FMO DATABASE

FMODB ID: 944L2

Calculation Name: 4NCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NCI

Chain ID: A

ChEMBL ID:

UniProt ID: P58301

Base Structure: X-ray

Registration Date: 2023-06-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4695791.014573
FMO2-HF: Nuclear repulsion	4572994.987399
FMO2-HF: Total energy	-122796.027174
FMO2-MP2: Total energy	-123161.069992

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:1:MET)

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

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.
-26.574	-19.64	26.855	-11.052	-22.736	-0.055

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.006

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	3	LEU	0	-0.020	-0.005	2.218	-0.120	1.345	2.922	-1.524	-2.864	0.004
4	A	4	GLU	-1	-0.821	-0.901	4.847	-0.970	-0.880	-0.001	-0.013	-0.076	0.000
5	A	5	ARG	1	0.878	0.916	8.264	0.837	0.837	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.020	0.004	8.355	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.011	-0.004	10.128	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.023	-0.015	12.911	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.932	0.973	15.308	0.197	0.197	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.018	-0.013	18.982	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.037	-0.019	14.668	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.782	0.863	16.353	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.022	0.010	20.488	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.007	0.029	16.271	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.028	0.008	19.753	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.933	-0.993	19.933	-0.221	-0.221	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.008	0.005	15.011	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.013	14.792	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.002	0.003	11.478	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.858	-0.916	11.496	-0.850	-0.850	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.038	-0.029	7.865	0.095	0.095	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.944	0.960	10.422	0.780	0.780	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.906	-0.939	9.227	-2.359	-2.359	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.042	0.039	10.670	0.253	0.253	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.019	-0.012	11.260	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.035	-0.042	10.857	0.177	0.177	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.007	0.012	13.015	0.030	0.030	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.024	-0.020	11.293	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.051	0.020	15.736	0.045	0.045	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.034	0.008	19.317	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.060	0.025	21.317	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.025	0.001	21.877	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.020	0.007	21.580	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.049	-0.012	20.382	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.068	0.066	18.527	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.900	0.959	15.144	0.223	0.223	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.075	0.034	13.766	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.009	0.001	13.620	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.040	0.029	11.039	0.016	0.016	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.056	0.026	9.225	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.828	-0.908	8.991	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.046	-0.024	10.536	0.046	0.046	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.019	0.008	4.865	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.030	0.015	6.373	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.058	-0.023	7.456	0.125	0.125	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.013	-0.014	8.284	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.015	0.005	2.153	0.378	-1.101	3.941	-0.474	-1.989	-0.004
