FMO DATABASE

FMODB ID: 1662Z

Calculation Name: 3HHP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHP

Chain ID: C

ChEMBL ID:

UniProt ID: P61889

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4190773.703719
FMO2-HF: Nuclear repulsion	4078127.877256
FMO2-HF: Total energy	-112645.826464
FMO2-MP2: Total energy	-112977.680414

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-17.354	-4.789	13.162	-8.619	-17.104	-0.047

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.008

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	C	3	VAL	0	0.011	0.000	3.159	-0.730	1.498	0.075	-0.919	-1.384	-0.001
4	C	4	ALA	0	0.014	0.015	5.342	0.292	0.332	-0.001	-0.003	-0.036	0.000
5	C	5	VAL	0	-0.021	-0.010	8.860	0.227	0.227	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.003	-0.014	11.516	0.030	0.030	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.009	-0.011	14.789	0.066	0.066	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.030	-0.025	14.823	0.034	0.034	0.000	0.000	0.000	0.000
9	C	9	ALA	0	-0.019	0.008	16.622	0.009	0.009	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.029	0.022	19.980	0.036	0.036	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.016	0.002	20.270	-0.015	-0.015	0.000	0.000	0.000	0.000
12	C	12	ILE	0	0.001	-0.009	16.723	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	13	GLY	0	0.023	0.024	15.793	-0.012	-0.012	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.006	-0.010	15.596	-0.058	-0.058	0.000	0.000	0.000	0.000
15	C	15	ALA	0	-0.004	0.008	17.016	-0.018	-0.018	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.030	-0.019	10.994	0.005	0.005	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.015	0.004	12.223	-0.057	-0.057	0.000	0.000	0.000	0.000
18	C	18	LEU	0	0.043	0.027	12.590	-0.075	-0.075	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.026	-0.009	13.660	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.021	-0.001	7.541	0.022	0.022	0.000	0.000	0.000	0.000
21	C	21	LYS	1	0.804	0.907	9.037	0.620	0.620	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.051	-0.037	11.018	0.004	0.004	0.000	0.000	0.000	0.000
23	C	23	GLN	0	-0.024	-0.009	10.821	0.144	0.144	0.000	0.000	0.000	0.000
24	C	24	LEU	0	-0.014	0.015	3.995	0.043	0.202	-0.001	-0.018	-0.141	0.000
25	C	25	PRO	0	0.025	0.022	4.460	-0.215	-0.063	-0.001	-0.009	-0.142	0.000
26	C	26	SER	0	-0.001	-0.011	6.191	-0.638	-0.638	0.000	0.000	0.000	0.000
27	C	27	GLY	0	-0.033	-0.017	5.619	0.261	0.261	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.031	-0.002	2.416	-1.520	-0.257	0.284	-0.632	-0.914	0.000
29	C	29	GLU	-1	-0.977	-0.995	3.498	0.372	1.025	0.001	-0.131	-0.521	0.000
30	C	30	LEU	0	-0.003	0.000	5.209	-0.744	-0.744	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.079	-0.051	7.769	0.357	0.357	0.000	0.000	0.000	0.000
32	C	32	LEU	0	-0.001	-0.006	10.681	0.057	0.057	0.000	0.000	0.000	0.000
33	C	33	TYR	0	0.016	-0.025	13.662	0.028	0.028	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.806	-0.926	16.145	-0.282	-0.282	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.068	0.056	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.061	-0.035	22.842	0.018	0.018	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.051	0.013	23.146	-0.027	-0.027	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.003	0.009	22.460	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	39	THR	0	0.015	-0.002	17.726	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.020	-0.008	18.836	-0.043	-0.043	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.022	0.013	19.386	-0.024	-0.024	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.045	0.030	17.245	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ALA	0	-0.010	-0.002	15.240	-0.024	-0.024	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.029	-0.015	16.529	-0.018	-0.018	0.000	0.000	0.000	0.000
