FMO DATABASE

FMODB ID: KG3M3

Calculation Name: 1S2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S2M

Chain ID: A

ChEMBL ID:

UniProt ID: P39517

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	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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6286591.651704
FMO2-HF: Nuclear repulsion	6136545.07676
FMO2-HF: Total energy	-150046.574944
FMO2-MP2: Total energy	-150483.699879

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:46:ASN)

Summations of interaction energy for fragment #1(A:46:ASN)

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.
-78.383	-78.809	28.589	-14.145	-14.019	-0.091

Interaction energy analysis for fragmet #1(A:46:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.018

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	48	PHE	0	-0.023	-0.022	3.891	-4.588	-2.666	-0.002	-0.963	-0.958	0.005
4	A	49	GLU	-1	-0.910	-0.957	5.280	-2.697	-2.697	0.000	0.000	0.000	0.000
5	A	50	ASP	-1	-0.783	-0.876	1.778	-44.722	-50.064	21.282	-9.059	-6.881	-0.114
6	A	51	PHE	0	-0.091	-0.044	5.057	1.212	1.304	-0.001	-0.004	-0.088	0.000
7	A	52	TYR	0	-0.038	-0.013	7.955	0.849	0.849	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.017	0.002	10.490	0.424	0.424	0.000	0.000	0.000	0.000
9	A	54	LYS	1	0.834	0.898	12.711	0.846	0.846	0.000	0.000	0.000	0.000
10	A	55	ARG	1	0.923	0.953	14.751	0.541	0.541	0.000	0.000	0.000	0.000
11	A	56	GLU	-1	-0.807	-0.912	15.648	-0.676	-0.676	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.018	-0.014	14.430	0.113	0.113	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.001	0.004	9.751	0.083	0.083	0.000	0.000	0.000	0.000
14	A	59	MET	0	-0.025	-0.006	12.930	0.177	0.177	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.019	0.021	15.281	0.141	0.141	0.000	0.000	0.000	0.000
16	A	61	ILE	0	-0.016	-0.019	10.748	0.110	0.110	0.000	0.000	0.000	0.000
17	A	62	PHE	0	-0.005	-0.008	7.507	0.272	0.272	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.779	-0.857	12.773	0.071	0.071	0.000	0.000	0.000	0.000
19	A	64	ALA	0	-0.056	-0.014	15.900	0.074	0.074	0.000	0.000	0.000	0.000
20	A	65	GLY	0	0.004	0.001	13.359	0.028	0.028	0.000	0.000	0.000	0.000
21	A	66	PHE	0	-0.085	-0.054	11.062	0.285	0.285	0.000	0.000	0.000	0.000
22	A	67	GLU	-1	-0.796	-0.883	5.337	7.269	7.411	-0.001	-0.003	-0.138	0.000
23	A	68	LYS	1	0.847	0.900	2.001	-30.128	-29.759	5.200	-2.320	-3.249	0.032
24	A	69	PRO	0	-0.012	0.014	4.219	0.570	0.746	-0.001	-0.027	-0.148	0.000
25	A	70	SER	0	-0.016	-0.024	6.802	0.240	0.240	0.000	0.000	0.000	0.000
26	A	71	PRO	0	0.037	0.000	9.140	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	72	ILE	0	-0.009	0.002	10.571	-0.141	-0.141	0.000	0.000	0.000	0.000
28	A	73	GLN	0	-0.023	-0.022	9.759	-0.158	-0.158	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.783	-0.872	4.585	-2.384	-2.286	-0.001	-0.007	-0.089	0.000
30	A	75	GLU	-1	-0.845	-0.895	7.915	-0.696	-0.696	0.000	0.000	0.000	0.000
31	A	76	ALA	0	0.005	-0.014	11.012	0.000	0.000	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.007	0.014	9.699	0.103	0.103	0.000	0.000	0.000	0.000
33	A	78	PRO	0	0.052	0.025	8.794	0.102	0.102	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.007	0.024	11.625	0.158	0.158	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.029	0.013	14.827	0.105	0.105	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.002	-0.006	13.257	0.138	0.138	0.000	0.000	0.000	0.000
37	A	82	THR	0	-0.049	-0.039	15.065	0.091	0.091	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.030	-0.011	17.428	0.076	0.076	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.814	0.911	19.069	0.603	0.603	0.000	0.000	0.000	0.000
40	A	85	ASP	-1	-0.699	-0.841	20.438	-0.440	-0.440	0.000	0.000	0.000	0.000
