FMO DATABASE

FMODB ID: 43Y1N

Calculation Name: 3S40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S40

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Q4

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3788143.063947
FMO2-HF: Nuclear repulsion	3681016.464634
FMO2-HF: Total energy	-107126.599313
FMO2-MP2: Total energy	-107441.844193

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.
-252.243	-249.907	16.428	-10.294	-8.471	-0.105

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 : 0.876 / q_NPA : 0.935

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	LYS	1	0.791	0.884	2.408	8.224	13.560	1.540	-3.401	-3.475	-0.018
4	A	6	PHE	0	-0.009	-0.025	4.736	4.886	5.061	-0.001	-0.008	-0.166	0.000
5	A	7	GLU	-1	-0.927	-0.936	1.730	-125.000	-128.256	14.890	-6.870	-4.764	-0.087
6	A	8	LYS	1	0.847	0.904	4.228	36.322	36.403	-0.001	-0.015	-0.066	0.000
7	A	9	VAL	0	0.026	0.019	7.905	1.750	1.750	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.008	0.015	10.589	1.285	1.285	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.037	-0.015	14.338	0.277	0.277	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.013	0.000	16.937	0.738	0.738	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.012	-0.005	20.464	0.189	0.189	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.020	0.013	23.218	0.554	0.554	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.022	-0.022	26.852	0.117	0.117	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.929	0.961	28.680	10.058	10.058	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.058	0.003	27.519	0.226	0.226	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.004	-0.012	29.284	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.034	-0.018	30.007	0.175	0.175	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.005	0.001	31.150	0.225	0.225	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.754	-0.843	31.240	-10.129	-10.129	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.049	0.017	26.461	-0.314	-0.314	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.050	0.032	27.297	-0.463	-0.463	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.044	-0.052	26.541	-0.468	-0.468	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.041	-0.038	25.818	-0.315	-0.315	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.016	0.003	22.584	-0.568	-0.568	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.054	-0.032	21.688	-0.638	-0.638	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.884	0.947	21.406	10.775	10.775	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.000	-0.010	19.116	-0.461	-0.461	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.025	0.020	17.444	-0.856	-0.856	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.004	0.012	16.023	-1.189	-1.189	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.001	0.004	13.449	-0.841	-0.841	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.025	0.012	11.823	-1.477	-1.477	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.003	-0.012	11.668	-1.966	-1.966	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.077	-0.031	11.068	-1.015	-1.015	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.057	-0.019	7.551	-1.131	-1.131	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.015	-0.019	6.757	-3.052	-3.052	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.006	-0.001	5.455	2.402	2.402	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.869	-0.907	7.484	-28.362	-28.362	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.009	0.009	9.070	-0.437	-0.437	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.001	0.007	11.854	1.531	1.531	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.003	-0.005	14.927	0.218	0.218	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.007	0.012	18.133	0.749	0.749	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.029	0.014	21.213	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.013	0.013	24.595	0.069	0.069	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.789	0.892	26.001	12.225	12.225	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.969	-0.984	30.369	-9.087	-9.087	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.014	-0.013	30.478	-0.261	-0.261	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.021	0.007	30.168	0.203	0.203	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.772	-0.880	26.677	-11.447	-11.447	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.016	0.009	24.156	-0.555	-0.555	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.010	-0.012	23.639	-0.619	-0.619	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.872	