FMO DATABASE

FMODB ID: NNL5Q

Calculation Name: 3HHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXW7

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3804485.650364
FMO2-HF: Nuclear repulsion	3690899.892468
FMO2-HF: Total energy	-113585.757896
FMO2-MP2: Total energy	-113917.36608

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-54.942	-53.339	-0.002	-0.591	-1.01	0.002

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.973

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	4	ASN	0	-0.055	-0.016	3.876	2.123	3.355	-0.004	-0.550	-0.678	0.002
4	A	5	SER	0	0.094	0.026	6.515	0.723	0.723	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.938	-0.950	10.086	-18.589	-18.589	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.841	-0.955	6.374	-32.237	-32.237	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.010	0.006	9.441	1.280	1.280	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.022	0.005	11.492	1.464	1.464	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.015	0.000	14.204	1.080	1.080	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.004	-0.013	13.402	0.771	0.771	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.025	0.007	14.811	0.772	0.772	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.053	0.031	17.201	1.254	1.254	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.090	-0.026	17.821	0.675	0.675	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.026	0.005	18.660	0.407	0.407	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.843	-0.926	21.228	-11.156	-11.156	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.078	-0.057	22.810	0.515	0.515	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.015	0.020	24.994	0.401	0.401	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.003	-0.038	25.078	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.019	0.001	19.190	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.043	-0.029	23.024	-0.280	-0.280	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.836	0.896	25.655	10.190	10.190	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.040	0.026	20.614	0.045	0.045	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.022	-0.019	22.276	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.845	-0.894	23.193	-9.870	-9.870	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.024	-0.020	24.284	0.423	0.423	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.023	0.000	18.552	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.005	0.014	22.078	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.015	-0.001	16.996	-0.409	-0.409	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.038	0.018	21.975	0.185	0.185	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.086	0.018	20.783	-0.863	-0.863	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.036	-0.011	20.282	-0.623	-0.623	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.014	-0.009	16.895	-0.723	-0.723	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.087	0.044	15.862	-1.064	-1.064	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.020	-0.022	16.158	-0.482	-0.482	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.864	0.946	13.139	17.025	17.025	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.007	0.001	11.309	-1.471	-1.471	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.064	0.035	11.233	-1.288	-1.288	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.966	0.987	12.350	17.698	17.698	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.889	0.946	6.550	28.381	28.381	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.043	0.027	7.735	-2.596	-2.596	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.836	-0.927	8.439	-19.374	-19.374	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.872	-0.916	8.380	-33.976	-33.976	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.759	0.853	3.830	40.518	40.889	0.002	-0.041	-0.332	0.000
44	A	45	LEU	0	-0.006	0.011	5.642	-2.305	-2.305	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.034	-0.001	7.910	0.770	0.770	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.004	-0.005	10.744	1.707	1.707	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.040	-0.025	13.151	-0.463	-0.463	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.006	0.015	11.975	0.903	0.903	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.006	-0.002	15.829	0.790	0.790	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.025	0.031	19.274	-0.194	-0.194	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.970	0.963	20.728	13.403	13.403	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.003	-0.007	23.777	0.102	0.102	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.029	-0.007	26.756	0.429	0.429	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.939	0.964	27.856	8.479	8.479	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.011	0.014	26.351	0.166	0.166	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.034	-0.001	21.626	0.025	0.025	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.018	0.001	23.894	0.288	0.288	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.033	0.011	20.365	-0.545	-0.545	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.015	0.017	18.993	0.727	0.727	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.843	-0.902	19.458	-12.397	-12.397	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.869	-0.943	15.226	-14.932	-14.932	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.008	-0.005	15.258	-0.831	-0.831	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.010	0.002	16.318	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.008	0.005	16.843	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.038	0.013	7.728	0.028	0.028	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.015	0.003	14.122	-0.526	-0.526	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.889	0.936	16.255	12.477	12.477	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.852	0.923	13.230	15.261	15.261	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.019	-0.004	12.565	0.068	0.068	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.001	-0.002	13.505	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.873	0.915	14.927	14.727	14.727	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.017	0.022	10.160	0.070	0.070	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.029	-0.016	13.230	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.019	-0.003	15.660	0.976	0.976	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.797	-0.883	15.246	-14.644	-14.644	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.045	-0.018	13.463	-0.301	-0.301	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.034	0.015	16.300	0.355	0.355	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.019	0.028	19.697	0.546	0.546	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.008	0.008	18.342	0.426	0.426	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.957	-0.980	18.140	-13.529	-13.529	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.033	-0.033	21.565	0.592	0.592	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.810	-0.880	23.915	-10.036	-10.036	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.017	-0.018	22.407	0.331	0.331	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.042	-0.020	25.299	0.322	0.322	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.020	-0.011	27.631	0.360	0.360	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.018	0.001	27.954	0.308	0.308	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.034	-0.022	28.284	0.251	0.251	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-1.005	-0.993	31.721	-8.620	-8.620	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.006	-0.001	33.305	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.016	0.017	32.032	0.208	0.208	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.019	-0.008	34.851	0.251	0.251	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.029	-0.019	38.470	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.020	-0.013	40.318	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.017	0.010	34.617	