.000	0.000	0.000	0.000
62	A	53	LEU	0	0.022	0.010	15.348	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	54	ARG	1	0.885	0.922	14.590	0.120	0.120	0.000	0.000	0.000	0.000
64	A	55	GLY	0	0.047	0.046	18.459	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	56	ALA	0	0.000	-0.008	16.928	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	57	GLY	0	-0.027	-0.006	17.046	0.013	0.013	0.000	0.000	0.000	0.000
67	A	58	THR	0	0.031	0.010	18.846	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	59	LYS	1	0.965	0.972	21.707	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.039	0.009	23.481	0.000	0.000	0.000	0.000	0.000	0.000
70	A	61	PHE	0	-0.015	0.024	21.550	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	62	ALA	0	0.058	0.000	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.014	0.001	26.338	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	64	GLY	0	0.009	0.012	29.460	0.003	0.003	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.014	-0.007	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.806	-0.915	30.503	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	67	ILE	0	0.022	0.006	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	68	GLU	-1	-0.958	-0.985	34.376	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	69	GLU	-1	-0.764	-0.875	31.676	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	70	PHE	0	-0.037	-0.037	35.281	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	71	ASP	-1	-0.859	-0.925	38.819	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	72	THR	0	-0.052	-0.032	37.765	0.001	0.001	0.000	0.000	0.000	0.000
82	A	73	LEU	0	-0.053	-0.033	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	74	ARG	1	0.793	0.895	35.962	0.051	0.051	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.079	0.065	39.882	0.001	0.001	0.000	0.000	0.000	0.000
85	A	76	ASN	0	-0.010	-0.008	43.314	0.000	0.000	0.000	0.000	0.000	0.000
86	A	77	ALA	0	0.025	0.002	43.422	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	78	GLU	-1	-0.963	-0.973	43.262	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	79	GLN	0	0.045	0.014	40.470	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.020	0.009	39.089	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	81	LYS	1	0.948	0.965	38.348	0.045	0.045	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.008	0.014	37.893	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	83	TYR	0	-0.025	-0.020	32.006	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	84	ASP	-1	-0.819	-0.917	33.553	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	85	LEU	0	-0.029	0.003	33.815	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	86	VAL	0	-0.025	-0.004	29.150	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	87	MET	0	-0.016	-0.004	29.325	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	88	ARG	1	0.787	0.839	29.356	0.069	0.069	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.999	1.034	27.437	0.140	0.140	0.000	0.000	0.000	0.000
99	A	90	ALA	0	0.017	0.023	25.117	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	91	LEU	0	-0.044	-0.025	25.563	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	92	ASP	-1	-0.905	-0.961	27.466	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	93	THR	0	-0.042	-0.037	22.862	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.053	-0.019	22.176	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	95	ARG	1	0.851	0.917	23.955	0.104	0.104	0.000	0.000	0.000	0.000
105	A	96	ALA	0	-0.030	-0.008	26.568	0.000	0.000	0.000	0.000	0.000	0.000
106	A	97	CYS	0	-0.024	0.012	20.183	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	98	PRO	0	-0.029	-0.015	21.375	0.008	0.008	0.000	0.000	0.000	0.000
108	A	99	GLN	0	-0.056	-0.040	16.832	0.050	0.050	0.000	0.000	0.000	0.000
109	A	100	PRO	0	-0.011	-0.010	19.774	0.014	0.014	0.000	0.000	0.000	0.000
110	A	101	VAL	0	0.020	-0.001	19.111	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	102	ILE	0	-0.034	-0.015	17.612	0.030	0.030	0.000	0.000	0.000	0.000