0.926	24.580	10.363	10.363	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.030	-0.042	20.866	-0.262	-0.262	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.044	-0.019	19.784	-0.957	-0.957	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.026	-0.021	19.868	-0.485	-0.485	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.905	-0.926	20.782	-15.481	-15.481	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.023	-0.046	15.379	-0.772	-0.772	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.024	0.040	15.518	-1.546	-1.546	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.020	-0.010	15.394	-0.961	-0.961	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.784	0.881	13.239	16.685	16.685	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.054	-0.024	10.673	-1.800	-1.800	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.810	-0.895	6.895	-41.453	-41.453	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.071	-0.036	10.023	1.585	1.585	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.015	0.007	11.868	0.225	0.225	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.011	-0.014	13.350	0.735	0.735	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.019	0.010	16.927	0.499	0.499	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.029	-0.016	20.681	0.254	0.254	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.038	-0.013	22.883	0.379	0.379	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.011	0.011	26.401	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.795	-0.909	28.141	-10.761	-10.761	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.052	0.038	29.702	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.019	-0.001	25.289	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.051	0.024	24.343	-0.385	-0.385	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.030	0.019	25.595	-0.460	-0.460	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.760	-0.852	26.958	-11.342	-11.342	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.042	-0.024	21.999	-0.354	-0.354	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.025	-0.005	23.668	-0.435	-0.435	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.018	-0.022	25.256	-0.195	-0.195	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.027	0.003	24.583	0.127	0.127	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.021	-0.016	18.974	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.008	0.003	22.633	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.024	-0.010	24.922	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.032	0.005	20.912	0.142	0.142	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.895	-0.948	21.836	-13.371	-13.371	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.057	-0.029	15.618	-0.564	-0.564	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.809	0.899	17.477	15.483	15.483	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.001	0.019	13.338	-0.357	-0.357	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.022	-0.008	12.484	0.665	0.665	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.020	0.021	14.434	-0.384	-0.384	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.008	-0.008	15.823	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.012	0.004	17.808	0.468	0.468	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.012	-0.004	18.287	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.022	-0.011	22.100	0.258	0.258	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.053	0.009	25.703	0.081	0.081	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.018	0.005	27.961	0.320	0.320	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.032	-0.007	31.179	-0.075	-0.075	0.000	0.000	0.000	0.000
96	A	98	CYS	0	-0.041	-0.012	33.226	0.138	0.138	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.014	-0.005	27.808	-0.272	-0.272	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.720	-0.841	28.816	-9.927	-9.927	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.096	0.025	23.825	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.020	-0.014	24.324	-0.343	-0.343	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.883	0.929	24.831	9.798	9.798	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.002	0.015	26.429	0.152	0.152	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.008	0.014	21.038	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.018	0.006	22.151	-0.524	-0.524	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.030	-0.018	20.413	-0.231	-0.231	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.011	-0.004	20.370	0.674	0.674	