FMO DATABASE

FMODB ID: 1N7RZ

Calculation Name: 3HTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HTV

Chain ID: A

ChEMBL ID:

UniProt ID: P32718

Base Structure: X-ray

Registration Date: 2023-09-21

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3688030.135184
FMO2-HF: Nuclear repulsion	3578994.853984
FMO2-HF: Total energy	-109035.2812
FMO2-MP2: Total energy	-109348.967856

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-150.891	-147.612	15.008	-9.461	-8.825	-0.102

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.927

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	5	HIS	0	0.016	0.019	1.727	-67.498	-65.494	14.976	-8.959	-8.021	-0.104
4	A	6	ASN	0	0.036	0.045	3.864	12.732	12.982	0.001	-0.080	-0.171	-0.001
5	A	7	VAL	0	0.015	-0.009	7.009	-2.627	-2.627	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.003	0.022	9.357	2.056	2.056	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.027	-0.001	13.006	-1.057	-1.057	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.018	0.007	15.476	0.949	0.949	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.013	-0.010	18.288	-0.298	-0.298	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.882	-0.953	21.131	-11.877	-11.877	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.013	0.014	24.306	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.057	0.016	27.205	0.419	0.419	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.011	0.005	29.929	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.056	-0.035	31.763	0.149	0.149	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.047	-0.031	26.728	-0.282	-0.282	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.055	0.049	23.027	0.215	0.215	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.808	0.897	21.436	12.275	12.275	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.039	0.009	14.732	0.223	0.223	0.000	0.000	0.000	0.000
19	A	21	CYS	0	-0.023	0.005	14.709	-0.475	-0.475	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.021	0.018	10.369	0.247	0.247	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.948	0.983	10.677	21.564	21.564	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.036	0.007	5.084	2.172	2.172	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.060	0.013	7.229	3.877	3.877	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.967	-0.984	4.963	-51.312	-51.267	-0.001	-0.001	-0.042	0.000
25	A	27	GLY	0	-0.052	-0.014	8.068	2.456	2.456	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.934	-0.954	7.343	-28.374	-28.374	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.028	-0.023	9.358	0.386	0.386	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.019	-0.007	5.415	-0.693	-0.693	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.062	-0.072	8.905	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.007	0.001	12.193	0.450	0.450	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.840	-0.881	15.961	-17.519	-17.519	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.905	0.946	18.865	12.638	12.638	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.937	0.982	20.045	15.207	15.207	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.991	0.989	24.715	10.356	10.356	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.034	-0.012	28.112	-0.249	-0.249	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.015	-0.016	29.373	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.940	-0.966	27.268	-10.400	-10.400	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.020	-0.010	24.403	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.011	-0.006	26.562	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.002	0.032	29.434	0.276	0.276	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.036	-0.013	26.057	0.314	0.314	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.038	0.025	29.143	0.088	0.088	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.006	-0.019	27.967	-0.416	-0.416	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.017	0.003	25.855	-0.400	-0.400	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.024	0.007	24.659	-0.607	-0.607	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.008	0.021	23.455	-0.490	-0.490	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.017	-0.023	21.724	-0.556	-0.556	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.011	0.002	20.734	-0.820	-0.820	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.768	-0.878	18.141	-16.768	-16.768	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.065	-0.017	18.057	-0.374	-0.374	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.028	