FMO DATABASE

FMODB ID: KG8Z3

Calculation Name: 1NKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NKV

Chain ID: A

ChEMBL ID:

UniProt ID: P39367

Base Structure: X-ray

Registration Date: 2023-09-23

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3052380.886109
FMO2-HF: Nuclear repulsion	2956684.649397
FMO2-HF: Total energy	-95696.236711
FMO2-MP2: Total energy	-95972.699797

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.49	1.34	1.841	-2.741	-4.928	0.003

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.011

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	ILE	0	0.052	0.020	2.192	-3.345	0.481	1.501	-2.175	-3.152	0.006
4	A	7	PHE	0	0.008	0.026	2.620	-1.040	0.179	0.324	-0.385	-1.158	-0.002
5	A	8	THR	0	0.021	-0.005	4.212	-0.072	0.130	0.001	-0.044	-0.158	0.000
6	A	9	ILE	0	-0.064	-0.017	6.844	0.375	0.375	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.005	-0.035	6.956	0.138	0.138	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.758	-0.840	8.421	-1.022	-1.022	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.042	-0.020	10.248	0.005	0.005	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.924	-0.969	12.309	-0.308	-0.308	0.000	0.000	0.000	0.000
11	A	14	HIS	0	-0.095	-0.029	12.580	0.031	0.031	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.888	0.966	14.880	0.271	0.271	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.001	-0.006	16.147	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	17	HIS	1	0.837	0.912	10.221	0.854	0.854	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.038	0.003	11.975	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.027	0.019	13.939	0.030	0.030	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.042	0.005	16.749	0.046	0.046	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.050	0.016	18.991	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.865	-0.940	21.547	-0.253	-0.253	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.884	-0.961	23.764	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.893	0.963	22.869	0.203	0.203	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.092	0.037	17.741	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.004	0.014	23.891	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.097	-0.062	27.270	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.003	0.015	22.318	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.066	0.024	26.483	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.956	0.980	27.909	0.134	0.134	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.121	-0.047	28.858	0.011	0.011	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.034	0.011	26.513	0.007	0.007	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.839	0.936	30.545	0.095	0.095	0.000	0.000	0.000	0.000
31	A	34	MET	0	0.045	0.043	27.755	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.933	0.963	33.106	0.073	0.073	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.016	0.015	34.357	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.028	0.002	33.736	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.054	-0.025	29.680	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.902	0.963	29.042	0.077	0.077	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.001	-0.025	23.311	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.015	-0.007	21.186	0.005	0.005	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.877	-0.944	18.080	-0.310	-0.310	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.021	-0.022	15.709	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.031	0.004	12.571	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	45	SER	0	0.013	0.006	13.244	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.048	0.031	12.561	0.013	0.013	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.070	-0.047	13.542	0.006	0.006	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.005	-0.020	16.336	0.050	0.050	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.762	-0.870	18.621	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	50	MET	0	0.004	0.027	19.738	0.029	0.029	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.005	-0.002	21.147	0.025	0.025	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.042	-0.011	22.164	0.024	0.024	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.010	-0.003	23.933	0.024	0.024	0.000	0.000	0.000	0.000
51	A	54	TRP	0	0.058	0.016	23.788	0.018	0.018	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.005	0.011	27.201	0.015	0.015	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.834	0.892	28.288	0.171	0.171	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.849	-0.892	29.900	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.071	-0.049	29.627	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.014	-0.003	32.464	0.007	0.007	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.047	-0.007	26.531	0.007	0.007	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.022	-0.006	29.085	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.033	0.016	25.413	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.063	-0.029	22.617	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.046	0.018	19.104	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.029	-0.002	15.437	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.796	-0.906	10.856	-0.818	-0.818	0.000	0.000	0.000	0.000
64	A	67	MET	0	0.088	0.050	8.889	0.039	0.039	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.038	0.004	8.832	0.074	0.074	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.022	0.007	10.285	0.065	0.065	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.036	0.011	12.043	0.060	0.060	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.014	0.002	8.997	0.054	0.054	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.054	0.032	13.923	0.083	0.083	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.041	-0.027	16.081	0.052	0.052	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.047	-0.063	14.899	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.042	0.044	17.849	0.024	0.024	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.896	0.951	19.538	0.208	0.208	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.922	0.980	18.844	0.292	0.292	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.853	0.938	21.534	0.252	0.252	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.037	-0.008	23.397	0.015	0.015	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.955	-0.975	25.535	