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.012	-0.017	39.102	0.057	0.057	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.005	-0.006	36.401	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.773	-0.875	38.949	-6.759	-6.759	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.011	-0.004	38.526	-0.297	-0.297	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.043	0.044	39.337	0.216	0.216	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.049	0.010	40.578	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.024	0.006	40.277	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.012	0.013	34.062	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.006	0.010	37.816	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.040	-0.021	40.218	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.017	-0.033	38.579	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.027	0.002	33.298	-0.153	-0.153	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.007	-0.010	34.857	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.017	-0.006	37.004	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.025	-0.014	36.528	0.047	0.047	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.012	0.021	31.743	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.015	-0.010	35.214	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.010	-0.003	37.595	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.914	0.932	29.225	9.102	9.102	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.023	-0.010	31.405	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.039	-0.025	34.282	0.030	0.030	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.966	-0.994	35.416	-7.663	-7.663	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.733	0.839	25.993	9.857	9.857	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.030	-0.045	27.797	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.015	0.012	34.802	0.145	0.145	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.022	-0.005	37.764	0.305	0.305	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.037	-0.011	33.802	0.124	0.124	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.927	0.969	38.344	6.608	6.608	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.036	0.017	36.311	0.052	0.052	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.037	-0.019	40.364	0.221	0.221	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.003	0.005	38.819	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.041	-0.018	42.144	0.184	0.184	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.019	-0.011	42.739	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.067	-0.023	43.927	0.233	0.233	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.922	-0.960	43.677	-6.649	-6.649	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.044	0.024	43.205	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.005	-0.044	36.024	0.148	0.148	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.003	0.005	41.859	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.060	0.022	44.023	0.073	0.073	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.018	0.033	36.312	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.017	0.005	39.792	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.844	-0.919	41.633	-6.139	-6.139	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.741	0.835	37.835	7.545	7.545	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.800	0.900	42.712	6.082	6.082	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.001	0.012	39.390	0.068	0.068	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.855	-0.914	36.823	-7.408	-7.408	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.006	-0.007	32.369	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.001	0.008	35.763	0.206	0.206	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.016	-0.002	33.071	-0.271	-0.271	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.837	0.883	34.704	7.278	7.278	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.026	0.019	34.162	-0.236	-0.236	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.042	-0.010	34.096	0.139	0.139	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.871	-0.945	32.057	-8.923	-8.923	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.033	0.009	33.865	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.820	-0.915	32.608	-8.253	-8.253	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.890	-0.956	34.480	-8.123	-8.123	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.063	-0.023	35.648	0.073	0.073	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.040	-0.019	34.018	0.105	0.105	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.091	-0.042	33.434	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.916	0.954	26.460	9.771	9.771	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.086	0.038	28.819	0.282	0.282	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.729	0.847	22.900	10.738	10.738	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.006	-0.008	24.230	0.123	0.123	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.036	-0.014	25.387	-0.170	-0.170	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.027	0.005	26.296	-0.165	-0.165	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.786	-0.876	26.372	-9.733	-9.733	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.052	-0.047	28.372	0.049	0.049	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.835	0.885	28.420	9.306	9.306	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.009	-0.011	33.701	0.134	0.134	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.810	0.858	33.938	7.861	7.861	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.022	0.025	40.108	0.095	0.095	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.016	-0.011	42.745	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.059	0.001	45.623	0.118	0.118	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.072	0.050	48.516	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.037	0.009	49.672	0.067	0.067	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.885	-0.934	52.001	-5.127	-5.127	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.030	0.023	53.317	0.064	0.064	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.030	0.012	49.581	0.073	0.073	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.042	-0.019	54.278	0.053	0.053	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.806	0.898	57.062	5.138	5.138	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.057	-0.025	56.740	0.145	0.145	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.020	0.031	56.252	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.022	-0.018	50.753	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.006	0.013	49.491	0.028	0.028	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.055	-0.039	49.466	-0.164	-0.164	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.071	-0.053	48.341	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.007	-0.032	45.447	0.046	0.046	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.825	-0.927	48.392	-6.089	-6.089	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.829	-0.888	51.690	-5.618	-5.618	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.020	0.007	47.674	0.075	0.075	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.061	-0.022	52.384	0.053	0.053	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.038	-0.009	55.300	0.104	0.104	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.043	-0.032	53.733	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.009	-0.005	55.394	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.024	0.006	51.116	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.005	-0.009	51.256	0.058	0.058	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.012	-0.010	49.328	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.009	-0.012	44.040	0.053	0.053	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.018	-0.026	49.596	0.085	0.085	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.848	-0.918	47.616	-5.981	-5.981	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.002	