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.024	-0.014	23.361	0.105	0.105	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.017	0.004	24.223	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.066	0.021	22.806	-0.438	-0.438	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.032	0.021	20.500	-0.649	-0.649	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.858	-0.923	18.819	-14.145	-14.145	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.001	0.010	18.301	-0.694	-0.694	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.009	0.009	16.851	-0.800	-0.800	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.836	0.897	14.158	12.956	12.956	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.019	-0.010	13.343	-1.024	-1.024	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.027	0.018	12.818	-0.932	-0.932	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.006	0.009	8.788	-1.128	-1.128	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.853	0.928	8.865	18.164	18.164	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.770	-0.851	6.621	-43.276	-43.276	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.018	0.025	10.879	-1.018	-1.018	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.003	-0.008	11.934	0.682	0.682	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.816	0.901	14.968	13.655	13.655	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.003	0.003	18.055	-0.338	-0.338	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.020	-0.023	19.950	0.477	0.477	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.749	-0.869	22.862	-12.358	-12.358	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.052	-0.027	24.535	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.042	0.037	27.356	0.148	0.148	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.944	0.958	29.965	10.413	10.413	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.035	0.016	33.113	0.225	0.225	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.009	0.000	36.706	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.040	-0.019	34.728	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.077	0.063	33.041	-0.382	-0.382	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.040	-0.024	28.859	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.028	-0.005	30.901	0.054	0.054	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.008	-0.011	24.806	-0.173	-0.173	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.056	-0.052	29.026	-0.316	-0.316	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.034	-0.035	31.764	0.044	0.044	0.000	0.000	0.000	0.000
138	A	140	TRP	0	0.092	0.047	35.280	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.014	-0.017	38.055	0.081	0.081	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.030	0.035	41.572	0.024	0.024	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.010	0.004	45.168	0.029	0.029	0.000	0.000	0.000	0.000
142	A	162	LYS	1	0.875	0.938	34.473	9.273	9.273	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.093	0.024	37.332	0.198	0.198	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.007	-0.004	39.562	0.129	0.129	0.000	0.000	0.000	0.000
145	A	165	TYR	0	-0.026	-0.003	40.731	0.176	0.176	0.000	0.000	0.000	0.000
146	A	166	TYR	0	0.064	0.046	43.660	0.165	0.165	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.050	0.013	40.926	0.174	0.174	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.055	-0.027	45.170	0.201	0.201	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.049	-0.032	46.976	0.213	0.213	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.050	0.064	45.918	0.152	0.152	0.000	0.000	0.000	0.000
151	A	171	ARG	1	0.799	0.868	49.960	6.347	6.347	0.000	0.000	0.000	0.000
152	A	172	THR	0	0.047	0.028	53.299	0.090	0.090	0.000	0.000	0.000	0.000
153	A	173	VAL	0	-0.020	0.014	53.831	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.920	0.954	56.690	5.843	5.843	0.000	0.000	0.000	0.000
155	A	175	ASN	0	0.028	0.011	58.967	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.018	-0.025	59.568	0.077	0.077	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.948	-0.978	55.340	-5.873	-5.873	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.043	-0.037	54.348	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.037	-0.021	48.692	0.052	0.052	0.000	0.000	0.000	0.000
160	A	180	PRO	0	0.091	0.061	53.579	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.075	-0.042	48.256	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.888	0.944	50.444	6.140	6.140	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.029	-0.020	44.740	-0.144	-0.144	0.000	0.000	0.000	0.000