45	C	45	ASP	-1	-0.913	-0.928	19.103	-0.306	-0.306	0.000	0.000	0.000	0.000
46	C	46	LEU	0	0.051	0.000	14.173	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.120	-0.075	15.037	-0.015	-0.015	0.000	0.000	0.000	0.000
48	C	48	HIS	0	-0.043	-0.020	16.079	0.033	0.033	0.000	0.000	0.000	0.000
49	C	49	ILE	0	0.021	0.027	15.584	0.049	0.049	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.037	-0.016	15.519	-0.072	-0.072	0.000	0.000	0.000	0.000
51	C	51	THR	0	0.018	-0.001	11.894	0.030	0.030	0.000	0.000	0.000	0.000
52	C	52	ALA	0	-0.020	-0.009	9.706	-0.050	-0.050	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.043	0.039	6.875	-0.172	-0.172	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.939	0.982	7.646	1.285	1.285	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.031	0.016	8.860	-0.329	-0.329	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.898	0.953	11.592	0.853	0.853	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.042	0.020	13.446	-0.100	-0.100	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.022	-0.013	13.590	0.050	0.050	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.039	0.006	18.228	0.011	0.011	0.000	0.000	0.000	0.000
60	C	60	GLY	0	-0.001	0.008	21.151	-0.009	-0.009	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.925	-0.970	22.259	-0.218	-0.218	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.871	-0.905	19.764	-0.363	-0.363	0.000	0.000	0.000	0.000
63	C	63	ALA	0	-0.004	-0.014	15.560	-0.027	-0.027	0.000	0.000	0.000	0.000
64	C	64	THR	0	0.000	-0.025	15.052	-0.097	-0.097	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.032	-0.017	14.340	-0.084	-0.084	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.036	-0.018	12.466	-0.110	-0.110	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.000	-0.014	10.466	-0.281	-0.281	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.919	-0.944	10.248	-0.682	-0.682	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.033	0.013	8.253	-0.137	-0.137	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.065	-0.027	5.885	-0.548	-0.548	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.797	-0.894	1.984	-11.058	-7.436	5.857	-4.187	-5.293	-0.043
72	C	72	VAL	0	-0.029	-0.018	3.249	1.034	1.760	0.054	-0.117	-0.662	0.000
73	C	73	VAL	0	0.030	0.019	5.499	-0.547	-0.547	0.000	0.000	0.000	0.000
74	C	74	LEU	0	-0.011	0.001	8.182	0.271	0.271	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.005	-0.001	10.768	-0.085	-0.085	0.000	0.000	0.000	0.000
76	C	76	SER	0	-0.029	-0.022	14.453	0.069	0.069	0.000	0.000	0.000	0.000
77	C	77	ALA	0	0.010	0.014	16.873	0.023	0.023	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.061	0.043	19.433	0.026	0.026	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.078	-0.044	23.123	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.058	0.024	26.223	0.010	0.010	0.000	0.000	0.000	0.000
81	C	81	ARG	1	0.926	0.940	28.458	0.059	0.059	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.965	0.991	28.494	0.142	0.142	0.000	0.000	0.000	0.000
83	C	83	PRO	0	0.030	-0.006	33.752	0.005	0.005	0.000	0.000	0.000	0.000