41	A	86	ILE	0	-0.059	-0.033	16.487	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	87	LEU	0	0.004	0.013	20.783	0.034	0.034	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.022	0.004	18.778	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	89	ARG	1	0.761	0.864	20.643	0.162	0.162	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.028	-0.014	18.997	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.868	0.944	17.842	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.019	-0.010	19.679	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.014	0.006	19.021	0.023	0.023	0.000	0.000	0.000	0.000
49	A	94	THR	0	-0.040	-0.035	15.300	0.028	0.028	0.000	0.000	0.000	0.000
50	A	95	GLY	0	0.045	0.022	14.244	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.791	0.894	15.209	0.080	0.080	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.036	0.021	17.037	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	98	ALA	0	0.031	0.014	13.770	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	99	ALA	0	-0.023	-0.003	13.166	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	100	PHE	0	0.051	0.030	14.185	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.016	0.009	17.353	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	102	ILE	0	0.025	0.022	11.808	0.029	0.029	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.027	0.010	14.041	0.001	0.001	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.024	-0.027	16.426	0.064	0.064	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.032	-0.012	17.703	0.039	0.039	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.774	-0.880	15.378	-1.245	-1.245	0.000	0.000	0.000	0.000
62	A	107	LYS	1	0.825	0.928	17.907	0.837	0.837	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.020	-0.002	20.759	0.056	0.056	0.000	0.000	0.000	0.000
64	A	109	LYS	1	0.920	0.953	23.223	0.434	0.434	0.000	0.000	0.000	0.000
65	A	110	PRO	0	0.011	0.000	24.577	0.040	0.040	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.932	0.963	27.659	0.389	0.389	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.007	0.033	29.788	0.017	0.017	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.018	0.018	31.182	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.848	0.917	32.214	0.259	0.259	0.000	0.000	0.000	0.000
70	A	115	ILE	0	0.014	0.010	30.493	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	116	GLN	0	0.008	0.008	26.970	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	117	ALA	0	-0.017	-0.009	24.730	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.017	0.009	26.694	0.027	0.027	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.037	-0.018	22.774	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	120	MET	0	-0.006	0.012	26.630	0.026	0.026	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.022	-0.009	26.455	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	122	PRO	0	0.038	0.010	28.896	0.010	0.010	0.000	0.000	0.000	0.000
78	A	123	THR	0	-0.066	-0.054	31.098	0.005	0.005	0.000	0.000	0.000	0.000
79	A	124	ARG	1	0.959	0.969	31.232	0.078	0.078	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.807	-0.896	30.494	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.045	0.028	24.195	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	127	ALA	0	0.022	0.028	26.329	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.007	-0.011	27.466	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	129	GLN	0	0.013	0.006	24.223	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	130	THR	0	0.011	-0.010	22.372	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	131	SER	0	-0.025	-0.018	22.820	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	132	GLN	0	-0.008	0.005	21.496	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	133	VAL	0	0.028	0.026	17.864	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.012	-0.016	19.934	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.840	0.905	21.690	0.164	0.164	0.000	0.000	0.000	0.000