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.924	-0.949	25.184	-0.192	-0.192	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.101	-0.058	26.128	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.004	0.010	29.401	0.008	0.008	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.031	-0.021	27.975	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.040	-0.034	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.961	-0.967	28.308	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.838	0.930	29.976	0.115	0.115	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.025	-0.008	24.358	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	HIS	0	0.008	0.003	23.926	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.015	0.026	19.059	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.061	-0.031	18.510	0.018	0.018	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.023	-0.015	11.995	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.053	-0.022	14.805	0.062	0.062	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.744	-0.921	12.265	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.051	-0.037	13.242	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.015	0.006	12.543	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.023	0.013	14.320	0.017	0.017	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.068	-0.019	17.938	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.059	0.019	19.552	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.037	-0.009	23.110	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.005	-0.004	25.367	0.012	0.012	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-1.016	-1.004	28.615	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.966	0.975	28.661	0.039	0.039	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.066	-0.043	26.587	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.858	-0.938	28.705	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.009	0.003	24.817	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.008	0.018	22.922	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.001	-0.022	20.319	0.004	0.004	0.000	0.000	0.000	0.000
106	A	109	CYS	0	0.026	0.055	14.440	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.005	-0.008	16.087	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.016	0.015	12.591	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.030	-0.002	9.770	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.047	-0.051	10.797	0.085	0.085	0.000	0.000	0.000	0.000
111	A	114	TRP	0	-0.061	-0.022	3.386	-0.625	-0.172	0.016	-0.121	-0.347	-0.001
112	A	115	ILE	0	-0.061	-0.012	9.583	0.101	0.101	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.017	0.006	10.734	0.088	0.088	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.019	-0.007	12.462	0.058	0.058	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.012	-0.009	12.552	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.068	0.066	14.196	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.018	0.014	16.937	0.007	0.007	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.028	0.023	17.429	0.012	0.012	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.015	-0.022	15.996	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.917	-0.966	17.744	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.880	-0.940	21.076	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.028	-0.005	16.570	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.018	0.016	18.438	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.042	0.030	21.979	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.094	-0.046	23.136	0.013	0.013	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.114	-0.061	24.043	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.013	0.023	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.832	0.912	27.877	0.080	0.080	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.025	0.012	31.295	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.010	0.002	32.920	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.005	0.007	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.014	-0.003	26.707	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	MET	0	-0.010	0.003	22.724	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.020	-0.010	21.267	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.050	0.019	17.985	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.033	-0.012	16.788	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.819	-0.924	14.783	-0.307	-0.307	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.081	-0.045	12.880	0.018	0.018	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.001	0.013	16.090	0.032	0.032	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.015	-0.044	15.630	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.809	0.916	20.271	0.163	0.163	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.051	-0.035	21.839	0.013	0.013	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.018	0.000	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.002	0.014	19.407	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.017	-0.002	22.498	0.006	0.006	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.008	-0.008	23.130	0.006	0.006	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.705	-0.845	19.302	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.902	-0.935	18.309	0.008	0.008	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.027	-0.015	18.151	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.024	0.006	17.080	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.012	0.008	14.448	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.106	-0.035	13.855	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.120	-0.060	14.310	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	157	GLY	0	-0.041	-0.023	10.248	-0.054	-0.054	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.019	0.016	9.249	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.035	-0.018	11.230	0.063	0.063	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.041	-0.039	13.298	0.022	0.022	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.055	-0.051	16.349	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.048	-0.020	18.567	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.815	-0.904	12.974	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	164	PHE	0	0.019	0.006	11.685	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.069	0.041	17.459	0.023	0.023	