84	C	84	GLY	0	0.002	0.010	37.119	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	85	MET	0	-0.018	0.024	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	86	ASP	-1	-0.788	-0.883	36.456	-0.050	-0.050	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.909	0.918	33.494	0.031	0.031	0.000	0.000	0.000	0.000
88	C	88	SER	0	-0.017	-0.019	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.772	-0.863	33.338	-0.069	-0.069	0.000	0.000	0.000	0.000
90	C	90	LEU	0	-0.069	-0.045	28.770	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	91	PHE	0	-0.015	-0.002	27.533	-0.010	-0.010	0.000	0.000	0.000	0.000
92	C	92	ASN	0	0.032	0.006	28.433	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.007	0.017	27.589	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.018	0.000	24.488	-0.026	-0.026	0.000	0.000	0.000	0.000
95	C	95	ALA	0	0.027	0.022	23.972	-0.012	-0.012	0.000	0.000	0.000	0.000
96	C	96	GLY	0	-0.004	-0.013	24.740	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.019	-0.004	21.147	-0.015	-0.015	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.021	0.014	19.271	-0.026	-0.026	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.880	0.935	20.128	0.102	0.102	0.000	0.000	0.000	0.000
100	C	100	ASN	0	-0.013	0.005	21.559	-0.024	-0.024	0.000	0.000	0.000	0.000
101	C	101	LEU	0	0.021	-0.006	16.975	-0.020	-0.020	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.014	0.003	16.387	-0.041	-0.041	0.000	0.000	0.000	0.000
103	C	103	GLN	0	0.035	0.038	17.429	0.018	0.018	0.000	0.000	0.000	0.000
104	C	104	GLN	0	-0.015	-0.011	17.239	-0.036	-0.036	0.000	0.000	0.000	0.000
105	C	105	VAL	0	0.033	0.015	12.261	-0.034	-0.034	0.000	0.000	0.000	0.000
106	C	106	ALA	0	-0.027	-0.021	14.244	-0.019	-0.019	0.000	0.000	0.000	0.000
107	C	107	LYS	1	0.916	0.966	16.563	0.271	0.271	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.002	0.009	12.870	0.040	0.040	0.000	0.000	0.000	0.000
109	C	109	CYS	0	-0.057	-0.008	9.389	-0.066	-0.066	0.000	0.000	0.000	0.000
110	C	110	PRO	0	0.038	0.027	11.045	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.903	0.948	9.269	0.237	0.237	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.071	0.053	7.016	0.067	0.067	0.000	0.000	0.000	0.000
113	C	113	CYS	0	-0.035	0.002	7.074	0.305	0.305	0.000	0.000	0.000	0.000
114	C	114	ILE	0	0.013	-0.003	8.384	-0.243	-0.243	0.000	0.000	0.000	0.000
115	C	115	GLY	0	0.014	0.002	10.880	0.128	0.128	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.057	-0.036	12.090	-0.108	-0.108	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.024	-0.005	12.951	0.043	0.043	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.021	-0.014	16.922	0.010	0.010	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.007	0.009	19.927	0.035	0.035	0.000	0.000	0.000	0.000
120	C	120	PRO	0	0.010	0.006	23.094	-0.014	-0.014	0.000	0.000	0.000	0.000
121	C	121	VAL	0	0.072	0.019	19.456	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	ASN	0	0.000	0.005	21.981	0.013	0.013	0.000	0.000	0.000	0.000
123	C	123	THR	0	0.003	-0.002	24.491	0.004	0.004	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.043	-0.044	21.102	0.003	0.003	0.000	0.000	0.000	0.000
125	C	125	VAL	0	0.034	0.027	17.973	-0.015	-0.015	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.023	0.027	20.381	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	ILE	0	-0.026	0.007	22.316	-0.007	-0.007	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.000	-0.002	17.738	-0.011	-0.011	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.016	-0.004	19.741	-0.010	-0.010	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.827	-0.902	20.724	-0.025	-0.025	0.000	0.000	0.000	0.000