112	A	103	ALA	0	0.018	0.004	19.346	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	104	ALA	0	-0.026	-0.020	18.679	0.012	0.012	0.000	0.000	0.000	0.000
114	A	105	ILE	0	-0.025	-0.022	20.738	0.004	0.004	0.000	0.000	0.000	0.000
115	A	106	TRP	0	0.052	0.015	17.836	0.005	0.005	0.000	0.000	0.000	0.000
116	A	107	GLY	0	0.027	0.018	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	108	PRO	0	-0.049	-0.029	27.359	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	109	CYS	0	-0.025	0.005	26.662	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	110	VAL	0	0.001	0.003	28.636	0.001	0.001	0.000	0.000	0.000	0.000
120	A	111	GLY	0	0.034	0.015	31.060	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.013	-0.006	30.988	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	113	GLY	0	0.036	0.017	27.438	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	114	LEU	0	0.018	-0.004	27.580	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.805	-0.928	29.758	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	116	LEU	0	0.022	0.013	23.034	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	117	ALA	0	0.016	0.006	25.172	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	118	CYS	0	-0.082	-0.035	26.244	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	119	CYS	0	-0.047	0.004	26.525	0.003	0.003	0.000	0.000	0.000	0.000
129	A	120	CYS	0	-0.041	0.006	23.044	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.745	-0.851	23.655	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	122	ILE	0	-0.086	-0.037	23.244	0.016	0.016	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.866	0.938	23.664	0.097	0.097	0.000	0.000	0.000	0.000
133	A	124	LEU	0	-0.011	0.002	20.859	0.010	0.010	0.000	0.000	0.000	0.000
134	A	125	SER	0	-0.006	-0.019	23.952	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	126	ALA	0	0.049	0.031	24.177	0.004	0.004	0.000	0.000	0.000	0.000
136	A	127	LYS	1	0.881	0.942	25.860	0.014	0.014	0.000	0.000	0.000	0.000
137	A	128	SER	0	-0.030	-0.014	26.855	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	129	GLY	0	-0.075	-0.018	28.257	0.000	0.000	0.000	0.000	0.000	0.000
139	A	130	LYS	1	0.914	0.947	28.891	0.017	0.017	0.000	0.000	0.000	0.000
140	A	131	PHE	0	0.063	0.032	28.056	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.075	0.040	32.876	0.005	0.005	0.000	0.000	0.000	0.000
142	A	133	VAL	0	0.013	-0.006	34.487	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	134	PRO	0	0.031	0.029	36.351	0.001	0.001	0.000	0.000	0.000	0.000
144	A	135	ILE	0	0.002	-0.003	37.788	0.002	0.002	0.000	0.000	0.000	0.000
145	A	136	ASN	0	0.036	0.019	40.367	0.002	0.002	0.000	0.000	0.000	0.000
146	A	137	LYS	1	0.947	0.976	39.978	0.024	0.024	0.000	0.000	0.000	0.000
147	A	138	ILE	0	-0.028	-0.005	39.449	0.002	0.002	0.000	0.000	0.000	0.000
148	A	139	SER	0	-0.028	-0.009	43.878	0.000	0.000	0.000	0.000	0.000	0.000
149	A	140	VAL	0	-0.007	0.010	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	141	VAL	0	-0.004	-0.012	42.332	0.000	0.000	0.000	0.000	0.000	0.000
151	A	142	MET	0	-0.028	0.004	34.472	0.000	0.000	0.000	0.000	0.000	0.000
152	A	143	ALA	0	0.015	0.008	38.926	0.002	0.002	0.000	0.000	0.000	0.000
153	A	144	TYR	0	0.037	-0.006	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	145	PRO	0	0.006	0.012	35.860	0.000	0.000	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.722	-0.842	33.694	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	147	LEU	0	-0.004	0.000	35.510	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.056	-0.029	37.401	0.001	0.001	0.000	0.000	0.000	0.000
158	A	149	GLN	0	0.040	0.024	30.555	0.002	0.002	0.000	0.000	0.000	0.000
159	A	150	ILE	0	0.043	0.010	33.895	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.913	0.952	35.208	0.060	0.060	0.000	0.000	0.000	0.000
161	A	152	ARG	1	0.892	0.952	34.195	0.091	0.091	0.000	0.000	0.000	0.000
162	A	153	VAL	0	-0.037	0.008	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	154	ALA	0	0.016	0.006	34.231	0.002	0.002	0.000	0.000	0.000	0.000
164	A	155	GLY	0	0.022	0.021	36.843	0.004	0.004	0.000	0.000	0.000	0.000
