FMO DATABASE

FMODB ID: 5351Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3795204.672499
FMO2-HF: Nuclear repulsion	3688077.141549
FMO2-HF: Total energy	-107127.53095
FMO2-MP2: Total energy	-107442.77943

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.
-278.404	-281.182	26	-12.655	-10.569	-0.145

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 : 0.837 / q_NPA : 0.907

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	0.816	0.884	1.829	-6.649	-6.345	9.853	-5.385	-4.772	-0.058
4	A	6	PHE	0	-0.022	-0.021	4.023	6.875	7.205	-0.001	-0.055	-0.275	0.000
5	A	7	GLU	-1	-0.891	-0.921	1.681	-134.715	-138.251	16.144	-7.197	-5.411	-0.087
6	A	8	LYS	1	0.795	0.880	3.613	37.913	38.037	0.004	-0.018	-0.111	0.000
7	A	9	VAL	0	-0.007	0.006	7.416	1.440	1.440	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.016	0.000	10.064	1.653	1.653	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.034	-0.014	13.901	0.253	0.253	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.031	0.011	16.477	0.911	0.911	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.004	-0.005	19.930	0.055	0.055	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.035	0.015	22.596	0.607	0.607	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.067	-0.051	26.246	0.111	0.111	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.819	0.925	28.289	10.769	10.769	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.005	0.024	27.211	0.241	0.241	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.036	0.007	28.564	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.033	-0.013	29.327	0.150	0.150	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.017	-0.021	31.578	0.270	0.270	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.783	-0.853	30.868	-10.480	-10.480	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.052	0.020	25.726	-0.327	-0.327	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.042	0.031	26.486	-0.572	-0.572	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.037	-0.048	26.481	-0.526	-0.526	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.018	-0.012	25.855	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.025	0.004	21.811	-0.549	-0.549	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.037	-0.028	21.608	-0.781	-0.781	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.837	0.925	21.823	11.198	11.198	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.006	-0.009	19.156	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.030	0.016	16.930	-0.989	-0.989	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.002	0.005	15.987	-1.257	-1.257	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.010	-0.007	14.091	-0.958	-0.958	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.024	0.030	12.448	-1.448	-1.448	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.035	0.003	11.198	-2.382	-2.382	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.068	-0.026	11.428	-0.931	-0.931	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.045	-0.021	7.593	-0.439	-0.439	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.031	-0.013	6.448	-4.394	-4.394	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.004	-0.002	5.190	3.354	3.354	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.838	-0.892	7.254	-27.825	-27.825	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.018	0.006	8.650	-1.403	-1.403	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.031	0.025	11.315	1.678	1.678	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.002	-0.018	14.567	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.031	-0.002	17.758	0.763	0.763	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.047	0.024	20.912	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.001	0.007	24.267	0.233	0.233	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.807	0.905	25.907	12.525	12.525	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.885	-0.956	30.190	-9.483	-9.483	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.052	-0.034	30.134	-0.252	-0.252	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.046	0.014	29.506	0.220	0.220	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.767	-0.878	26.299	-11.697	-11.697	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.006	0.000	23.620	-0.575	-0.575	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.015	-0.011	23.048	-0.660	-0.660	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.825	0.911	24.087	10.477	10.477	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.000	-0.029	20.499	-0.230	-0.230	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.029	