48	A	48	TYR	0	-0.036	-0.047	4.336	0.177	0.378	-0.001	-0.010	-0.190	0.000
49	A	49	TRP	0	-0.048	0.017	8.715	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.074	-0.043	12.041	0.036	0.036	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.075	0.021	10.543	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.919	0.944	14.482	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.065	0.047	11.967	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.874	0.922	16.320	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.789	-0.887	18.282	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.027	0.042	14.856	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.931	0.965	18.387	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.928	0.969	20.804	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.902	-0.952	24.488	0.076	0.076	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.980	0.979	24.992	0.039	0.039	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.884	-0.952	22.515	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.003	0.010	17.069	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.071	-0.035	16.327	0.015	0.015	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.042	0.016	10.888	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.843	-0.901	11.925	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.026	0.014	4.387	-0.123	-0.031	-0.001	-0.008	-0.084	0.000
67	A	74	ILE	0	-0.018	-0.007	8.183	0.175	0.175	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.013	0.000	2.912	-1.669	-0.330	0.169	-0.374	-1.133	-0.002
69	A	76	GLU	-1	-0.880	-0.934	4.542	-1.524	-1.171	-0.001	-0.089	-0.264	0.000
70	A	77	LYS	1	0.938	0.957	2.276	-14.302	-12.334	4.735	-3.256	-3.446	-0.019
71	A	78	ASP	-1	-0.853	-0.925	3.567	2.758	2.982	0.014	0.003	-0.240	0.000
72	A	79	GLY	0	0.027	0.020	5.919	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.058	-0.028	7.018	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.889	0.949	6.935	0.864	0.864	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.005	-0.011	6.206	0.163	0.163	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.875	0.936	8.122	0.044	0.044	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.032	-0.009	6.595	0.162	0.162	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.046	-0.035	9.910	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.824	0.913	9.367	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.952	0.973	14.771	0.026	0.026	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.004	-0.001	14.958	0.022	0.022	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.015	0.007	20.216	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.827	0.901	21.001	0.014	0.014	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.026	-0.005	26.179	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.112	-0.061	29.049	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	SER	0	0.123	0.040	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	94	SER	0	-0.073	-0.006	26.211	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.030	0.039	25.089	0.011	0.011	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.857	-0.953	19.532	0.126	0.126	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.029	-0.009	19.091	0.008	0.008	0.000	0.000	0.000	0.000
91	A	98	HIS	0	0.012	0.004	14.883	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.021	-0.020	14.594	0.018	0.018	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.035	0.045	7.759	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.881	0.941	11.993	0.064	0.064	0.000	0.000	0.000	0.000
95	A	102	ARG	1	1.044	1.023	11.559	-0.245	-0.245	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.018	0.000	12.439	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.040	-0.026	14.321	0.028	0.028	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.041	0.017	17.153	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	ASN	0	0.004	-0.001	18.040	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.866	-0.914	19.408	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.010	-0.006	11.499	0.031	0.031	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.857	0.915	16.604	0.020	0.020	0.000	0.000	0.000	0.000