165	A	156	PRO	0	-0.040	-0.043	40.206	0.001	0.001	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.022	0.008	42.951	0.001	0.001	0.000	0.000	0.000	0.000
167	A	158	ALA	0	0.088	0.045	39.291	0.002	0.002	0.000	0.000	0.000	0.000
168	A	159	ALA	0	-0.001	0.004	39.795	0.001	0.001	0.000	0.000	0.000	0.000
169	A	160	LEU	0	-0.023	-0.020	40.733	0.001	0.001	0.000	0.000	0.000	0.000
170	A	161	GLU	-1	-0.816	-0.880	42.399	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	162	ILE	0	-0.020	-0.019	36.737	0.001	0.001	0.000	0.000	0.000	0.000
172	A	163	LEU	0	-0.052	-0.034	39.000	0.001	0.001	0.000	0.000	0.000	0.000
173	A	164	LEU	0	-0.048	-0.023	41.913	0.002	0.002	0.000	0.000	0.000	0.000
174	A	165	GLU	-1	-0.915	-0.960	43.747	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	166	GLY	0	-0.053	-0.004	41.026	0.002	0.002	0.000	0.000	0.000	0.000
176	A	167	ARG	1	0.824	0.878	40.778	0.026	0.026	0.000	0.000	0.000	0.000
177	A	168	ILE	0	-0.097	-0.050	34.973	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	169	MET	0	-0.013	0.001	35.594	0.002	0.002	0.000	0.000	0.000	0.000
179	A	170	ASP	-1	-0.852	-0.933	34.042	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	171	ALA	0	0.058	0.019	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	172	ASP	-1	-0.835	-0.907	32.077	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	173	GLU	-1	-0.803	-0.869	34.627	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	174	ALA	0	0.006	-0.009	32.515	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	175	ALA	0	-0.018	-0.012	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	176	ALA	0	-0.050	-0.020	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	177	LYS	1	0.803	0.886	36.873	0.034	0.034	0.000	0.000	0.000	0.000
187	A	178	ARG	1	0.881	0.936	33.844	0.058	0.058	0.000	0.000	0.000	0.000
188	A	179	LEU	0	0.036	0.025	32.146	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	180	VAL	0	-0.020	-0.005	28.130	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	181	ASN	0	-0.033	-0.020	27.171	0.002	0.002	0.000	0.000	0.000	0.000
191	A	182	ARG	1	0.832	0.898	23.383	0.101	0.101	0.000	0.000	0.000	0.000
192	A	183	VAL	0	0.034	0.022	27.289	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	184	VAL	0	-0.044	-0.018	23.588	0.001	0.001	0.000	0.000	0.000	0.000
194	A	185	GLU	-1	-0.828	-0.933	26.798	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	186	ASP	-1	-0.838	-0.937	24.696	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	187	ASP	-1	-0.964	-0.982	22.813	0.024	0.024	0.000	0.000	0.000	0.000
197	A	188	ALA	0	0.017	0.010	22.089	0.006	0.006	0.000	0.000	0.000	0.000
198	A	189	MET	0	-0.063	-0.021	20.463	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	190	ASP	-1	-0.868	-0.941	15.910	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	191	ALA	0	-0.009	-0.011	16.455	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	192	GLU	-1	-0.805	-0.885	18.195	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	193	VAL	0	0.014	0.005	15.809	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	194	ALA	0	0.031	0.028	14.090	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	195	ALA	0	-0.023	-0.014	15.396	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	196	THR	0	-0.042	-0.047	18.214	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	197	ALA	0	0.055	0.024	14.808	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	198	LYS	1	0.970	0.984	15.049	0.125	0.125	0.000	0.000	0.000	0.000
208	A	199	ARG	1	0.847	0.931	16.108	0.118	0.118	0.000	0.000	0.000	0.000
209	A	200	ILE	0	0.020	0.008	18.909	0.006	0.006	0.000	0.000	0.000	0.000
210	A	201	ALA	0	-0.009	0.003	15.018	0.000	0.000	0.000	0.000	0.000	0.000
211	A	202	ALA	0	-0.051	-0.023	17.116	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	203	GLY	0	-0.012	-0.001	18.691	0.022	0.022	0.000	0.000	0.000	0.000
213	A	204	ALA	0	0.015	0.004	20.590	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	205	PRO	0	0.051	0.026	18.893	0.011	0.011	0.000	0.000	0.000	0.000
215	A	206	LEU	0	-0.004	-0.014	21.260	0.002	0.002	0.000	0.000	0.000	0.000