-0.008	19.303	-1.004	-1.004	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.027	-0.011	19.348	-0.494	-0.494	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.907	-0.932	20.452	-15.699	-15.699	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.017	-0.039	14.753	-0.690	-0.690	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.018	0.026	15.064	-1.581	-1.581	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.005	-0.001	14.644	-0.763	-0.763	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.775	0.883	12.961	17.139	17.139	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.039	-0.020	9.865	-1.336	-1.336	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.797	-0.890	6.282	-43.471	-43.471	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.081	-0.039	9.290	1.762	1.762	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.019	0.012	11.337	0.178	0.178	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.001	-0.007	12.639	0.541	0.541	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.013	0.005	16.499	0.479	0.479	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.039	-0.012	20.284	0.291	0.291	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.040	-0.009	22.242	0.382	0.382	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.024	0.028	25.682	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.796	-0.906	27.842	-10.943	-10.943	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.067	0.041	28.907	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.020	0.005	24.891	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.040	0.018	23.862	-0.534	-0.534	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.022	0.024	25.026	-0.444	-0.444	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.775	-0.861	26.331	-11.784	-11.784	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.042	-0.029	21.369	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.026	-0.013	22.751	-0.481	-0.481	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.006	-0.035	24.597	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.029	-0.004	23.494	0.154	0.154	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.020	-0.011	18.143	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.005	0.010	21.640	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.018	-0.004	24.289	0.118	0.118	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.039	0.002	20.400	0.194	0.194	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.882	-0.938	21.743	-13.497	-13.497	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.069	-0.034	15.533	-0.587	-0.587	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.818	0.893	16.748	16.258	16.258	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.013	0.020	12.909	-0.631	-0.631	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.004	0.005	11.538	1.532	1.532	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.003	0.010	13.646	-0.374	-0.374	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.019	-0.004	15.095	0.068	0.068	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.008	0.002	17.125	0.524	0.524	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.001	-0.003	17.567	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.034	-0.014	21.554	0.336	0.336	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.063	0.014	25.368	0.134	0.134	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.016	0.003	27.466	0.349	0.349	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.012	0.003	30.769	-0.169	-0.169	0.000	0.000	0.000	0.000
96	A	98	CYS	0	-0.057	-0.012	32.620	0.168	0.168	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.012	-0.035	27.008	-0.271	-0.271	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.711	-0.822	27.835	-10.328	-10.328	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.085	0.027	22.882	-0.146	-0.146	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.039	-0.031	23.600	-0.448	-0.448	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.812	0.901	24.431	10.159	10.159	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.001	0.010	25.881	0.182	0.182	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.020	0.021	20.313	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.022	0.007	22.113	-0.596	-0.596	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.027	-0.014	20.391	-0.202	-0.202	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.015	-0.009	20.815	0.734	0.734	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.053	0.011	23.754	0.130	0.130	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.007	