103	A	110	HIS	0	-0.015	-0.015	15.998	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.026	0.018	11.958	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.001	0.002	14.335	0.035	0.035	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.896	-0.949	16.787	0.192	0.192	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.042	-0.021	17.324	0.024	0.024	0.000	0.000	0.000	0.000
108	A	115	SER	0	0.035	0.018	17.310	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.016	0.000	15.537	0.047	0.047	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.999	0.990	15.238	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.036	0.032	16.399	0.060	0.060	0.000	0.000	0.000	0.000
112	A	119	ILE	0	0.006	-0.001	11.007	0.071	0.071	0.000	0.000	0.000	0.000
113	A	120	SER	0	0.001	0.015	11.504	0.114	0.114	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.016	-0.001	12.239	0.135	0.135	0.000	0.000	0.000	0.000
115	A	122	PHE	0	-0.012	-0.019	9.913	0.096	0.096	0.000	0.000	0.000	0.000
116	A	123	MET	0	0.013	-0.001	4.480	-0.017	0.070	-0.001	-0.003	-0.083	0.000
117	A	124	GLU	-1	-0.899	-0.953	8.765	1.631	1.631	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.857	0.938	11.263	-0.821	-0.821	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.057	-0.018	6.190	0.097	0.097	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.002	-0.019	2.402	0.248	-0.724	4.772	-0.825	-2.975	0.001
121	A	128	PRO	0	0.062	0.066	6.343	-0.288	-0.288	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.065	0.024	7.956	0.340	0.340	0.000	0.000	0.000	0.000
123	A	130	ASN	0	0.009	-0.002	8.905	0.104	0.104	0.000	0.000	0.000	0.000
124	A	131	ILE	0	0.041	0.030	6.634	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.044	0.012	2.368	-2.519	-1.395	1.856	-0.715	-2.265	-0.007
126	A	133	LEU	0	-0.070	-0.057	6.353	-0.482	-0.467	-0.001	-0.001	-0.014	0.000
127	A	134	ASN	0	-0.028	-0.005	9.259	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.008	0.018	8.083	-0.196	-0.196	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.031	0.018	2.962	-0.614	-0.265	1.812	-0.459	-1.702	-0.001
130	A	137	TYR	0	-0.062	-0.045	6.990	-0.593	-0.593	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.017	0.022	8.609	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.942	0.967	11.912	-0.521	-0.521	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.011	-0.022	13.914	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.019	0.013	17.417	0.032	0.032	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.035	-0.017	14.516	0.022	0.022	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.046	0.016	16.621	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.887	-0.939	20.236	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.003	0.001	22.013	0.002	0.002	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.062	-0.029	18.815	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.053	-0.039	23.310	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.971	-0.967	26.106	0.057	0.057	0.000	0.000	0.000	0.000
142	A	149	SER	0	0.002	-0.012	28.350	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.800	-0.913	28.455	0.071	0.071	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.906	-0.963	28.966	0.091	0.091	0.000	0.000	0.000	0.000
145	A	152	ALA	0	0.003	0.026	26.136	0.019	0.019	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.859	0.932	24.218	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.760	-0.868	24.125	0.210	0.210	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.914	0.963	22.780	-0.142	-0.142	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.025	0.017	19.308	0.034	0.034	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.030	-0.002	19.960	0.043	0.043	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.749	0.864	20.705	-0.186	-0.186	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.987	-1.004	18.791	0.293	0.293	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.005	0.008	14.717	0.067	0.067	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.010	-0.012	15.986	0.092	0.092	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.039	0.001	18.344	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.068	-0.041	20.247	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.771	-0.888	23.534	0.261	0.261	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.744	0.886	26.778	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	730	ILE	0	0.050	0.017	38.931	0.000	0.000	0.000	0.000	0.000	0.000