91	A	136	THR	0	-0.035	-0.021	19.784	0.023	0.023	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.003	-0.005	14.699	0.002	0.002	0.000	0.000	0.000	0.000
93	A	138	GLY	0	0.033	0.009	17.953	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.789	0.893	20.402	0.162	0.162	0.000	0.000	0.000	0.000
95	A	140	HIS	0	-0.045	-0.037	18.979	0.029	0.029	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.058	-0.020	19.935	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.007	0.001	22.498	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.034	-0.006	21.830	0.013	0.013	0.000	0.000	0.000	0.000
99	A	144	SER	0	0.024	-0.001	25.894	0.031	0.031	0.000	0.000	0.000	0.000
100	A	145	CYS	0	-0.025	-0.012	26.153	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	146	MET	0	-0.004	0.022	28.299	0.023	0.023	0.000	0.000	0.000	0.000
102	A	147	VAL	0	-0.013	-0.016	29.317	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	148	THR	0	-0.037	-0.030	31.840	0.015	0.015	0.000	0.000	0.000	0.000
104	A	149	THR	0	0.005	-0.016	33.289	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.030	0.027	36.153	0.006	0.006	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.027	0.015	38.116	0.000	0.000	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.023	-0.011	37.636	0.002	0.002	0.000	0.000	0.000	0.000
108	A	153	ASN	0	0.018	0.002	40.982	0.001	0.001	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.027	0.019	42.185	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	155	ARG	1	0.919	0.946	43.109	0.068	0.068	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.789	-0.887	41.594	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.759	-0.850	37.651	-0.131	-0.131	0.000	0.000	0.000	0.000
113	A	158	ILE	0	-0.016	-0.019	39.515	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	159	LEU	0	-0.040	-0.007	41.937	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	160	ARG	1	0.825	0.894	33.280	0.173	0.173	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.003	-0.014	35.608	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	162	ASN	0	-0.060	-0.010	38.679	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.899	-0.935	37.199	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	164	THR	0	-0.022	-0.025	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.034	-0.017	31.099	0.007	0.007	0.000	0.000	0.000	0.000
121	A	166	HIS	0	0.014	0.046	27.377	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	167	ILE	0	0.000	0.000	23.261	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	168	LEU	0	0.017	0.009	27.507	0.025	0.025	0.000	0.000	0.000	0.000
124	A	169	VAL	0	0.014	-0.001	26.280	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	170	GLY	0	0.041	0.009	29.021	0.021	0.021	0.000	0.000	0.000	0.000
126	A	171	THR	0	-0.006	0.011	31.443	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.055	0.006	33.295	0.002	0.002	0.000	0.000	0.000	0.000
128	A	173	GLY	0	0.032	0.019	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	174	ARG	1	0.830	0.897	37.347	0.106	0.106	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.044	0.023	33.176	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.022	0.014	36.534	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.835	-0.865	39.187	-0.107	-0.107	0.000	0.000	0.000	0.000
133	A	178	LEU	0	0.023	-0.001	37.573	0.001	0.001	0.000	0.000	0.000	0.000
134	A	179	ALA	0	-0.003	0.014	37.704	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	180	SER	0	-0.048	-0.038	39.691	0.003	0.003	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.797	0.861	43.224	0.106	0.106	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.911	0.953	42.049	0.154	0.154	0.000	0.000	0.000	0.000