-0.022	15.317	-1.069	-1.069	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.829	-0.921	14.723	-20.878	-20.878	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.959	-0.970	13.408	-17.905	-17.905	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.011	-0.005	12.090	-2.814	-2.814	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.015	-0.005	10.213	-3.259	-3.259	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.794	0.889	8.733	14.872	14.872	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.847	0.947	7.996	22.629	22.629	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.052	-0.038	6.054	-1.378	-1.378	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.020	0.001	3.231	-7.493	-6.513	0.032	-0.421	-0.591	0.003
60	A	62	ALA	0	-0.044	-0.029	5.753	-6.212	-6.212	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.956	0.985	7.845	32.379	32.379	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.015	-0.011	9.675	-2.081	-2.081	0.000	0.000	0.000	0.000
63	A	65	HIS	0	-0.032	-0.040	9.848	2.686	2.686	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.051	0.015	14.053	1.223	1.223	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.026	0.001	16.087	-1.156	-1.156	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.008	0.014	18.791	0.826	0.826	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.043	-0.027	21.114	-0.273	-0.273	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.004	-0.014	23.691	0.483	0.483	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.037	-0.001	26.345	0.052	0.052	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.001	0.029	29.927	0.116	0.116	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.038	-0.049	33.065	0.353	0.353	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.004	0.008	33.614	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.027	-0.010	29.931	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.003	-0.012	33.215	0.101	0.101	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.868	0.922	32.691	9.192	9.192	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.859	-0.933	31.383	-10.165	-10.165	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.883	0.950	26.035	11.663	11.663	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.881	0.941	25.814	11.272	11.272	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.017	0.014	29.950	0.056	0.056	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.025	0.003	30.127	0.020	0.020	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.017	-0.028	33.985	0.226	0.226	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.012	0.019	37.089	0.206	0.206	0.000	0.000	0.000	0.000
83	A	85	THR	0	0.002	-0.006	37.308	-0.211	-0.211	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.025	0.034	34.187	0.100	0.100	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.041	-0.023	36.449	0.144	0.144	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.010	-0.015	31.386	-0.214	-0.214	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.038	-0.007	33.351	0.237	0.237	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.023	0.009	31.251	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.006	0.001	35.500	0.313	0.313	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.020	-0.009	36.775	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.015	-0.020	37.497	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.869	-0.930	32.939	-9.595	-9.595	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.004	-0.011	32.191	-0.344	-0.344	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.047	-0.007	33.358	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.898	-0.959	32.947	-9.946	-9.946	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.034	-0.006	27.950	-0.330	-0.330	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.017	0.009	26.859	-0.400	-0.400	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.758	-0.872	26.237	-11.229	-11.229	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.873	0.938	27.123	9.544	9.544	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.012	-0.020	23.383	-0.355	-0.355	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.779	-0.883	22.433	-13.585	-13.585	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.055	-0.026	22.419	-0.617	-0.617	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.062	-0.020	21.880	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.018	-0.026	18.098	-0.490	-0.490	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.062	-0.008	17.812	-0.317	-0.317	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.043	