216	A	207	ALA	0	0.012	0.014	24.481	0.011	0.011	0.000	0.000	0.000	0.000
217	A	208	ASN	0	-0.010	-0.006	21.059	0.028	0.028	0.000	0.000	0.000	0.000
218	A	209	ARG	1	0.933	0.972	19.210	0.309	0.309	0.000	0.000	0.000	0.000
219	A	210	TRP	0	0.005	0.006	25.133	0.004	0.004	0.000	0.000	0.000	0.000
220	A	211	HIS	0	-0.004	0.005	28.050	0.011	0.011	0.000	0.000	0.000	0.000
221	A	212	LYS	1	0.841	0.932	23.240	0.213	0.213	0.000	0.000	0.000	0.000
222	A	213	ALA	0	0.018	0.008	28.117	0.008	0.008	0.000	0.000	0.000	0.000
223	A	214	PHE	0	-0.002	-0.014	30.040	0.009	0.009	0.000	0.000	0.000	0.000
224	A	215	ILE	0	-0.009	-0.017	30.662	0.008	0.008	0.000	0.000	0.000	0.000
225	A	216	ALA	0	0.027	0.024	30.701	0.005	0.005	0.000	0.000	0.000	0.000
226	A	217	ARG	1	0.769	0.872	32.785	0.090	0.090	0.000	0.000	0.000	0.000
227	A	218	LEU	0	-0.049	-0.030	35.649	0.007	0.007	0.000	0.000	0.000	0.000
228	A	219	ASP	-1	-0.939	-0.960	34.395	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.946	-0.962	37.778	-0.071	-0.071	0.000	0.000	0.000	0.000
230	A	221	PRO	0	-0.042	-0.028	40.221	0.001	0.001	0.000	0.000	0.000	0.000
231	A	222	THR	0	-0.061	-0.025	43.006	0.005	0.005	0.000	0.000	0.000	0.000
232	A	223	PRO	0	-0.014	-0.012	43.133	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	224	VAL	0	0.017	0.015	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	225	SER	0	-0.020	-0.012	42.141	0.003	0.003	0.000	0.000	0.000	0.000
235	A	226	GLU	-1	-0.920	-0.976	42.708	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	227	ALA	0	0.035	0.019	41.324	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.847	-0.914	38.568	-0.090	-0.090	0.000	0.000	0.000	0.000
238	A	229	LEU	0	0.005	0.003	37.979	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	230	ASP	-1	-0.859	-0.939	38.902	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	231	GLU	-1	-0.999	-1.005	32.176	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	232	CYS	0	-0.065	-0.032	33.987	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	233	TYR	0	-0.014	-0.016	35.112	0.000	0.000	0.000	0.000	0.000	0.000
243	A	234	ARG	1	0.952	0.991	32.321	0.110	0.110	0.000	0.000	0.000	0.000
244	A	235	PHE	0	-0.005	0.000	30.040	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	236	LEU	0	-0.025	-0.008	30.834	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	237	ASP	-1	-0.926	-0.945	32.790	-0.104	-0.104	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.107	-0.045	27.057	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	239	LYS	1	1.004	0.969	24.783	0.163	0.163	0.000	0.000	0.000	0.000
249	A	240	ASP	-1	-0.734	-0.875	22.468	-0.213	-0.213	0.000	0.000	0.000	0.000
250	A	241	TYR	0	0.011	0.017	25.290	0.008	0.008	0.000	0.000	0.000	0.000
251	A	242	ALA	0	0.013	0.006	28.756	0.008	0.008	0.000	0.000	0.000	0.000
252	A	243	GLU	-1	-0.760	-0.850	23.029	-0.124	-0.124	0.000	0.000	0.000	0.000
253	A	244	GLY	0	-0.014	-0.009	26.254	0.005	0.005	0.000	0.000	0.000	0.000
254	A	245	LEU	0	-0.024	-0.015	27.093	0.010	0.010	0.000	0.000	0.000	0.000
255	A	246	ALA	0	-0.016	-0.003	28.362	0.009	0.009	0.000	0.000	0.000	0.000
256	A	247	ALA	0	-0.015	-0.003	25.276	0.009	0.009	0.000	0.000	0.000	0.000
257	A	248	PHE	0	0.013	0.010	27.192	0.009	0.009	0.000	0.000	0.000	0.000
258	A	249	ARG	1	0.917	0.951	29.582	0.076	0.076	0.000	0.000	0.000	0.000
259	A	250	ALA	0	-0.049	-0.018	28.818	0.006	0.006	0.000	0.000	0.000	0.000
260	A	251	LYS	1	0.898	0.955	29.374	0.052	0.052	0.000	0.000	0.000	0.000
261	A	252	ARG	1	0.877	0.929	22.862	0.110	0.110	0.000	0.000	0.000	0.000
262	A	253	LYS	1	0.905	0.940	17.276	0.179	0.179	0.000	0.000	0.000	0.000
263	A	254	PRO	0	0.023	0.012	22.063	0.003	0.003	0.000	0.000	0.000	0.000
264	A	255	VAL	0	-0.084	-0.052	17.439	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	256	PHE	0	-0.035	-0.006	19.115	0.013	0.013	0.000	0.000	0.000	0.000
266	A	257	THR	0	-0.020	-0.029	17.973	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	258	ALA	0	-0.017	-0.002	19.198	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.932	-0.952	20.985	-0.228	-0.228	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)