160	A	731	GLU	-1	-0.735	-0.876	39.684	0.120	0.120	0.000	0.000	0.000	0.000
161	A	732	LYS	1	0.965	0.995	37.418	-0.137	-0.137	0.000	0.000	0.000	0.000
162	A	733	VAL	0	0.030	0.008	34.610	0.006	0.006	0.000	0.000	0.000	0.000
163	A	734	LYS	1	0.878	0.934	34.658	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	735	LYS	1	0.980	0.990	34.847	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	736	TYR	0	-0.013	-0.005	29.382	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	737	LYS	1	0.878	0.924	30.242	-0.216	-0.216	0.000	0.000	0.000	0.000
167	A	738	ALA	0	-0.044	-0.019	30.036	0.010	0.010	0.000	0.000	0.000	0.000
168	A	739	LEU	0	0.031	0.016	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	740	ALA	0	0.003	0.010	26.781	0.004	0.004	0.000	0.000	0.000	0.000
170	A	741	ARG	1	0.901	0.938	26.229	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	742	GLU	-1	-0.943	-0.962	26.372	0.130	0.130	0.000	0.000	0.000	0.000
172	A	743	ALA	0	0.005	0.001	25.865	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	744	ALA	0	0.001	0.004	22.200	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	745	LEU	0	-0.003	-0.021	22.394	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	746	SER	0	0.023	0.024	24.257	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	747	LYS	1	0.995	1.003	18.597	-0.212	-0.212	0.000	0.000	0.000	0.000
177	A	748	ILE	0	-0.021	-0.015	18.328	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	749	GLY	0	0.027	0.009	20.687	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	750	GLU	-1	-0.928	-0.936	21.940	0.090	0.090	0.000	0.000	0.000	0.000
180	A	751	LEU	0	-0.017	-0.007	15.945	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	752	ALA	0	0.015	0.001	19.029	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	753	SER	0	-0.039	-0.036	20.306	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	754	GLU	-1	-0.912	-0.949	19.133	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	755	ILE	0	-0.001	0.002	15.139	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	756	PHE	0	-0.012	-0.014	18.929	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	757	ALA	0	-0.016	0.000	22.097	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	758	GLU	-1	-0.957	-0.981	17.456	-0.387	-0.387	0.000	0.000	0.000	0.000
188	A	759	PHE	0	-0.004	-0.016	16.624	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	760	THR	0	-0.121	-0.066	22.093	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	761	GLU	-1	-0.962	-0.986	24.879	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	762	GLY	0	0.032	0.025	26.328	0.006	0.006	0.000	0.000	0.000	0.000
192	A	763	LYS	1	0.805	0.921	27.891	0.089	0.089	0.000	0.000	0.000	0.000
193	A	764	TYR	0	-0.056	-0.041	27.709	0.012	0.012	0.000	0.000	0.000	0.000
194	A	765	SER	0	0.051	0.015	26.624	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	766	GLU	-1	-0.945	-0.976	26.635	0.026	0.026	0.000	0.000	0.000	0.000
196	A	767	VAL	0	-0.045	-0.027	23.985	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	768	VAL	0	-0.006	0.005	26.359	0.013	0.013	0.000	0.000	0.000	0.000
198	A	769	VAL	0	0.020	0.003	23.823	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	770	ARG	1	0.852	0.898	27.176	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	771	ALA	0	-0.020	-0.006	29.060	0.001	0.001	0.000	0.000	0.000	0.000
201	A	772	GLU	-1	-0.925	-0.959	30.755	0.073	0.073	0.000	0.000	0.000	0.000
202	A	773	GLU	-1	-0.858	-0.913	34.236	0.085	0.085	0.000	0.000	0.000	0.000
203	A	774	ASN	0	-0.058	-0.028	32.060	0.009	0.009	0.000	0.000	0.000	0.000
204	A	775	LYS	1	0.850	0.910	31.004	-0.084	-0.084	0.000	0.000	0.000	0.000
205	A	776	VAL	0	0.009	0.012	25.608	0.003	0.003	0.000	0.000	0.000	0.000