0.009	24.567	0.086	0.086	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.057	0.018	23.010	-0.463	-0.463	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.040	0.029	20.692	-0.740	-0.740	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.849	-0.918	18.993	-14.717	-14.717	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.001	0.016	18.535	-0.700	-0.700	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.018	0.010	17.053	-0.984	-0.984	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.820	0.880	14.506	13.362	13.362	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.022	-0.006	13.806	-0.875	-0.875	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.058	0.030	12.259	-1.011	-1.011	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.026	-0.007	9.357	-2.388	-2.388	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.804	0.895	9.968	22.229	22.229	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.770	-0.852	6.504	-49.718	-49.718	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.014	0.027	10.855	-0.995	-0.995	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.001	-0.006	11.541	0.626	0.626	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.793	0.892	14.469	14.201	14.201	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.022	0.004	17.599	-0.505	-0.505	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.029	-0.026	19.398	0.429	0.429	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.768	-0.877	22.170	-12.763	-12.763	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.038	-0.017	23.566	0.085	0.085	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.038	0.030	26.595	0.160	0.160	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.919	0.952	29.138	10.768	10.768	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.041	0.018	32.551	0.216	0.216	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.004	-0.018	36.177	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.029	-0.005	34.430	0.073	0.073	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.025	0.042	32.356	-0.557	-0.557	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.015	-0.021	28.234	-0.136	-0.136	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.041	-0.015	30.090	0.153	0.153	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.028	-0.014	23.772	-0.248	-0.248	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.039	-0.042	28.141	-0.418	-0.418	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.060	-0.052	30.684	0.122	0.122	0.000	0.000	0.000	0.000
138	A	140	TRP	0	0.115	0.061	34.264	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.013	-0.016	37.077	0.061	0.061	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.041	0.031	40.794	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.036	0.029	44.477	0.041	0.041	0.000	0.000	0.000	0.000
142	A	162	LYS	1	0.841	0.920	32.993	9.699	9.699	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.084	0.029	36.553	0.224	0.224	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.017	0.008	38.645	0.144	0.144	0.000	0.000	0.000	0.000
145	A	165	TYR	0	-0.021	-0.009	39.807	0.204	0.204	0.000	0.000	0.000	0.000
146	A	166	TYR	0	0.048	0.040	42.737	0.173	0.173	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.035	0.006	39.740	0.204	0.204	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.088	-0.043	43.957	0.201	0.201	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.027	-0.022	46.039	0.233	0.233	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.025	0.040	45.005	0.178	0.178	0.000	0.000	0.000	0.000
151	A	171	ARG	1	0.797	0.873	49.125	6.471	6.471	0.000	0.000	0.000	0.000
152	A	172	THR	0	0.048	0.032	52.487	0.089	0.089	0.000	0.000	0.000	0.000
153	A	173	VAL	0	-0.019	0.013	52.800	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.909	0.950	55.720	5.921	5.921	0.000	0.000	0.000	0.000
155	A	175	ASN	0	0.029	0.011	58.057	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.026	-0.031	58.761	0.081	0.081	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.923	-0.967	54.259	-5.968	-5.968	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.019	-0.021	53.353	-0.111	-0.111	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.064	-0.033	48.069	0.041	0.041	0.000	0.000	0.000	0.000
160	A	180	PRO	0	0.069	0.051	52.999	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.057	-0.034	47.594	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.840	0.921	50.091	6.262	6.262	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.018	-0.015	44.300	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	184	THR	0	-0.042	-0.024	45.326	0.104	0.104	0.000	0.000	0.000	0.000