164	A	184	THR	0	-0.002	0.000	45.125	0.110	0.110	0.000	0.000	0.000	0.000
165	A	185	TYR	0	0.015	-0.012	42.205	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.769	-0.874	39.510	-8.243	-8.243	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.045	-0.020	42.437	0.090	0.090	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.046	-0.006	45.413	0.334	0.334	0.000	0.000	0.000	0.000
169	A	189	VAL	0	0.030	-0.010	47.347	-0.094	-0.094	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.084	-0.069	48.506	0.027	0.027	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.868	-0.919	50.438	-5.985	-5.985	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.771	-0.862	52.948	-5.922	-5.922	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.861	-0.897	54.074	-5.795	-5.795	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.033	-0.022	50.054	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	195	VAL	0	-0.002	-0.008	50.604	0.055	0.055	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.073	-0.030	44.591	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	197	VAL	0	0.038	0.021	44.041	0.018	0.018	0.000	0.000	0.000	0.000
178	A	198	MET	0	-0.050	-0.034	39.201	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	199	VAL	0	0.041	0.018	36.591	0.063	0.063	0.000	0.000	0.000	0.000
180	A	200	GLY	0	-0.026	-0.005	35.596	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	201	ASN	0	-0.027	-0.027	28.153	0.075	0.075	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.013	0.008	29.881	-0.314	-0.314	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.810	-0.895	28.741	-10.643	-10.643	0.000	0.000	0.000	0.000
184	A	204	TYR	0	-0.096	-0.051	29.453	0.394	0.394	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.015	0.014	33.213	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	206	GLY	0	0.005	0.004	35.645	0.241	0.241	0.000	0.000	0.000	0.000
187	A	207	GLY	0	-0.048	-0.032	33.463	0.172	0.172	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.053	-0.022	34.012	-0.106	-0.106	0.000	0.000	0.000	0.000
189	A	209	PRO	0	-0.022	-0.013	33.997	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.026	0.009	35.064	0.324	0.324	0.000	0.000	0.000	0.000
191	A	211	PHE	0	0.034	0.010	36.920	0.024	0.024	0.000	0.000	0.000	0.000
192	A	212	ILE	0	-0.023	-0.002	37.831	0.205	0.205	0.000	0.000	0.000	0.000
193	A	213	PRO	0	0.011	0.004	37.875	-0.268	-0.268	0.000	0.000	0.000	0.000
194	A	214	ASN	0	-0.026	-0.027	34.420	-0.246	-0.246	0.000	0.000	0.000	0.000
195	A	215	VAL	0	0.033	0.052	33.126	-0.131	-0.131	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.792	0.879	29.625	10.219	10.219	0.000	0.000	0.000	0.000
197	A	217	CYS	0	-0.046	-0.008	26.096	-0.209	-0.209	0.000	0.000	0.000	0.000
198	A	218	ASP	-1	-0.796	-0.901	24.331	-13.005	-13.005	0.000	0.000	0.000	0.000
199	A	219	ASP	-1	-0.820	-0.874	26.555	-10.001	-10.001	0.000	0.000	0.000	0.000
200	A	220	GLY	0	-0.004	0.002	28.937	0.241	0.241	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.106	-0.065	30.066	0.384	0.384	0.000	0.000	0.000	0.000
202	A	222	LEU	0	0.032	0.023	32.678	-0.215	-0.215	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.756	-0.860	35.040	-8.671	-8.671	0.000	0.000	0.000	0.000
204	A	224	ILE	0	-0.013	0.003	37.735	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	225	PHE	0	0.018	-0.012	41.098	0.078	0.078	0.000	0.000	0.000	0.000
206	A	226	VAL	0	-0.005	0.000	43.166	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	227	VAL	0	-0.010	0.000	46.732	0.064	0.064	0.000	0.000	0.000	0.000
208	A	228	LYS	1	0.909	0.959	49.150	6.148	6.148	0.000	0.000	0.000	0.000
209	A	229	SER	0	0.015	-0.003	52.671	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	230	THR	0	-0.022	-0.007	55.583	0.036	0.036	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.021	0.012	52.634	0.045	0.045	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.006	-0.008	51.854	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	233	GLN	0	-0.099	-0.059	51.954	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.095	0.048	51.224	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.043	0.014	44.388	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	236	LYS	1	0.829	0.910	47.379	5.899	5.899	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.897	-0.931	47.810	-6.395	-6.395	0.000	0.000	0.000	0.000
218	A	238	TYR	0	0.032	0.017	43.698	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.025	0.004	42.956	-0.236	-0.236	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.031	-0.010	40.660	0.132	0.132	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.816	0.897	39.530	6.806	6.806	0.000	0.000	0.000	0.000