206	A	777	ARG	1	0.899	0.961	28.724	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	778	LEU	0	0.024	0.021	25.085	0.010	0.010	0.000	0.000	0.000	0.000
208	A	779	PHE	0	-0.085	-0.047	28.585	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	780	VAL	0	0.053	0.027	27.694	0.001	0.001	0.000	0.000	0.000	0.000
210	A	781	VAL	0	0.010	0.013	30.129	0.002	0.002	0.000	0.000	0.000	0.000
211	A	782	TRP	0	-0.034	-0.025	32.076	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	783	GLU	-1	-0.930	-0.973	34.743	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	784	GLY	0	0.019	0.021	35.899	0.004	0.004	0.000	0.000	0.000	0.000
214	A	785	LYS	1	0.938	0.967	36.666	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	786	GLU	-1	-0.770	-0.866	33.488	0.040	0.040	0.000	0.000	0.000	0.000
216	A	787	ARG	1	0.882	0.942	33.700	0.015	0.015	0.000	0.000	0.000	0.000
217	A	788	PRO	0	0.041	0.028	32.811	0.001	0.001	0.000	0.000	0.000	0.000
218	A	789	LEU	0	0.087	0.033	28.383	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	790	THR	0	-0.013	-0.014	31.195	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	791	PHE	0	-0.079	-0.045	34.382	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	792	LEU	0	0.033	0.046	28.650	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	793	SER	0	0.023	0.017	31.171	0.000	0.000	0.000	0.000	0.000	0.000
223	A	794	GLY	0	0.065	0.016	29.771	0.001	0.001	0.000	0.000	0.000	0.000
224	A	795	GLY	0	0.054	0.012	26.818	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	796	GLU	-1	-0.792	-0.907	25.729	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	797	ARG	1	0.884	0.946	25.990	0.039	0.039	0.000	0.000	0.000	0.000
227	A	798	ILE	0	0.065	0.024	21.951	0.010	0.010	0.000	0.000	0.000	0.000
228	A	799	ALA	0	-0.029	-0.011	21.706	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	800	LEU	0	0.022	0.010	21.249	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	801	GLY	0	0.021	0.004	21.489	0.017	0.017	0.000	0.000	0.000	0.000
231	A	802	LEU	0	0.004	0.006	15.262	0.026	0.026	0.000	0.000	0.000	0.000
232	A	803	ALA	0	0.012	0.004	16.899	0.003	0.003	0.000	0.000	0.000	0.000
233	A	804	PHE	0	-0.002	-0.007	17.821	0.029	0.029	0.000	0.000	0.000	0.000
234	A	805	GLU	-1	-0.823	-0.931	13.964	0.281	0.281	0.000	0.000	0.000	0.000
235	A	806	LEU	0	-0.007	-0.003	12.076	0.062	0.062	0.000	0.000	0.000	0.000
236	A	807	ALA	0	0.022	0.023	13.423	0.041	0.041	0.000	0.000	0.000	0.000
237	A	808	MET	0	-0.035	-0.016	15.247	0.072	0.072	0.000	0.000	0.000	0.000
238	A	809	SER	0	-0.026	-0.029	9.221	0.107	0.107	0.000	0.000	0.000	0.000
239	A	810	LEU	0	0.019	0.006	10.610	0.167	0.167	0.000	0.000	0.000	0.000
240	A	811	TYR	0	-0.061	-0.024	12.051	0.090	0.090	0.000	0.000	0.000	0.000
241	A	812	LEU	0	-0.089	-0.048	11.809	0.072	0.072	0.000	0.000	0.000	0.000
242	A	813	ALA	0	-0.036	-0.017	7.449	0.198	0.198	0.000	0.000	0.000	0.000
243	A	814	GLY	0	-0.044	-0.009	9.233	0.180	0.180	0.000	0.000	0.000	0.000
244	A	815	GLU	-1	-0.976	-1.003	4.801	1.489	1.585	-0.001	-0.003	-0.092	0.000
245	A	816	ILE	0	-0.003	-0.003	6.748	0.178	0.178	0.000	0.000	0.000	0.000
246	A	817	SER	0	0.008	0.014	2.127	-7.255	-6.544	4.268	-2.421	-2.558	-0.023
247	A	818	LEU	0	-0.008	-0.015	2.726	-1.772	-0.712	2.374	-0.870	-2.563	-0.004
248	A	819	LEU	0	0.006	0.006	4.621	1.300	1.511	-0.001	-0.010	-0.198	0.000
249	A	820	ILE	0	-0.030	-0.023	4.925	-0.220	-0.220	0.000	0.000	0.000	0.000
250	A	821	LEU	0	0.026	0.006	9.198	0.175	0.175	0.000	0.000	0.000	0.000
251	A	822	ASP	-1	-0.867	-0.944	12.610	-0.150	-0.150	0.000	0.000	0.000	0.000
252	A	823	GLU	-1	-0.868	-0.952	14.195	-0.131	-0.131	0.000	0.000	0.000	0.000
253	A	824	PRO	0	-0.035	-0.004	16.477	0.034	0.034	0.000	0.000	0.000	0.000
254	A	825	THR	0	-0.014	-0.001	18.793	0.002	0.002	0.000	0.000	0.000	0.000
255	A	826	PRO	0	0.018	0.011	22.235	0.010	0.010	0.000	0.000	0.000	0.000
256	A	827	TYR	0	-0.015	-0.031	24.569	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	828	LEU	0	-0.057	-0.011	27.056	0.007	0.007	0.000	0.000	0.000	0.000
258	A	829	ASP	-1	-0.763	-0.886	28.473	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	830	GLU	-1	-0.858	-0.932	28.791	-0.121	-0.121	0.000	0.000	0.000	0.000