-0.015	16.650	-1.074	-1.074	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.026	0.021	18.247	0.731	0.731	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.028	-0.013	19.999	-0.791	-0.791	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.897	-0.943	22.615	-12.561	-12.561	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.002	-0.007	24.102	-0.380	-0.380	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.035	-0.038	26.012	0.163	0.163	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.908	0.975	27.766	9.362	9.362	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.786	-0.913	28.247	-10.480	-10.480	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.006	-0.011	28.346	-0.313	-0.313	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.022	-0.021	27.737	0.096	0.096	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.039	0.023	23.435	-0.362	-0.362	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.064	-0.033	24.550	-0.634	-0.634	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.008	-0.003	26.627	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.001	-0.026	22.730	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.042	-0.001	18.500	-0.717	-0.717	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.709	-0.844	23.133	-11.632	-11.632	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.006	0.015	25.363	0.177	0.177	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.005	0.000	19.169	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.929	-0.974	22.567	-13.747	-13.747	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.088	-0.069	23.413	0.397	0.397	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.860	0.937	21.081	14.219	14.219	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.030	0.019	25.635	0.388	0.388	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.017	0.003	22.420	0.252	0.252	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.005	0.001	25.208	-0.398	-0.398	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.045	-0.013	28.477	0.261	0.261	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.029	0.013	31.102	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.021	-0.023	30.310	0.167	0.167	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.006	0.016	33.153	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.001	0.008	32.161	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.001	0.000	34.288	0.175	0.175	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.038	-0.061	29.744	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.021	0.014	35.820	0.136	0.136	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.045	0.017	37.425	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.016	-0.022	38.312	0.231	0.231	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.056	0.025	39.666	0.284	0.284	0.000	0.000	0.000	0.000
141	A	143	MET	0	0.001	0.007	39.665	-0.274	-0.274	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.021	0.020	36.422	0.030	0.030	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.003	0.014	36.568	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.028	0.003	31.707	-0.101	-0.101	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.019	0.016	32.959	0.145	0.145	0.000	0.000	0.000	0.000
146	A	148	TRP	0	-0.022	0.001	23.370	-0.346	-0.346	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.015	-0.016	30.368	0.358	0.358	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.041	-0.027	30.237	-0.127	-0.127	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.033	0.029	26.280	-0.202	-0.202	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.005	0.006	24.948	-0.651	-0.651	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.012	0.003	25.464	0.462	0.462	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.006	0.002	28.710	0.094	0.094	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.023	0.000	31.240	0.176	0.176	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.034	0.034	34.098	0.234	0.234	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.015	-0.012	36.472	-0.223	-0.223	0.000	0.000	0.000	0.000
156	A	158	HIS	0	0.038	0.004	38.346	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.005	-0.003	34.850	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.006	0.007	35.143	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.038	-0.018	36.523	0.211	0.211	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.030	-0.027	36.931	-0.199	-0.199	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.915	-0.951	38.368	-8.347	-8.347	0.000	0.000	0.000	0.000