-0.018	49.977	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.003	0.019	50.110	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.002	0.001	45.352	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.070	0.034	42.168	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.034	0.002	44.988	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.017	-0.007	44.016	0.197	0.197	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.053	0.038	43.154	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.030	0.020	38.285	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.001	-0.008	39.875	-0.129	-0.129	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.032	-0.009	38.300	0.084	0.084	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.731	-0.850	42.773	-6.374	-6.374	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.013	-0.019	44.714	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.108	-0.047	46.147	0.034	0.034	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.005	0.010	42.120	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.121	-0.073	41.452	-0.249	-0.249	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.037	-0.027	40.287	0.045	0.045	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.051	0.038	42.983	0.113	0.113	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.764	0.863	46.434	6.117	6.117	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.014	0.021	48.698	0.088	0.088	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.037	-0.035	51.038	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.016	0.015	52.307	0.079	0.079	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.006	0.007	54.724	0.043	0.043	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.022	-0.013	55.348	0.082	0.082	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.002	0.002	53.284	-0.083	-0.083	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.001	-0.009	51.219	0.091	0.091	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.018	0.017	50.109	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.003	-0.015	46.127	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.076	0.028	43.878	0.060	0.060	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.773	-0.859	44.061	-6.539	-6.539	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.016	-0.010	46.192	0.079	0.079	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.006	0.010	47.071	0.078	0.078	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.848	0.902	43.624	6.577	6.577	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.010	0.004	47.159	0.051	0.051	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.024	-0.006	50.204	0.104	0.104	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.080	-0.015	48.647	0.047	0.047	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.025	0.002	46.900	0.051	0.051	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.088	-0.051	50.602	0.081	0.081	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.018	-0.003	53.263	0.103	0.103	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.071	-0.038	54.618	0.095	0.095	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.014	-0.002	53.781	0.078	0.078	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.016	0.019	48.492	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.004	-0.010	45.914	0.055	0.055	0.000	0.000	0.000	0.000
237	A	238	CYS	0	0.005	0.010	41.927	-0.135	-0.135	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.035	0.001	41.653	0.020	0.020	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.013	-0.013	36.247	-0.138	-0.138	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.748	-0.841	33.109	-8.364	-8.364	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.028	0.006	34.169	0.155	0.155	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.058	-0.016	36.149	0.104	0.104	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.003	-0.010	39.276	0.180	0.180	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.740	-0.837	35.338	-7.806	-7.806	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.058	-0.029	38.556	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.779	-0.877	40.238	-6.499	-6.499	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.051	-0.023	40.194	0.128	0.128	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.020	-0.005	39.160	0.066	0.066	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.835	-0.906	41.232	-6.309	-6.309	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.022	-0.001	44.461	0.152	0.152	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.778	0.876	46.365	6.346	6.346	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.026	-0.024	44.423	0.118	0.118	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.006	-0.003	45.458	-0.081	-0.081	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.002	-0.010	41.445	0.019	0.019	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.014	-0.006	43.503	0.132	0.132	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.019	0.014	43.495	-0.144	-0.144	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.018	0.019	39.825	-0.127	-0.127	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.948	-0.975	39.127	-7.266	-7.266	0.000	0.000	0.000	0.000
259	A	260	GLN	0	0.031	0.022	39.576	-0.193	-0.193	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.061	-0.031	37.729	0.032	0.032	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.043	-0.034	35.742	-0.198	-0.198	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.823	-0.886	30.926	-9.133	-9.133	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.903	0.954	31.214	8.070	8.070	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.065	-0.046	28.525	0.152	0.152	0.000	0.000	0.000	0.000
265	A	266	HIS	1	0.817	0.910	31.141	8.352	8.352	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.071	0.048	28.477	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.008	-0.013	29.683	0.442	0.442	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.009	-0.020	28.613	-0.586	-0.586	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.030	0.019	29.791	0.337	0.337	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.025	-0.010	30.627	-0.251	-0.251	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.042	0.003	26.900	0.220	0.220	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.009	-0.013	32.898	-0.186	-0.186	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.008	-0.001	30.962	-0.261	-0.261	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.799	-0.863	31.322	-8.099	-8.099	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.864	0.923	33.828	7.415	7.415	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.075	0.045	28.542	0.017	0.017	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.015	-0.003	29.480	-0.286	-0.286	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.067	-0.028	31.572	0.236	0.236	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.063	0.045	28.787	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.892	0.922	30.756	7.407	7.407	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.027	-0.005	31.539	0.034	0.034	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.860	0.923	25.043	10.231	10.231	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.061	0.035	27.668	-0.196	-0.196	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.010	0.003	28.803	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.037	-0.023	27.325	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.805	-0.906	24.023	-11.209	-11.209	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.033	0.021	25.024	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.027	-0.019	27.496	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.048	-0.027	22.235	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.882	-0.893	23.446	-10.650	-10.650	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.825	-0.895	24.474	-9.225	-9.225	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.061	-0.016	26.897	0.232	0.232	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.044	-0.018	22.887	-0.699	-0.699	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)