165	A	185	TYR	0	0.029	-0.018	41.762	-0.203	-0.203	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.790	-0.880	38.770	-8.422	-8.422	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.031	-0.010	41.705	0.075	0.075	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.055	-0.015	44.658	0.343	0.343	0.000	0.000	0.000	0.000
169	A	189	VAL	0	0.032	0.000	46.711	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.069	-0.058	48.086	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.865	-0.924	50.055	-6.093	-6.093	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.774	-0.856	52.026	-6.040	-6.040	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.854	-0.902	53.391	-5.864	-5.864	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.036	-0.015	49.412	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	195	VAL	0	0.001	-0.012	49.951	0.091	0.091	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.072	-0.033	43.365	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	197	VAL	0	0.030	0.019	43.689	0.039	0.039	0.000	0.000	0.000	0.000
178	A	198	MET	0	-0.038	-0.019	38.391	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	199	VAL	0	0.035	0.017	35.874	0.082	0.082	0.000	0.000	0.000	0.000
180	A	200	GLY	0	-0.021	-0.006	34.755	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	201	ASN	0	-0.036	-0.040	27.413	0.136	0.136	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.025	0.017	29.184	-0.479	-0.479	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.781	-0.887	28.697	-10.694	-10.694	0.000	0.000	0.000	0.000
184	A	204	TYR	0	-0.076	-0.042	29.330	0.360	0.360	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.007	0.015	32.610	-0.122	-0.122	0.000	0.000	0.000	0.000
186	A	206	GLY	0	0.033	0.015	34.695	0.293	0.293	0.000	0.000	0.000	0.000
187	A	207	GLY	0	-0.052	-0.037	32.750	0.156	0.156	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.013	0.009	33.567	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	209	PRO	0	-0.005	-0.018	34.015	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	210	SER	0	-0.011	-0.008	34.349	0.364	0.364	0.000	0.000	0.000	0.000
191	A	211	PHE	0	0.017	0.006	36.057	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	212	ILE	0	-0.002	0.010	36.881	0.214	0.214	0.000	0.000	0.000	0.000
193	A	213	PRO	0	0.002	0.004	37.221	-0.290	-0.290	0.000	0.000	0.000	0.000
194	A	214	ASN	0	-0.022	-0.018	34.033	-0.275	-0.275	0.000	0.000	0.000	0.000
195	A	215	VAL	0	0.021	0.041	32.542	-0.155	-0.155	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.754	0.874	29.209	10.589	10.589	0.000	0.000	0.000	0.000
197	A	217	CYS	0	0.007	0.017	25.608	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	218	ASP	-1	-0.788	-0.896	23.961	-13.582	-13.582	0.000	0.000	0.000	0.000
199	A	219	ASP	-1	-0.804	-0.862	25.907	-10.308	-10.308	0.000	0.000	0.000	0.000
200	A	220	GLY	0	-0.003	-0.003	28.520	0.235	0.235	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.118	-0.074	29.709	0.388	0.388	0.000	0.000	0.000	0.000
202	A	222	LEU	0	0.027	0.018	31.894	-0.241	-0.241	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.757	-0.862	34.353	-8.888	-8.888	0.000	0.000	0.000	0.000
204	A	224	ILE	0	0.006	0.013	36.982	0.006	0.006	0.000	0.000	0.000	0.000
205	A	225	PHE	0	0.000	-0.020	40.207	0.062	0.062	0.000	0.000	0.000	0.000
206	A	226	VAL	0	-0.009	0.004	42.195	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	227	VAL	0	-0.011	0.002	45.814	0.048	0.048	0.000	0.000	0.000	0.000
208	A	228	LYS	1	0.886	0.948	48.397	6.231	6.231	0.000	0.000	0.000	0.000
209	A	229	SER	0	0.017	-0.002	52.004	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	230	THR	0	-0.047	-0.043	55.025	0.018	0.018	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.024	0.025	51.479	0.020	0.020	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.002	-0.006	50.951	-0.139	-0.139	0.000	0.000	0.000	0.000
213	A	233	GLN	0	-0.105	-0.069	51.308	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.095	0.046	50.273	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.053	0.022	43.403	-0.152	-0.152	0.000	0.000	0.000	0.000
216	A	236	LYS	1	0.832	0.907	46.546	6.003	6.003	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.881	-0.918	47.644	-6.495	-6.495	0.000	0.000	0.000	0.000
218	A	238	TYR	0	-0.006	-0.014	43.141	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.026	-0.006	42.687	-0.245	-0.245	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.036	-0.019	40.648	0.127	0.127	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.803	0.900	40.250	7.084	7.084	0.000	0.000	0.000	0.000