131	C	131	VAL	0	-0.052	-0.039	20.004	-0.006	-0.006	0.000	0.000	0.000	0.000
132	C	132	LEU	0	-0.014	-0.014	15.989	-0.007	-0.007	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.897	0.962	19.688	-0.019	-0.019	0.000	0.000	0.000	0.000
134	C	134	LYS	1	0.865	0.934	22.345	0.063	0.063	0.000	0.000	0.000	0.000
135	C	135	ALA	0	-0.069	-0.016	20.190	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.001	-0.002	21.312	-0.008	-0.008	0.000	0.000	0.000	0.000
137	C	137	VAL	0	-0.031	-0.018	16.039	0.004	0.004	0.000	0.000	0.000	0.000
138	C	138	TYR	0	-0.083	-0.068	16.086	0.009	0.009	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.806	-0.900	13.352	0.202	0.202	0.000	0.000	0.000	0.000
140	C	140	LYS	1	0.941	0.968	15.141	-0.127	-0.127	0.000	0.000	0.000	0.000
141	C	141	ASN	0	0.009	0.025	13.507	0.011	0.011	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.924	0.977	8.903	0.040	0.040	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.036	0.001	12.070	-0.054	-0.054	0.000	0.000	0.000	0.000
144	C	144	PHE	0	0.005	0.005	10.714	0.047	0.047	0.000	0.000	0.000	0.000
145	C	145	GLY	0	-0.001	-0.024	14.756	-0.065	-0.065	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.013	-0.016	13.158	0.040	0.040	0.000	0.000	0.000	0.000
147	C	147	THR	0	0.014	0.002	15.926	-0.029	-0.029	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.076	0.037	15.591	-0.019	-0.019	0.000	0.000	0.000	0.000
149	C	149	LEU	0	-0.048	-0.039	17.957	-0.007	-0.007	0.000	0.000	0.000	0.000
150	C	150	ASP	-1	-0.785	-0.884	20.536	0.049	0.049	0.000	0.000	0.000	0.000
151	C	151	ILE	0	0.018	0.041	19.834	-0.008	-0.008	0.000	0.000	0.000	0.000
152	C	152	ILE	0	0.007	-0.007	19.017	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	153	ARG	1	0.907	0.959	22.045	-0.022	-0.022	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.042	0.011	25.181	-0.009	-0.009	0.000	0.000	0.000	0.000
155	C	155	ASN	0	0.005	0.002	22.164	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	156	THR	0	-0.004	-0.003	25.349	-0.008	-0.008	0.000	0.000	0.000	0.000
157	C	157	PHE	0	-0.053	-0.037	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	158	VAL	0	0.034	0.026	29.627	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.031	-0.010	29.089	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	160	GLU	-1	-0.924	-0.962	31.122	0.026	0.026	0.000	0.000	0.000	0.000
161	C	161	LEU	0	-0.057	-0.015	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.865	0.930	34.288	-0.059	-0.059	0.000	0.000	0.000	0.000
163	C	163	GLY	0	-0.009	0.022	35.447	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	LYS	1	0.872	0.935	31.302	-0.074	-0.074	0.000	0.000	0.000	0.000
165	C	165	GLN	0	0.041	0.004	28.905	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	PRO	0	0.046	0.007	26.530	0.010	0.010	0.000	0.000	0.000	0.000
167	C	167	GLY	0	-0.056	-0.034	23.656	0.006	0.006	0.000	0.000	0.000	0.000
168	C	168	GLU	-1	-0.920	-0.947	23.501	0.171	0.171	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.090	-0.029	26.015	0.005	0.005	0.000	0.000	0.000	0.000
170	C	170	GLU	-1	-0.758	-0.857	20.242	0.242	0.242	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.064	-0.031	24.259	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	172	PRO	0	0.023	0.020	23.399	0.010	0.010	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.018	-0.008	23.189	-0.022	-0.022	0.000	0.000	0.000	0.000
174	C	174	ILE	0	-0.025	-0.012	23.069	0.020	0.020	0.000	0.000	0.000	0.000
175	C	175	GLY	0	0.012	0.006	25.135	-0.016	-0.016	0.000	0.000	0.000	0.000