138	A	183	VAL	0	0.009	0.018	40.583	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.002	0.000	36.203	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	185	ASP	-1	-0.798	-0.878	37.820	-0.213	-0.213	0.000	0.000	0.000	0.000
141	A	186	LEU	0	-0.024	-0.027	32.588	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	187	SER	0	0.024	-0.015	33.821	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.811	-0.905	31.707	-0.297	-0.297	0.000	0.000	0.000	0.000
144	A	189	CYS	0	-0.103	-0.013	29.003	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	190	SER	0	-0.025	-0.040	27.536	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	191	LEU	0	-0.047	-0.004	21.348	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	192	PHE	0	0.036	0.005	25.507	0.031	0.031	0.000	0.000	0.000	0.000
148	A	193	ILE	0	0.016	0.006	21.043	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	194	MET	0	-0.020	0.000	24.441	0.037	0.037	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.775	-0.886	22.806	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.812	-0.920	24.681	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	197	ALA	0	0.045	0.013	26.552	0.017	0.017	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.749	-0.860	28.499	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	199	LYS	1	0.806	0.898	28.507	0.111	0.111	0.000	0.000	0.000	0.000
155	A	200	MET	0	-0.059	-0.008	28.575	0.005	0.005	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.004	0.003	30.588	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.003	0.006	34.294	0.002	0.002	0.000	0.000	0.000	0.000
158	A	203	ARG	1	0.939	0.940	37.060	0.075	0.075	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.813	-0.875	39.441	-0.088	-0.088	0.000	0.000	0.000	0.000
160	A	205	PHE	0	-0.002	0.000	36.180	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	206	LYS	1	0.771	0.880	36.013	0.138	0.138	0.000	0.000	0.000	0.000
162	A	207	THR	0	0.008	-0.008	37.212	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	208	ILE	0	0.022	0.018	37.800	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.008	0.004	32.270	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.776	-0.869	35.185	-0.172	-0.172	0.000	0.000	0.000	0.000
166	A	211	GLN	0	0.030	0.020	36.950	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.008	-0.010	33.463	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	213	LEU	0	-0.051	-0.030	31.139	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	214	SER	0	-0.053	-0.019	34.693	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	215	PHE	0	-0.031	-0.018	36.850	0.007	0.007	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.047	-0.003	30.616	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	217	PRO	0	0.010	0.029	31.358	0.012	0.012	0.000	0.000	0.000	0.000
173	A	218	PRO	0	0.023	0.003	32.722	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	219	THR	0	-0.025	-0.011	29.655	0.000	0.000	0.000	0.000	0.000	0.000
175	A	220	HIS	1	0.840	0.921	27.977	0.305	0.305	0.000	0.000	0.000	0.000
176	A	221	GLN	0	0.004	0.004	19.310	0.003	0.003	0.000	0.000	0.000	0.000
177	A	222	SER	0	-0.011	-0.023	24.480	0.026	0.026	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.044	-0.014	18.677	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.006	-0.010	22.149	0.028	0.028	0.000	0.000	0.000	0.000
180	A	225	PHE	0	0.017	0.007	17.120	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.012	-0.022	22.616	0.029	0.029	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.003	0.014	23.832	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	228	THR	0	-0.070	-0.052	25.789	0.012	0.012	0.000	0.000	0.000	0.000