222	A	242	LYS	1	0.963	0.989	31.946	9.582	9.582	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.006	0.009	37.956	0.006	0.006	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.041	-0.040	33.470	-0.272	-0.272	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.900	-0.937	39.255	-7.790	-7.790	0.000	0.000	0.000	0.000
226	A	246	ASP	-1	-0.850	-0.898	42.636	-7.488	-7.488	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.062	-0.033	45.154	0.090	0.090	0.000	0.000	0.000	0.000
228	A	248	ASN	0	-0.013	-0.025	48.519	0.036	0.036	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.876	-0.936	48.621	-6.526	-6.526	0.000	0.000	0.000	0.000
230	A	250	ASN	0	-0.070	-0.035	50.990	0.085	0.085	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.848	-0.923	52.751	-5.877	-5.877	0.000	0.000	0.000	0.000
232	A	252	ILE	0	-0.045	-0.035	46.574	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	253	PHE	0	0.005	0.024	46.099	0.002	0.002	0.000	0.000	0.000	0.000
234	A	254	HIS	1	0.755	0.827	39.216	7.785	7.785	0.000	0.000	0.000	0.000
235	A	255	VAL	0	0.000	0.015	42.429	0.067	0.067	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.787	0.876	34.245	9.136	9.136	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.020	-0.011	37.926	0.155	0.155	0.000	0.000	0.000	0.000
238	A	258	LYS	1	0.805	0.875	31.093	9.817	9.817	0.000	0.000	0.000	0.000
239	A	259	SER	0	-0.068	-0.035	35.926	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	260	ILE	0	-0.011	-0.010	38.035	0.280	0.280	0.000	0.000	0.000	0.000
241	A	261	HIS	0	-0.037	-0.016	40.929	0.027	0.027	0.000	0.000	0.000	0.000
242	A	262	ILE	0	-0.044	-0.014	41.587	0.145	0.145	0.000	0.000	0.000	0.000
243	A	263	GLU	-1	-0.887	-0.961	45.643	-6.363	-6.363	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.037	-0.028	49.021	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	265	GLU	-1	-0.918	-0.949	51.486	-5.712	-5.712	0.000	0.000	0.000	0.000
246	A	266	GLU	-1	-0.953	-0.973	54.401	-5.681	-5.681	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.957	-0.974	49.099	-6.783	-6.783	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.891	0.956	48.475	6.441	6.441	0.000	0.000	0.000	0.000
249	A	269	GLU	-1	-0.934	-0.969	44.789	-7.257	-7.257	0.000	0.000	0.000	0.000
250	A	270	VAL	0	-0.063	-0.032	40.199	0.025	0.025	0.000	0.000	0.000	0.000
251	A	271	ASP	-1	-0.899	-0.939	39.797	-8.255	-8.255	0.000	0.000	0.000	0.000
252	A	272	THR	0	0.014	-0.011	35.218	-0.089	-0.089	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.725	-0.856	30.839	-10.366	-10.366	0.000	0.000	0.000	0.000
254	A	274	GLY	0	-0.095	-0.053	33.914	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.918	-0.975	33.902	-9.248	-9.248	0.000	0.000	0.000	0.000
256	A	276	SER	0	0.004	0.014	35.396	0.034	0.034	0.000	0.000	0.000	0.000
257	A	277	SER	0	0.004	-0.002	37.833	0.163	0.163	0.000	0.000	0.000	0.000
258	A	278	LEU	0	-0.020	-0.001	37.628	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	279	HIS	1	0.904	0.936	41.784	7.136	7.136	0.000	0.000	0.000	0.000
260	A	280	THR	0	-0.047	0.002	44.861	-0.103	-0.103	0.000	0.000	0.000	0.000
261	A	281	PRO	0	0.045	0.018	46.672	0.090	0.090	0.000	0.000	0.000	0.000
262	A	282	CYS	0	-0.037	-0.022	40.490	-0.187	-0.187	0.000	0.000	0.000	0.000
263	A	283	GLN	0	0.006	0.017	39.311	0.300	0.300	0.000	0.000	0.000	0.000
264	A	284	ILE	0	-0.033	-0.041	35.816	-0.224	-0.224	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.807	-0.869	33.972	-8.636	-8.636	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.006	0.001	29.659	-0.159	-0.159	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.071	-0.030	26.862	0.011	0.011	0.000	0.000	0.000	0.000
268	A	288	GLN	0	0.027	-0.002	26.105	0.003	0.003	0.000	0.000	0.000	0.000
269	A	289	GLY	0	-0.022	-0.022	22.551	-0.299	-0.299	0.000	0.000	0.000	0.000
270	A	290	HIS	0	-0.051	-0.013	21.256	-0.795	-0.795	0.000	0.000	0.000	0.000
271	A	291	PHE	0	0.001	0.002	19.714	-0.621	-0.621	0.000	0.000	0.000	0.000
272	A	292	THR	0	0.065	0.037	15.250	-0.276	-0.276	0.000	0.000	0.000	0.000
273	A	293	MET	0	0.005	-0.002	17.018	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.009	0.001	12.593	-0.185	-0.185	0.000	0.000	0.000	0.000
275	A	295	TYR	0	-0.013	-0.017	16.506	1.489	1.489	0.000	0.000	0.000	0.000
276	A	296	ASN	0	0.001	-0.013	17.293	-1.187	-1.187	0.000	0.000	0.000	0.000
277	A	297	PRO	0	0.026	0.012	16.596	0.716	0.716	0.000	0.000	0.000	0.000
278	A	298	ALA	0	-0.054	-0.016	19.723	0.515	0.515	0.000	0.000	0.000	0.000
279	A	299	VAL	0	-0.069	-0.030	21.330	0.602	0.602	0.000	0.000	0.000	0.000
280	A	300	VAL	0	-0.036	0.004	21.684	0.433	0.433	0.000	0.000	0.000	0.000

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