176	C	176	GLY	0	0.015	-0.009	24.505	0.006	0.006	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.772	0.867	21.101	-0.030	-0.030	0.000	0.000	0.000	0.000
178	C	178	SER	0	-0.019	-0.022	24.463	-0.014	-0.014	0.000	0.000	0.000	0.000
179	C	179	GLY	0	0.061	0.050	27.892	0.004	0.004	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.055	0.017	30.737	0.005	0.005	0.000	0.000	0.000	0.000
181	C	181	THR	0	0.000	-0.035	28.267	0.006	0.006	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.054	0.017	26.040	0.009	0.009	0.000	0.000	0.000	0.000
183	C	183	LEU	0	0.029	0.007	27.525	-0.007	-0.007	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.002	0.007	27.501	0.014	0.014	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.000	-0.015	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
186	C	186	LEU	0	0.022	0.006	29.666	0.008	0.008	0.000	0.000	0.000	0.000
187	C	187	SER	0	-0.095	-0.077	31.670	0.003	0.003	0.000	0.000	0.000	0.000
188	C	188	GLN	0	-0.061	-0.055	28.099	0.014	0.014	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.022	0.007	28.556	0.012	0.012	0.000	0.000	0.000	0.000
190	C	190	PRO	0	0.020	0.015	28.583	-0.011	-0.011	0.000	0.000	0.000	0.000
191	C	191	GLY	0	-0.009	-0.013	31.649	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	192	VAL	0	-0.058	-0.025	32.781	-0.009	-0.009	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.003	0.007	35.502	0.002	0.002	0.000	0.000	0.000	0.000
194	C	194	PHE	0	-0.013	-0.023	32.847	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	195	THR	0	-0.005	-0.001	38.587	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	GLU	-1	-0.816	-0.924	40.155	0.050	0.050	0.000	0.000	0.000	0.000
197	C	197	GLN	0	-0.048	-0.023	40.748	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.810	-0.908	38.123	0.049	0.049	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.022	0.010	35.689	0.001	0.001	0.000	0.000	0.000	0.000
200	C	200	ALA	0	-0.012	0.016	36.118	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	ASP	-1	-0.860	-0.936	37.442	0.027	0.027	0.000	0.000	0.000	0.000
202	C	202	LEU	0	-0.047	-0.030	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	203	THR	0	0.000	-0.014	32.497	0.003	0.003	0.000	0.000	0.000	0.000
204	C	204	LYS	1	0.970	0.998	32.769	-0.016	-0.016	0.000	0.000	0.000	0.000
205	C	205	ARG	1	0.848	0.911	31.950	-0.023	-0.023	0.000	0.000	0.000	0.000
206	C	206	ILE	0	-0.010	-0.018	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
207	C	207	GLN	0	-0.069	-0.039	28.990	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.106	-0.060	30.853	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	209	ALA	0	0.080	0.054	28.102	-0.007	-0.007	0.000	0.000	0.000	0.000
210	C	210	GLY	0	-0.073	-0.049	27.795	-0.007	-0.007	0.000	0.000	0.000	0.000
211	C	211	THR	0	0.009	-0.007	28.510	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.776	-0.855	31.455	0.001	0.001	0.000	0.000	0.000	0.000
213	C	213	VAL	0	-0.050	-0.020	27.418	-0.005	-0.005	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.045	-0.033	29.954	-0.007	-0.007	0.000	0.000	0.000	0.000
215	C	215	GLU	-1	-0.972	-0.991	31.966	-0.022	-0.022	0.000	0.000	0.000	0.000
216	C	216	ALA	0	0.006	0.008	32.915	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	217	LYS	1	0.824	0.912	26.605	0.083	0.083	0.000	0.000	0.000	0.000
218	C	218	ALA	0	0.013	0.026	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
219	C	219	GLY	0	-0.011	-0.004	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	220	GLY	0	0.024	0.018	32.750	-0.005	-0.005	0.000	0.000	0.000	0.000
221	C	221	GLY	0	-0.062	-0.034	29.109	-0.010	-0.010	0.000	0.000	0.000	0.000