184	A	229	PHE	0	0.074	0.024	24.075	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.069	0.045	30.020	0.004	0.004	0.000	0.000	0.000	0.000
186	A	231	LEU	0	0.049	0.021	33.589	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.035	-0.034	35.703	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	233	VAL	0	0.032	0.036	29.328	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	234	LYS	1	0.840	0.888	30.080	0.116	0.116	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.791	-0.865	32.328	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	236	PHE	0	0.058	0.004	30.062	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	237	MET	0	-0.033	-0.007	28.044	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	238	VAL	0	0.008	0.006	30.336	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.776	0.879	32.376	0.149	0.149	0.000	0.000	0.000	0.000
195	A	240	HIS	1	0.766	0.852	31.779	0.207	0.207	0.000	0.000	0.000	0.000
196	A	241	LEU	0	0.009	0.025	25.381	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.028	0.010	27.297	0.018	0.018	0.000	0.000	0.000	0.000
198	A	243	LYS	1	0.931	0.972	25.032	0.339	0.339	0.000	0.000	0.000	0.000
199	A	244	PRO	0	0.061	0.035	23.267	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	245	TYR	0	-0.094	-0.070	15.041	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.904	-0.967	20.365	-0.274	-0.274	0.000	0.000	0.000	0.000
202	A	247	ILE	0	0.019	0.021	15.077	0.024	0.024	0.000	0.000	0.000	0.000
203	A	248	ASN	0	0.002	-0.019	16.347	0.082	0.082	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.026	0.012	20.205	0.043	0.043	0.000	0.000	0.000	0.000
205	A	250	MET	0	-0.032	0.002	23.507	0.021	0.021	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.726	-0.818	25.442	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.888	-0.938	27.476	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.058	-0.013	22.571	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	254	THR	0	0.033	0.008	25.509	0.013	0.013	0.000	0.000	0.000	0.000
210	A	255	LEU	0	0.051	0.017	25.995	0.012	0.012	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.969	0.987	28.360	0.000	0.000	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.030	0.015	27.364	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.035	-0.007	24.039	0.016	0.016	0.000	0.000	0.000	0.000
214	A	259	THR	0	0.055	0.032	27.968	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	260	GLN	0	0.007	0.015	29.905	0.020	0.020	0.000	0.000	0.000	0.000
216	A	261	TYR	0	0.062	0.028	31.918	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	262	TYR	0	-0.040	-0.024	32.947	0.013	0.013	0.000	0.000	0.000	0.000
218	A	263	ALA	0	0.025	0.011	34.589	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	264	PHE	0	-0.013	-0.007	36.289	0.005	0.005	0.000	0.000	0.000	0.000
220	A	265	VAL	0	-0.014	-0.007	35.155	0.004	0.004	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.808	-0.895	38.641	0.169	0.169	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.741	-0.861	34.161	0.241	0.241	0.000	0.000	0.000	0.000
223	A	268	ARG	1	0.867	0.906	35.661	-0.155	-0.155	0.000	0.000	0.000	0.000
224	A	269	GLN	0	0.030	0.017	36.571	0.009	0.009	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.817	0.932	32.161	-0.210	-0.210	0.000	0.000	0.000	0.000
226	A	271	LEU	0	0.023	0.006	29.199	0.009	0.009	0.000	0.000	0.000	0.000
227	A	272	HIS	0	0.051	0.026	31.398	0.019	0.019	0.000	0.000	0.000	0.000
228	A	273	CYS	0	-0.026	0.014	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	274	LEU	0	0.046	0.019	25.992	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	275	ASN	0	0.037	0.026	29.248	0.030	0.030	0.000	0.000	0.000	0.000