222	A	242	LYS	1	0.882	0.941	31.649	10.020	10.020	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.018	0.014	37.754	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.062	-0.039	33.533	-0.334	-0.334	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.872	-0.937	38.994	-7.981	-7.981	0.000	0.000	0.000	0.000
226	A	246	ASP	-1	-0.776	-0.852	42.454	-7.623	-7.623	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.067	-0.049	44.995	0.053	0.053	0.000	0.000	0.000	0.000
228	A	248	ASN	0	-0.017	-0.019	48.621	0.085	0.085	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.855	-0.923	48.324	-6.648	-6.648	0.000	0.000	0.000	0.000
230	A	250	ASN	0	-0.064	-0.027	50.531	0.078	0.078	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.839	-0.907	52.166	-5.945	-5.945	0.000	0.000	0.000	0.000
232	A	252	ILE	0	-0.024	-0.022	45.896	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.012	0.011	45.373	0.037	0.037	0.000	0.000	0.000	0.000
234	A	254	HIS	1	0.753	0.822	38.493	7.991	7.991	0.000	0.000	0.000	0.000
235	A	255	VAL	0	-0.002	0.009	41.612	0.081	0.081	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.772	0.875	33.612	9.406	9.406	0.000	0.000	0.000	0.000
237	A	257	ALA	0	0.000	0.000	37.099	0.173	0.173	0.000	0.000	0.000	0.000
238	A	258	LYS	1	0.799	0.871	30.597	10.041	10.041	0.000	0.000	0.000	0.000
239	A	259	SER	0	-0.069	-0.041	35.247	-0.097	-0.097	0.000	0.000	0.000	0.000
240	A	260	ILE	0	0.005	-0.011	37.346	0.258	0.258	0.000	0.000	0.000	0.000
241	A	261	HIS	0	-0.046	-0.029	40.361	0.040	0.040	0.000	0.000	0.000	0.000
242	A	262	ILE	0	-0.029	-0.007	40.950	0.119	0.119	0.000	0.000	0.000	0.000
243	A	263	GLU	-1	-0.853	-0.939	44.927	-6.431	-6.431	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.014	-0.020	48.371	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	265	GLU	-1	-0.918	-0.953	51.035	-5.809	-5.809	0.000	0.000	0.000	0.000
246	A	266	GLU	-1	-0.947	-0.971	53.085	-5.839	-5.839	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.914	-0.952	48.456	-6.869	-6.869	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.865	0.941	48.059	6.390	6.390	0.000	0.000	0.000	0.000
249	A	269	GLU	-1	-0.935	-0.970	44.198	-7.392	-7.392	0.000	0.000	0.000	0.000
250	A	270	VAL	0	-0.048	-0.019	39.411	0.039	0.039	0.000	0.000	0.000	0.000
251	A	271	ASP	-1	-0.868	-0.923	39.091	-8.491	-8.491	0.000	0.000	0.000	0.000
252	A	272	THR	0	-0.009	-0.018	34.302	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.748	-0.878	29.925	-10.658	-10.658	0.000	0.000	0.000	0.000
254	A	274	GLY	0	-0.039	-0.035	32.934	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.909	-0.941	32.986	-9.540	-9.540	0.000	0.000	0.000	0.000
256	A	276	SER	0	0.020	0.012	34.940	0.050	0.050	0.000	0.000	0.000	0.000
257	A	277	SER	0	0.018	0.006	36.874	0.175	0.175	0.000	0.000	0.000	0.000
258	A	278	LEU	0	-0.025	-0.007	36.805	-0.079	-0.079	0.000	0.000	0.000	0.000
259	A	279	HIS	1	0.870	0.926	41.098	7.226	7.226	0.000	0.000	0.000	0.000
260	A	280	THR	0	0.002	0.020	43.849	-0.130	-0.130	0.000	0.000	0.000	0.000
261	A	281	PRO	0	0.016	0.015	45.904	0.090	0.090	0.000	0.000	0.000	0.000
262	A	282	CYS	0	-0.039	-0.026	39.915	-0.176	-0.176	0.000	0.000	0.000	0.000
263	A	283	GLN	0	0.014	0.032	38.895	0.259	0.259	0.000	0.000	0.000	0.000
264	A	284	ILE	0	-0.027	-0.039	35.521	-0.193	-0.193	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.815	-0.865	33.738	-8.781	-8.781	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.005	-0.001	29.116	-0.187	-0.187	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.045	-0.012	26.361	0.008	0.008	0.000	0.000	0.000	0.000
268	A	288	GLN	0	0.034	0.013	25.814	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	289	GLY	0	-0.032	-0.027	22.139	-0.201	-0.201	0.000	0.000	0.000	0.000
270	A	290	HIS	0	-0.050	-0.014	20.795	-0.942	-0.942	0.000	0.000	0.000	0.000
271	A	291	PHE	0	-0.007	0.002	19.038	-0.546	-0.546	0.000	0.000	0.000	0.000
272	A	292	THR	0	0.047	0.022	13.646	0.597	0.597	0.000	0.000	0.000	0.000
273	A	293	MET	0	0.002	-0.004	16.275	0.063	0.063	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.028	-0.011	11.883	-0.302	-0.302	0.000	0.000	0.000	0.000
275	A	295	TYR	0	-0.002	-0.006	15.854	1.509	1.509	0.000	0.000	0.000	0.000
276	A	296	ASN	0	0.009	-0.002	17.748	-1.193	-1.193	0.000	0.000	0.000	0.000
277	A	297	PRO	0	0.021	0.019	16.611	0.879	0.879	0.000	0.000	0.000	0.000
278	A	298	ALA	0	-0.051	-0.012	19.932	0.561	0.561	0.000	0.000	0.000	0.000
279	A	299	VAL	0	-0.065	-0.026	21.755	0.581	0.581	0.000	0.000	0.000	0.000
280	A	300	VAL	0	-0.043	-0.022	22.318	0.351	0.351	0.000	0.000	0.000	0.000

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