222	C	222	SER	0	0.056	0.023	26.156	0.006	0.006	0.000	0.000	0.000	0.000
223	C	223	ALA	0	0.006	0.002	24.289	-0.008	-0.008	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.021	0.007	21.955	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	LEU	0	0.045	0.018	20.385	-0.010	-0.010	0.000	0.000	0.000	0.000
226	C	226	SER	0	0.044	0.024	19.883	-0.005	-0.005	0.000	0.000	0.000	0.000
227	C	227	MET	0	0.042	0.030	16.824	0.022	0.022	0.000	0.000	0.000	0.000
228	C	228	GLY	0	0.034	0.011	16.259	0.003	0.003	0.000	0.000	0.000	0.000
229	C	229	GLN	0	0.028	0.010	15.086	-0.034	-0.034	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.018	-0.016	15.396	0.037	0.037	0.000	0.000	0.000	0.000
231	C	231	ALA	0	0.002	-0.009	12.974	0.056	0.056	0.000	0.000	0.000	0.000
232	C	232	ALA	0	0.019	0.011	10.948	0.027	0.027	0.000	0.000	0.000	0.000
233	C	233	ARG	1	0.762	0.861	10.611	-0.213	-0.213	0.000	0.000	0.000	0.000
234	C	234	PHE	0	0.016	0.016	10.740	0.128	0.128	0.000	0.000	0.000	0.000
235	C	235	GLY	0	0.013	-0.006	7.775	0.219	0.219	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.009	-0.013	6.289	0.380	0.380	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.064	-0.052	7.604	0.483	0.483	0.000	0.000	0.000	0.000
238	C	238	LEU	0	0.012	0.005	5.978	0.255	0.255	0.000	0.000	0.000	0.000
239	C	239	VAL	0	0.000	-0.010	2.135	-0.963	-0.018	2.753	-0.750	-2.948	0.000
240	C	240	ARG	1	0.887	0.932	4.283	0.578	1.277	0.042	-0.204	-0.536	-0.002
241	C	241	ALA	0	0.018	0.011	7.062	-0.078	-0.078	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.037	-0.021	2.790	-1.056	-1.182	3.308	-0.739	-2.442	0.000
243	C	243	GLN	0	-0.057	-0.030	2.566	-4.450	-2.268	0.792	-0.897	-2.077	-0.001
244	C	244	GLY	0	-0.051	-0.027	4.884	-0.838	-0.816	-0.001	-0.013	-0.008	0.000
245	C	245	GLU	-1	-0.864	-0.900	8.113	0.627	0.627	0.000	0.000	0.000	0.000
246	C	246	GLN	0	-0.053	-0.035	10.659	-0.048	-0.048	0.000	0.000	0.000	0.000
247	C	247	GLY	0	0.012	-0.003	13.650	-0.019	-0.019	0.000	0.000	0.000	0.000
248	C	248	VAL	0	-0.013	0.004	10.588	-0.095	-0.095	0.000	0.000	0.000	0.000
249	C	249	VAL	0	-0.031	-0.024	13.626	0.007	0.007	0.000	0.000	0.000	0.000
250	C	250	GLU	-1	-0.789	-0.863	12.874	0.422	0.422	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.052	-0.005	15.993	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	252	ALA	0	-0.022	0.001	15.375	0.008	0.008	0.000	0.000	0.000	0.000
253	C	253	TYR	0	-0.015	-0.006	17.473	-0.003	-0.003	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.044	0.020	16.502	-0.005	-0.005	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.842	-0.898	19.267	0.047	0.047	0.000	0.000	0.000	0.000
256	C	256	GLY	0	-0.005	-0.015	20.779	0.027	0.027	0.000	0.000	0.000	0.000
257	C	257	ASP	-1	-0.897	-0.958	22.820	0.123	0.123	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.030	-0.009	25.886	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	259	GLN	0	-0.036	-0.007	28.245	-0.017	-0.017	0.000	0.000	0.000	0.000
260	C	260	TYR	0	0.001	0.013	28.794	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	261	ALA	0	0.032	-0.010	28.117	-0.012	-0.012	0.000	0.000	0.000	0.000
262	C	262	ARG	1	0.778	0.853	26.581	-0.021	-0.021	0.000	0.000	0.000	0.000
263	C	263	PHE	0	-0.006	0.005	20.986	0.009	0.009	0.000	0.000	0.000	0.000
264	C	264	PHE	0	0.045	0.000	22.880	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	265	SER	0	-0.001	-0.005	20.919	0.025	0.025	0.000	0.000	0.000	0.000
266	C	266	GLN	0	-0.019	-0.011	20.793	-0.032	-0.032	0.000	0.000	0.000	0.000