231	A	276	THR	0	-0.021	-0.020	30.311	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	277	LEU	0	0.001	0.004	29.936	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	278	PHE	0	0.024	-0.013	22.802	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	279	SER	0	-0.047	-0.004	27.600	0.006	0.006	0.000	0.000	0.000	0.000
235	A	280	LYS	1	0.886	0.937	30.093	-0.244	-0.244	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.028	-0.007	27.446	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	282	GLN	0	0.039	0.022	25.780	0.013	0.013	0.000	0.000	0.000	0.000
238	A	283	ILE	0	-0.035	-0.018	20.948	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	284	ASN	0	-0.013	0.009	17.564	0.059	0.059	0.000	0.000	0.000	0.000
240	A	285	GLN	0	-0.030	-0.040	12.520	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	286	ALA	0	-0.007	-0.004	18.215	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.005	-0.001	16.226	0.073	0.073	0.000	0.000	0.000	0.000
243	A	288	ILE	0	-0.019	-0.003	19.899	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	289	PHE	0	0.050	0.015	20.397	0.029	0.029	0.000	0.000	0.000	0.000
245	A	290	CYS	0	-0.027	-0.011	24.031	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	291	ASN	0	-0.006	-0.029	25.733	0.004	0.004	0.000	0.000	0.000	0.000
247	A	292	SER	0	-0.008	-0.009	27.384	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	293	THR	0	0.065	0.029	23.735	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	294	ASN	0	0.067	0.036	24.882	0.049	0.049	0.000	0.000	0.000	0.000
250	A	295	ARG	1	0.717	0.804	27.346	-0.236	-0.236	0.000	0.000	0.000	0.000
251	A	296	VAL	0	0.002	0.013	20.967	0.010	0.010	0.000	0.000	0.000	0.000
252	A	297	GLU	-1	-0.803	-0.875	21.978	0.563	0.563	0.000	0.000	0.000	0.000
253	A	298	LEU	0	-0.015	-0.012	23.786	0.021	0.021	0.000	0.000	0.000	0.000
254	A	299	LEU	0	-0.042	-0.011	25.178	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	300	ALA	0	0.043	0.014	20.656	0.008	0.008	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.821	0.905	22.662	-0.484	-0.484	0.000	0.000	0.000	0.000
257	A	302	LYS	1	0.974	0.984	24.627	-0.333	-0.333	0.000	0.000	0.000	0.000
258	A	303	ILE	0	-0.001	-0.012	21.606	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	304	THR	0	-0.010	-0.017	21.413	0.033	0.033	0.000	0.000	0.000	0.000
260	A	305	ASP	-1	-0.834	-0.892	23.283	0.505	0.505	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.064	-0.026	26.836	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	307	GLY	0	0.038	0.032	24.503	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	308	TYR	0	-0.086	-0.067	22.256	0.036	0.036	0.000	0.000	0.000	0.000
264	A	309	SER	0	-0.013	-0.012	17.344	0.016	0.016	0.000	0.000	0.000	0.000
265	A	310	CYS	0	-0.042	-0.015	16.896	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.070	0.036	10.390	0.173	0.173	0.000	0.000	0.000	0.000
267	A	312	TYR	0	-0.019	-0.045	15.756	-0.107	-0.107	0.000	0.000	0.000	0.000
268	A	313	SER	0	0.038	0.011	14.192	0.063	0.063	0.000	0.000	0.000	0.000
269	A	314	HIS	0	-0.013	-0.038	16.679	-0.119	-0.119	0.000	0.000	0.000	0.000
270	A	315	ALA	0	0.010	-0.002	18.946	0.023	0.023	0.000	0.000	0.000	0.000
271	A	316	ARG	1	0.893	0.948	20.912	-0.300	-0.300	0.000	0.000	0.000	0.000
272	A	317	MET	0	-0.029	0.029	15.237	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	318	LYS	1	0.877	0.919	16.048	-0.762	-0.762	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.004	-0.014	12.418	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	320	GLN	0	0.082	0.036	11.032	0.076	0.076	0.000	0.000	0.000	0.000
276	A	321	GLU	-1	-0.774	-0.863	10.429	1.140	1.140	0.000	0.000	0.000	0.000
277	A	322	ARG	1	0.785	0.866	11.740	-0.211	-0.211	0.000	0.000	0.000	0.000
278	A	323	ASN	0	0.017	0.003	7.887	0.075	0.075	0.000	0.000	0.000	0.000
279	A	324	LYS	1	0.870	0.940	6.989	-4.547	-4.547	0.000	0.000	0.000	0.000
280	A	325	VAL	0	0.016	0.009	7.662	0.437	0.437	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.033	-0.020	7.419	0.085	0.085	0.000	0.000	0.000	0.000