162	A	185	GLU	-1	-0.820	-0.936	45.082	-7.103	-7.103	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.015	0.007	46.173	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	187	ASN	0	-0.053	-0.067	48.330	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.019	0.018	46.182	0.060	0.060	0.000	0.000	0.000	0.000
166	A	189	SER	0	0.039	0.026	43.500	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.060	0.017	42.102	0.124	0.124	0.000	0.000	0.000	0.000
168	A	191	MET	0	-0.029	0.008	43.106	0.215	0.215	0.000	0.000	0.000	0.000
169	A	192	ALA	0	-0.029	-0.002	45.339	0.178	0.178	0.000	0.000	0.000	0.000
170	A	193	LEU	0	0.014	0.008	44.537	0.159	0.159	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.827	0.905	44.610	7.112	7.112	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.943	0.947	47.512	6.596	6.596	0.000	0.000	0.000	0.000
173	A	196	TRP	0	0.019	0.023	50.694	0.103	0.103	0.000	0.000	0.000	0.000
174	A	197	TYR	0	-0.055	-0.060	49.507	0.112	0.112	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.831	-0.916	48.661	-6.617	-6.617	0.000	0.000	0.000	0.000
176	A	199	GLN	0	-0.058	-0.008	52.755	0.034	0.034	0.000	0.000	0.000	0.000
177	A	200	GLN	0	-0.026	-0.005	55.886	0.154	0.154	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.030	0.012	55.681	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.830	0.920	52.515	6.052	6.052	0.000	0.000	0.000	0.000
180	A	203	ASN	0	0.007	-0.002	53.937	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	204	TYR	0	0.041	0.041	49.274	0.025	0.025	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.062	0.049	45.734	0.049	0.049	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.017	0.001	44.531	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.955	0.967	36.802	8.422	8.422	0.000	0.000	0.000	0.000
185	A	208	ASP	-1	-0.860	-0.932	43.180	-7.424	-7.424	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.034	-0.017	45.671	0.158	0.158	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.007	-0.015	43.839	0.151	0.151	0.000	0.000	0.000	0.000
188	A	211	VAL	0	0.018	0.029	45.526	0.055	0.055	0.000	0.000	0.000	0.000
189	A	212	HIS	0	-0.019	-0.012	48.021	0.211	0.211	0.000	0.000	0.000	0.000
190	A	213	ALA	0	-0.038	-0.022	50.479	0.154	0.154	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.889	-0.942	48.681	-6.692	-6.692	0.000	0.000	0.000	0.000
192	A	215	ASN	0	0.008	-0.007	50.612	0.001	0.001	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.004	0.013	53.582	0.147	0.147	0.000	0.000	0.000	0.000
194	A	217	PRO	0	0.023	-0.004	54.465	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	218	PHE	0	0.000	-0.002	50.664	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.020	0.016	48.953	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	220	GLN	0	0.021	0.006	50.320	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.009	-0.004	51.882	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	222	LEU	0	-0.040	-0.008	45.648	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	223	LEU	0	0.027	0.005	45.823	-0.138	-0.138	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.777	-0.897	47.782	-6.331	-6.331	0.000	0.000	0.000	0.000
202	A	225	ASN	0	-0.103	-0.049	49.091	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.079	0.025	44.062	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.023	0.018	44.972	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	228	ARG	1	0.925	0.964	46.591	6.141	6.141	0.000	0.000	0.000	0.000
206	A	229	ALA	0	0.019	0.039	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	230	ILE	0	0.023	0.002	40.791	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	231	ALA	0	0.032	0.024	43.046	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.063	-0.039	45.622	0.071	0.071	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.061	-0.040	41.095	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	234	ILE	0	0.035	0.006	40.591	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	235	ASN	0	-0.030	-0.029	42.514	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.061	-0.026	44.145	0.085	0.085	0.000	0.000	0.000	0.000
214	A	237	PHE	0	-0.035	-0.025	38.501	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.945	-0.967	40.653	-7.639	-7.639	0.000	0.000	0.000	0.000
216	A	239	PRO	0	-0.044	-0.007	36.675	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.823	-0.914	34.544	-8.950	-8.950	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.065	-0.046	33.438	0.073	0.073	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.017	-0.001	35.446	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.003	0.011	29.655	0.033	0.033	0.000	0.000	0.000	0.000