267	C	267	PRO	0	0.034	0.006	19.780	0.028	0.028	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.016	-0.010	15.671	-0.017	-0.017	0.000	0.000	0.000	0.000
269	C	269	LEU	0	0.011	0.015	14.723	0.037	0.037	0.000	0.000	0.000	0.000
270	C	270	LEU	0	-0.008	-0.007	10.197	-0.015	-0.015	0.000	0.000	0.000	0.000
271	C	271	GLY	0	0.067	0.025	9.830	-0.047	-0.047	0.000	0.000	0.000	0.000
272	C	272	LYS	1	0.953	0.968	6.370	-0.446	-0.446	0.000	0.000	0.000	0.000
273	C	273	ASN	0	-0.046	-0.023	6.478	-0.181	-0.181	0.000	0.000	0.000	0.000
274	C	274	GLY	0	0.045	0.029	8.489	-0.172	-0.172	0.000	0.000	0.000	0.000
275	C	275	VAL	0	-0.084	-0.047	9.901	0.068	0.068	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.963	-0.977	12.706	0.574	0.574	0.000	0.000	0.000	0.000
277	C	277	GLU	-1	-0.957	-0.987	14.230	0.248	0.248	0.000	0.000	0.000	0.000
278	C	278	ARG	1	0.802	0.889	17.422	-0.235	-0.235	0.000	0.000	0.000	0.000
279	C	279	LYS	1	0.987	1.003	19.345	-0.361	-0.361	0.000	0.000	0.000	0.000
280	C	280	SER	0	0.017	0.016	22.227	-0.019	-0.019	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.017	-0.003	25.342	0.014	0.014	0.000	0.000	0.000	0.000
282	C	282	GLY	0	0.012	0.028	26.876	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	283	THR	0	-0.007	-0.020	29.429	-0.006	-0.006	0.000	0.000	0.000	0.000
284	C	284	LEU	0	0.023	0.030	30.316	0.003	0.003	0.000	0.000	0.000	0.000
285	C	285	SER	0	0.002	0.002	34.110	-0.007	-0.007	0.000	0.000	0.000	0.000
286	C	286	ALA	0	0.041	-0.002	37.043	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	PHE	0	0.035	0.029	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.755	-0.859	32.767	0.094	0.094	0.000	0.000	0.000	0.000
289	C	289	GLN	0	-0.040	-0.017	34.466	0.006	0.006	0.000	0.000	0.000	0.000
290	C	290	ASN	0	-0.030	-0.021	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.040	0.030	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
292	C	292	LEU	0	-0.033	-0.025	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
293	C	293	GLU	-1	-0.873	-0.948	33.563	0.051	0.051	0.000	0.000	0.000	0.000
294	C	294	GLY	0	-0.030	-0.011	36.627	-0.004	-0.004	0.000	0.000	0.000	0.000
295	C	295	MET	0	-0.082	0.005	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
296	C	296	LEU	0	0.015	-0.009	31.288	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	297	ASP	-1	-0.914	-0.955	33.207	0.026	0.026	0.000	0.000	0.000	0.000
298	C	298	THR	0	-0.055	-0.031	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
299	C	299	LEU	0	0.030	0.016	26.506	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	300	LYS	1	0.966	0.982	29.663	-0.047	-0.047	0.000	0.000	0.000	0.000
301	C	301	LYS	1	0.922	0.963	31.622	-0.015	-0.015	0.000	0.000	0.000	0.000
302	C	302	ASP	-1	-0.844	-0.909	28.144	0.002	0.002	0.000	0.000	0.000	0.000
303	C	303	ILE	0	-0.019	0.001	26.128	-0.008	-0.008	0.000	0.000	0.000	0.000
304	C	304	ALA	0	-0.001	0.007	28.195	-0.007	-0.007	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.043	0.027	30.054	-0.007	-0.007	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.025	-0.020	26.663	-0.010	-0.010	0.000	0.000	0.000	0.000
307	C	307	GLU	-1	-0.748	-0.866	26.988	0.002	0.002	0.000	0.000	0.000	0.000
308	C	308	GLU	-1	-0.930	-0.967	28.483	-0.025	-0.025	0.000	0.000	0.000	0.000
309	C	309	PHE	0	-0.046	-0.028	26.794	-0.009	-0.009	0.000	0.000	0.000	0.000
310	C	310	VAL	0	-0.090	-0.057	24.808	-0.012	-0.012	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.053	-0.047	28.061	-0.013	-0.013	0.000	0.000	0.000	0.000
312	C	312	LYS	1	0.899	1.004	29.666	0.080	0.080	0.000	0.000	0.000	0.000

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