282	A	327	HIS	0	0.005	-0.004	2.634	-1.008	0.476	1.994	-1.547	-1.931	-0.013
283	A	328	GLU	-1	-0.789	-0.865	5.756	5.373	5.373	0.000	0.000	0.000	0.000
284	A	329	PHE	0	-0.007	-0.012	7.169	-0.269	-0.269	0.000	0.000	0.000	0.000
285	A	330	ARG	1	0.800	0.878	4.503	-0.046	0.029	-0.001	-0.004	-0.070	0.000
286	A	331	GLN	0	-0.033	-0.024	3.145	0.134	0.692	0.120	-0.211	-0.467	-0.001
287	A	332	GLY	0	0.015	0.016	7.637	-0.072	-0.072	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.812	0.901	5.685	-6.202	-6.202	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.043	-0.003	11.251	-0.141	-0.141	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.984	1.011	14.379	-0.655	-0.655	0.000	0.000	0.000	0.000
291	A	336	THR	0	-0.020	-0.025	16.898	-0.101	-0.101	0.000	0.000	0.000	0.000
292	A	337	LEU	0	0.016	0.029	13.739	0.103	0.103	0.000	0.000	0.000	0.000
293	A	338	VAL	0	0.009	0.009	17.139	-0.096	-0.096	0.000	0.000	0.000	0.000
294	A	339	CYS	0	-0.038	-0.022	18.110	0.037	0.037	0.000	0.000	0.000	0.000
295	A	340	SER	0	0.021	-0.017	20.201	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	341	ASP	-1	-0.830	-0.880	19.381	0.229	0.229	0.000	0.000	0.000	0.000
297	A	342	LEU	0	0.060	0.040	16.186	0.066	0.066	0.000	0.000	0.000	0.000
298	A	343	LEU	0	0.020	0.012	11.271	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	344	THR	0	-0.015	-0.006	12.881	-0.070	-0.070	0.000	0.000	0.000	0.000
300	A	345	ARG	1	0.830	0.907	15.353	0.077	0.077	0.000	0.000	0.000	0.000
301	A	346	GLY	0	0.104	0.062	18.910	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	347	ILE	0	-0.012	-0.005	16.753	0.007	0.007	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.879	-0.950	13.185	0.026	0.026	0.000	0.000	0.000	0.000
304	A	349	ILE	0	0.006	-0.001	11.114	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	350	GLN	0	0.001	-0.017	13.528	0.006	0.006	0.000	0.000	0.000	0.000
306	A	351	ALA	0	0.015	0.026	14.709	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.028	-0.013	15.660	0.002	0.002	0.000	0.000	0.000	0.000
308	A	353	ASN	0	0.016	-0.006	18.200	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	354	VAL	0	0.000	0.010	21.789	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	355	VAL	0	0.000	0.000	21.661	0.041	0.041	0.000	0.000	0.000	0.000
311	A	356	ILE	0	0.010	0.005	23.816	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	357	ASN	0	0.025	0.006	25.532	0.029	0.029	0.000	0.000	0.000	0.000
313	A	358	PHE	0	0.041	0.010	27.137	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	359	ASP	-1	-0.790	-0.861	28.503	0.237	0.237	0.000	0.000	0.000	0.000
315	A	360	PHE	0	0.037	0.028	29.382	0.005	0.005	0.000	0.000	0.000	0.000
316	A	361	PRO	0	0.010	0.020	29.007	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	362	LYS	1	0.846	0.890	30.942	-0.152	-0.152	0.000	0.000	0.000	0.000
318	A	363	THR	0	0.033	0.030	31.836	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	364	ALA	0	0.136	0.074	31.623	0.010	0.010	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.853	-0.906	28.376	0.016	0.016	0.000	0.000	0.000	0.000
321	A	366	THR	0	-0.073	-0.049	27.152	0.006	0.006	0.000	0.000	0.000	0.000
322	A	367	TYR	0	-0.013	-0.043	26.684	0.026	0.026	0.000	0.000	0.000	0.000
323	A	368	LEU	0	0.016	0.014	26.710	0.013	0.013	0.000	0.000	0.000	0.000
324	A	369	HIS	0	-0.079	-0.071	23.071	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	370	ARG	1	0.736	0.887	21.995	-0.201	-0.201	0.000	0.000	0.000	0.000
326	A	371	ILE	0	-0.019	-0.013	22.351	0.025	0.025	0.000	0.000	0.000	0.000
327	A	372	GLY	0	0.031	0.034	24.643	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	373	ARG	1	0.754	0.869	20.514	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.053	0.005	19.732	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.017	0.008	20.600	-0.036	-0.036	0.000	0.000	0.000	0.000