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.009	0.028	20.772	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.057	0.023	23.503	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.014	-0.024	24.913	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.018	-0.007	25.360	0.007	0.007	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.014	0.003	20.027	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.023	-0.015	23.460	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	GLY	0	-0.001	-0.005	26.357	0.005	0.005	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.036	0.032	23.591	0.007	0.007	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.011	-0.019	20.623	0.004	0.004	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.868	-0.916	25.734	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.935	-0.952	27.602	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.070	-0.035	23.345	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.075	-0.038	27.987	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.045	-0.030	26.429	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.857	-0.910	29.613	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.010	-0.014	27.512	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.043	-0.022	29.287	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.870	-0.942	28.538	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.035	-0.017	25.373	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.024	0.003	24.220	0.004	0.004	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.007	-0.004	22.870	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.044	-0.044	20.068	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.857	-0.945	21.995	-0.182	-0.182	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.020	-0.020	21.274	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.880	-0.914	21.051	-0.206	-0.206	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.006	-0.015	20.580	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.010	-0.007	13.151	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.814	-0.866	16.852	-0.244	-0.244	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.854	0.928	17.859	0.220	0.220	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.074	-0.073	9.170	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.820	-0.943	12.006	-0.593	-0.593	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.038	-0.028	14.086	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.015	0.009	14.869	0.012	0.012	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.927	0.976	8.272	0.826	0.826	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.017	0.001	12.460	0.045	0.045	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.038	-0.014	14.834	0.041	0.041	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.020	0.008	12.807	0.056	0.056	0.000	0.000	0.000	0.000
200	A	203	MET	0	0.013	0.021	9.449	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.929	0.976	12.613	0.167	0.167	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.897	0.935	16.084	0.217	0.217	0.000	0.000	0.000	0.000
203	A	206	TRP	0	0.067	0.035	11.572	0.010	0.010	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.009	-0.013	12.870	0.027	0.027	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-1.021	-1.007	15.536	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.046	-0.012	17.644	0.013	0.013	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.043	-0.027	14.954	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.035	-0.011	15.751	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.904	-0.955	17.605	0.010	0.010	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.874	-0.931	12.078	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.848	-0.931	11.837	0.178	0.178	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.105	-0.050	4.260	-0.153	-0.023	-0.001	-0.016	-0.113	0.000
213	A	216	ALA	0	0.018	0.005	9.483	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.016	-0.008	12.117	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.821	-0.922	7.056	0.383	0.383	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.011	0.008	8.347	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.867	0.929	9.367	0.044	0.044	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.028	-0.016	10.520	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.803	-0.898	7.132	-0.323	-0.323	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.002	-0.013	10.092	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.076	-0.023	13.096	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.002	0.004	11.579	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.012	0.019	11.587	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	227	PRO	0	0.003	-0.008	13.200	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.964	0.976	16.684	0.073	0.073	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.861	0.910	9.265	0.287	0.287	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.010	-0.055	14.541	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.015	-0.012	15.936	0.012	0.012	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.079	-0.028	18.926	0.019	0.019	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.007	-0.004	16.741	0.019	0.019	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.077	0.016	14.496	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.848	0.949	16.602	0.174	0.174	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.876	-0.954	19.193	-0.123	-0.123	0.000	0.000	0.000	0.000
234	A	237	CYS	0	-0.015	-0.005	18.687	0.010	0.010	0.000	0.000	0.000	0.000
235	A	238	PHE	0	-0.012	0.016	13.279	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	GLY	0	-0.010	0.003	18.101	0.008	0.008	0.000	0.000	0.000	0.000
237	A	240	TRP	0	0.035	-0.006	13.947	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.005	0.011	18.530	0.025	0.025	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.003	0.023	19.266	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	243	PHE	0	-0.019	-0.017	20.887	0.019	0.019	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.018	-0.008	23.605	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.011	-0.008	23.246	0.010	0.010	0.000	0.000	0.000	0.000
243	A	246	ILE	0	0.003	-0.005	27.078	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.006	0.019	29.938	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	ARG	1	0.767	0.877	31.158	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)