221	A	244	LEU	0	-0.001	-0.006	33.875	0.158	0.158	0.000	0.000	0.000	0.000
222	A	245	GLY	0	0.094	0.032	33.840	-0.217	-0.217	0.000	0.000	0.000	0.000
223	A	246	GLY	0	0.042	0.027	33.902	0.249	0.249	0.000	0.000	0.000	0.000
224	A	247	GLY	0	0.031	0.015	35.198	0.041	0.041	0.000	0.000	0.000	0.000
225	A	248	VAL	0	-0.050	-0.037	36.009	0.121	0.121	0.000	0.000	0.000	0.000
226	A	249	MET	0	-0.083	-0.030	36.864	0.131	0.131	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.838	-0.903	33.463	-9.804	-9.804	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.119	-0.048	36.514	0.103	0.103	0.000	0.000	0.000	0.000
229	A	252	PRO	0	-0.015	-0.020	39.558	0.011	0.011	0.000	0.000	0.000	0.000
230	A	253	ALA	0	0.022	0.008	41.510	0.148	0.148	0.000	0.000	0.000	0.000
231	A	254	PHE	0	0.039	0.034	40.816	0.157	0.157	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.034	0.033	42.401	-0.136	-0.136	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.911	0.931	35.412	8.947	8.947	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.910	-0.956	41.878	-7.459	-7.459	0.000	0.000	0.000	0.000
235	A	258	THR	0	0.033	0.015	44.000	0.093	0.093	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.002	0.007	41.538	0.096	0.096	0.000	0.000	0.000	0.000
237	A	260	VAL	0	0.008	0.004	40.809	0.040	0.040	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.037	0.024	43.774	0.077	0.077	0.000	0.000	0.000	0.000
239	A	262	MET	0	-0.079	-0.034	47.350	0.089	0.089	0.000	0.000	0.000	0.000
240	A	263	THR	0	-0.019	-0.027	43.441	0.083	0.083	0.000	0.000	0.000	0.000
241	A	264	GLN	0	0.012	-0.003	43.772	0.156	0.156	0.000	0.000	0.000	0.000
242	A	265	LYS	1	0.878	0.960	47.404	6.240	6.240	0.000	0.000	0.000	0.000
243	A	266	TYR	0	-0.089	-0.052	49.132	0.214	0.214	0.000	0.000	0.000	0.000
244	A	267	LEU	0	0.015	0.033	44.177	0.001	0.001	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.925	0.980	46.646	6.892	6.892	0.000	0.000	0.000	0.000
246	A	269	ARG	1	0.878	0.929	48.950	6.084	6.084	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.001	-0.003	49.894	0.119	0.119	0.000	0.000	0.000	0.000
248	A	271	LEU	0	0.064	0.035	45.316	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	272	PRO	0	0.056	0.013	43.674	0.181	0.181	0.000	0.000	0.000	0.000
250	A	273	HIS	0	-0.090	-0.048	44.172	-0.127	-0.127	0.000	0.000	0.000	0.000
251	A	274	GLN	0	-0.023	-0.028	45.264	-0.120	-0.120	0.000	0.000	0.000	0.000
252	A	275	VAL	0	-0.019	0.001	40.548	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	276	VAL	0	0.001	0.029	38.994	-0.215	-0.215	0.000	0.000	0.000	0.000
254	A	277	ARG	1	0.939	0.973	32.681	9.394	9.394	0.000	0.000	0.000	0.000
255	A	278	PHE	0	0.017	-0.001	36.905	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	279	ILE	0	0.004	0.005	30.783	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	280	ALA	0	-0.054	-0.019	33.642	0.163	0.163	0.000	0.000	0.000	0.000
258	A	281	ALA	0	0.002	-0.012	30.605	-0.248	-0.248	0.000	0.000	0.000	0.000
259	A	282	SER	0	-0.002	0.021	25.874	0.209	0.209	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.014	-0.013	28.522	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	284	SER	0	0.000	-0.015	23.850	0.029	0.029	0.000	0.000	0.000	0.000
262	A	285	ASP	-1	-0.825	-0.906	23.548	-12.976	-12.976	0.000	0.000	0.000	0.000
263	A	286	PHE	0	-0.003	-0.021	19.491	0.025	0.025	0.000	0.000	0.000	0.000
264	A	287	ASN	0	0.033	0.026	20.800	-1.109	-1.109	0.000	0.000	0.000	0.000
265	A	288	GLY	0	0.070	0.048	22.276	-0.247	-0.247	0.000	0.000	0.000	0.000
266	A	289	ALA	0	0.010	-0.014	19.365	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	290	GLN	0	0.036	0.002	15.830	-1.194	-1.194	0.000	0.000	0.000	0.000
268	A	291	GLY	0	-0.004	0.015	18.324	-0.532	-0.532	0.000	0.000	0.000	0.000
269	A	292	ALA	0	-0.028	-0.002	20.311	-0.086	-0.086	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.039	0.013	14.819	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.015	-0.009	16.070	-0.893	-0.893	0.000	0.000	0.000	0.000
272	A	295	LEU	0	-0.029	-0.018	17.606	0.122	0.122	0.000	0.000	0.000	0.000
273	A	296	ALA	0	0.030	0.003	16.569	0.257	0.257	0.000	0.000	0.000	0.000
274	A	297	HIS	0	-0.074	-0.033	11.128	1.336	1.336	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.032	-0.029	15.374	0.015	0.015	0.000	0.000	0.000	0.000
276	A	299	ARG	1	0.821	0.917	18.548	14.186	14.186	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.001	0.002	16.316	0.541	0.541	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.033	0.005	10.757	-1.656	-1.656	0.000	0.000	0.000	0.000
279	A	302	PRO	0	-0.007	0.010	13.029	1.180	1.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)