331	A	376	ARG	1	0.852	0.920	16.998	-0.061	-0.061	0.000	0.000	0.000	0.000
332	A	377	PHE	0	0.057	0.018	21.651	0.031	0.031	0.000	0.000	0.000	0.000
333	A	378	GLY	0	0.014	0.013	25.134	0.009	0.009	0.000	0.000	0.000	0.000
334	A	379	HIS	0	-0.017	0.014	20.072	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	380	LEU	0	0.011	0.016	23.953	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	381	GLY	0	0.002	-0.005	24.491	0.024	0.024	0.000	0.000	0.000	0.000
337	A	382	LEU	0	-0.036	0.000	25.493	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.004	0.001	25.831	0.024	0.024	0.000	0.000	0.000	0.000
339	A	384	ILE	0	0.001	0.005	27.792	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	385	ASN	0	0.013	-0.001	29.120	0.020	0.020	0.000	0.000	0.000	0.000
341	A	386	LEU	0	0.013	0.013	30.339	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	387	ILE	0	-0.027	-0.003	33.223	0.001	0.001	0.000	0.000	0.000	0.000
343	A	388	ASN	0	0.018	0.002	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	389	TRP	0	0.093	0.021	38.629	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	390	ASN	0	-0.001	0.000	40.269	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	391	ASP	-1	-0.797	-0.858	35.849	0.136	0.136	0.000	0.000	0.000	0.000
347	A	392	ARG	1	0.891	0.949	38.682	-0.099	-0.099	0.000	0.000	0.000	0.000
348	A	393	PHE	0	0.021	0.010	41.586	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	394	ASN	0	-0.019	-0.027	36.249	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	395	LEU	0	0.012	0.011	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	396	TYR	0	0.047	0.022	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	397	LYS	1	0.821	0.916	36.910	-0.078	-0.078	0.000	0.000	0.000	0.000
353	A	398	ILE	0	-0.027	-0.019	32.750	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	399	GLU	-1	-0.845	-0.927	35.625	0.076	0.076	0.000	0.000	0.000	0.000
355	A	400	GLN	0	0.007	0.017	37.304	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.924	-0.987	36.308	0.046	0.046	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.074	-0.039	31.100	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	403	GLY	0	-0.019	0.011	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	404	THR	0	-0.066	-0.034	33.040	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.907	-0.948	35.888	0.075	0.075	0.000	0.000	0.000	0.000
361	A	406	ILE	0	-0.079	-0.053	33.325	0.009	0.009	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.082	0.052	35.841	0.002	0.002	0.000	0.000	0.000	0.000
363	A	408	ALA	0	-0.012	-0.017	37.106	0.011	0.011	0.000	0.000	0.000	0.000
364	A	409	ILE	0	-0.041	-0.023	33.490	0.000	0.000	0.000	0.000	0.000	0.000
365	A	410	PRO	0	0.015	0.024	36.377	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	411	ALA	0	-0.017	-0.024	37.592	0.010	0.010	0.000	0.000	0.000	0.000
367	A	412	THR	0	-0.039	-0.020	36.294	0.014	0.014	0.000	0.000	0.000	0.000
368	A	413	ILE	0	0.017	0.007	32.042	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	414	ASP	-1	-0.815	-0.884	33.432	0.132	0.132	0.000	0.000	0.000	0.000
370	A	415	LYS	1	0.944	0.960	29.684	-0.210	-0.210	0.000	0.000	0.000	0.000
371	A	416	SER	0	-0.009	-0.022	29.843	0.005	0.005	0.000	0.000	0.000	0.000
372	A	417	LEU	0	-0.024	-0.011	30.634	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	418	TYR	0	-0.100	-0.049	26.205	0.011	0.011	0.000	0.000	0.000	0.000
374	A	419	VAL	0	-0.005	-0.006	25.490	0.033	0.033	0.000	0.000	0.000	0.000
375	A	420	ALA	0	0.012	0.012	24.961	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.912	-0.941	24.508	0.171	0.171	0.000	0.000	0.000	0.000
377	A	422	ASN	0	-0.058	-0.031	18.639	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ASN)