260	A	831	GLU	-1	-0.869	-0.924	30.160	-0.111	-0.111	0.000	0.000	0.000	0.000
261	A	832	ARG	1	0.801	0.899	26.195	0.088	0.088	0.000	0.000	0.000	0.000
262	A	833	ARG	1	0.889	0.948	25.282	0.165	0.165	0.000	0.000	0.000	0.000
263	A	834	ARG	1	0.850	0.909	25.289	0.106	0.106	0.000	0.000	0.000	0.000
264	A	835	LYS	1	0.947	0.993	24.526	0.163	0.163	0.000	0.000	0.000	0.000
265	A	836	LEU	0	0.020	0.009	19.063	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	837	ILE	0	0.081	0.035	21.242	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	838	THR	0	-0.048	-0.020	22.193	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	839	ILE	0	-0.040	-0.026	18.195	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	840	MET	0	-0.036	-0.014	17.613	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	841	GLU	-1	-0.915	-0.973	17.763	-0.412	-0.412	0.000	0.000	0.000	0.000
271	A	842	ARG	1	0.873	0.938	19.632	0.225	0.225	0.000	0.000	0.000	0.000
272	A	843	TYR	0	-0.052	-0.020	17.266	0.008	0.008	0.000	0.000	0.000	0.000
273	A	844	LEU	0	0.012	0.003	13.410	-0.061	-0.061	0.000	0.000	0.000	0.000
274	A	845	LYS	1	0.929	0.983	12.799	0.419	0.419	0.000	0.000	0.000	0.000
275	A	846	LYS	1	0.877	0.955	13.388	0.430	0.430	0.000	0.000	0.000	0.000
276	A	847	ILE	0	-0.054	-0.003	7.827	-0.079	-0.079	0.000	0.000	0.000	0.000
277	A	848	PRO	0	-0.013	0.007	5.788	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	849	GLN	0	-0.015	-0.030	5.510	-0.753	-0.753	0.000	0.000	0.000	0.000
279	A	850	VAL	0	0.030	0.019	7.625	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	851	ILE	0	-0.040	-0.006	7.135	0.075	0.075	0.000	0.000	0.000	0.000
281	A	852	LEU	0	0.024	0.014	10.166	0.169	0.169	0.000	0.000	0.000	0.000
282	A	853	VAL	0	-0.017	-0.001	12.193	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	854	SER	0	0.073	0.039	14.915	0.052	0.052	0.000	0.000	0.000	0.000
284	A	855	HIS	0	-0.041	-0.017	18.677	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	856	ASP	-1	-0.811	-0.904	21.873	-0.198	-0.198	0.000	0.000	0.000	0.000
286	A	857	GLU	-1	-0.748	-0.863	22.556	-0.282	-0.282	0.000	0.000	0.000	0.000
287	A	858	GLU	-1	-0.887	-0.947	24.794	-0.201	-0.201	0.000	0.000	0.000	0.000
288	A	859	LEU	0	-0.013	-0.010	20.139	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	860	LYS	1	0.789	0.903	21.459	0.260	0.260	0.000	0.000	0.000	0.000
290	A	861	ASP	-1	-0.878	-0.932	21.649	-0.342	-0.342	0.000	0.000	0.000	0.000
291	A	862	ALA	0	-0.024	-0.003	21.162	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	863	ALA	0	-0.086	-0.046	17.223	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	864	ASP	-1	-0.833	-0.914	15.561	-0.805	-0.805	0.000	0.000	0.000	0.000
294	A	865	HIS	0	-0.049	-0.025	13.855	0.060	0.060	0.000	0.000	0.000	0.000
295	A	866	VAL	0	0.040	0.031	16.222	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	867	ILE	0	-0.062	-0.031	13.436	0.022	0.022	0.000	0.000	0.000	0.000
297	A	868	ARG	1	0.839	0.898	17.414	0.274	0.274	0.000	0.000	0.000	0.000
298	A	869	ILE	0	-0.005	-0.005	14.956	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	870	SER	0	-0.004	-0.008	19.579	0.021	0.021	0.000	0.000	0.000	0.000
300	A	871	LEU	0	-0.028	-0.016	22.806	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	872	GLU	-1	-0.893	-0.951	25.026	-0.162	-0.162	0.000	0.000	0.000	0.000
302	A	873	ASN	0	-0.003	-0.010	27.040	0.008	0.008	0.000	0.000	0.000	0.000
303	A	874	GLY	0	-0.018	0.001	28.032	0.004	0.004	0.000	0.000	0.000	0.000
304	A	875	SER	0	-0.055	-0.031	23.855	0.008	0.008	0.000	0.000	0.000	0.000
305	A	876	SER	0	-0.033	-0.063	19.557	0.003	0.003	0.000	0.000	0.000	0.000
306	A	877	LYS	1	0.916	0.981	21.383	0.208	0.208	0.000	0.000	0.000	0.000
307	A	878	VAL	0	0.007	-0.004	16.502	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	879	GLU	-1	-0.932	-0.972	19.562	-0.245	-0.245	0.000	0.000	0.000	0.000
309	A	880	VAL	0	-0.017	-0.011	18.139	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	881	VAL	0	-0.028	-0.012	20.335	0.040	0.040	0.000	0.000	0.000	0.000
311	A	882	SER	0	0.014	0.019	22.213	-0.010	-0.010	0.000	0.000	0.000	0.000

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