FMO DATABASE

FMODB ID: R85V8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6272384.211975
FMO2-HF: Nuclear repulsion	6122339.461382
FMO2-HF: Total energy	-150044.750593
FMO2-MP2: Total energy	-150481.597696

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.
-7.592	-13.08	24.276	-9.855	-8.934	-0.071

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 : 0.001

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	0.005	-0.013	3.832	-2.794	-0.609	-0.016	-1.181	-0.988	0.004
4	A	49	GLU	-1	-0.940	-0.974	5.963	1.065	1.065	0.000	0.000	0.000	0.000
5	A	50	ASP	-1	-0.807	-0.904	1.761	-6.097	-16.723	22.176	-6.841	-4.710	-0.068
6	A	51	PHE	0	-0.099	-0.048	5.366	0.022	0.073	-0.001	-0.001	-0.049	0.000
7	A	52	TYR	0	-0.048	-0.007	8.126	0.026	0.026	0.000	0.000	0.000	0.000
8	A	53	LEU	0	0.000	0.004	10.605	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	54	LYS	1	0.903	0.956	12.897	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	55	ARG	1	0.998	0.997	15.185	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	56	GLU	-1	-0.883	-0.980	16.406	0.082	0.082	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.013	-0.011	14.241	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	58	LEU	0	0.006	0.002	10.037	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	59	MET	0	-0.046	0.009	13.434	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.042	0.031	16.043	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	61	ILE	0	-0.032	-0.021	10.715	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.005	-0.008	7.888	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.872	-0.909	13.187	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	64	ALA	0	-0.063	-0.017	15.937	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	65	GLY	0	-0.013	-0.006	14.103	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	66	PHE	0	-0.124	-0.060	11.105	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	67	GLU	-1	-0.871	-0.940	6.033	-0.484	-0.484	0.000	0.000	0.000	0.000
23	A	68	LYS	1	0.917	0.963	2.141	0.321	0.992	1.757	-0.892	-1.536	0.002
24	A	69	PRO	0	0.010	0.017	4.182	0.234	0.406	-0.001	-0.015	-0.156	0.000
25	A	70	SER	0	-0.024	-0.014	7.015	0.081	0.081	0.000	0.000	0.000	0.000
26	A	71	PRO	0	0.051	0.006	9.346	0.000	0.000	0.000	0.000	0.000	0.000
27	A	72	ILE	0	-0.005	0.004	10.478	0.030	0.030	0.000	0.000	0.000	0.000
28	A	73	GLN	0	-0.020	-0.032	10.218	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.808	-0.897	5.388	1.016	1.016	0.000	0.000	0.000	0.000
30	A	75	GLU	-1	-0.855	-0.897	8.775	0.242	0.242	0.000	0.000	0.000	0.000
31	A	76	ALA	0	-0.014	-0.024	11.831	0.006	0.006	0.000	0.000	0.000	0.000
32	A	77	ILE	0	-0.002	0.007	10.071	0.011	0.011	0.000	0.000	0.000	0.000
33	A	78	PRO	0	0.050	0.021	9.547	0.009	0.009	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.014	0.015	12.375	0.007	0.007	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.023	0.004	15.639	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	81	ILE	0	-0.003	-0.005	13.518	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	82	THR	0	-0.065	-0.023	16.090	0.010	0.010	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.029	-0.010	18.256	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.834	0.926	19.820	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	85	ASP	-1	-0.707	-0.841	21.418	0.053	0.053	0.000	0.000	0.000	0.000
41	A	86	ILE	0	-0.048	-0.028	17.569	0.008	0.008	0.000	0.000	0.000	0.000
42	A	87	LEU	0	0.013	0.028	21.823	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.034	0.008	19.567	0.008	0.008	0.000	0.000	0.000	0.000
44	A	89	ARG	1	0.841	0.930	21.531	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.040	-0.016	19.355	0.003	0.003	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.920	0.975	18.519	0.006	0.006	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.019	-0.006	19.853	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.020	0.005	18.940	0.000	0.000	0.000	0.000	0.000	0.000
49	A	94	THR	0	-0.035	-0.022	15.360	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	95	GLY	0	0.048	0.029	14.359	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.942	0.962	14.966	0.017	0.017	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.014	0.018	17.362	0.004	0.004	0.000	0.000	0.000	0.000
53	A	98	ALA	0	0.039	0.014	14.375	0.009	0.009	0.000	0.000	0.000	0.000
54	A	99	ALA	0	-0.012	0.005	13.973	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	100	PHE	0	0.058	0.029	15.014	0.014	0.014	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.028	-0.003	18.083	0.009	0.009	0.000	0.000	0.000	0.000
57	A	102	ILE	0	0.016	0.012	12.033	0.011	0.011	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.034	0.013	14.641	0.016	0.016	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.022	-0.023	16.571	0.013	0.013	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.039	-0.020	17.806	0.006	0.006	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.828	-0.919	15.464	0.100	0.100	0.000	0.000	0.000	0.000
62	A	107	LYS	1	0.857	0.941	17.836	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.021	0.004	20.822	0.002	0.002	0.000	0.000	0.000	0.000
64	A	109	LYS	1	0.966	0.973	23.163	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	110	PRO	0	0.007	-0.004	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.935	0.961	27.277	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.011	0.032	29.678	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.002	0.026	31.064	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.870	0.923	32.168	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	115	ILE	0	0.023	0.012	30.705	0.001	0.001	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.024	-0.014	27.017	0.006	0.006	0.000	0.000	0.000	0.000
72	A	117	ALA	0	-0.009	-0.008	25.014	0.003	0.003	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.013	0.010	26.996	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.034	-0.019	23.533	0.001	0.001	0.000	0.000	0.000	0.000
75	A	120	MET	0	-0.012	0.003	27.191	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.012	-0.008	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	122	PRO	0	0.054	0.016	29.437	0.001	0.001	0.000	0.000	0.000	0.000
78	A	123	THR	0	0.005	0.005	31.301	0.000	0.000	0.000	0.000	0.000	0.000
79	A	124	ARG	1	1.000	0.991	31.653	0.011	0.011	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.886	-0.959	30.659	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.041	0.023	24.979	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	127	ALA	0	0.006	0.019	26.914	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.012	-0.020	28.045	0.000	0.000	0.000	0.000	0.000	0.000
84	A	129	GLN	0	-0.006	-0.004	24.178	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	130	THR	0	0.000	-0.002	23.276	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	131	SER	0	-0.016	-0.016	23.500	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	132	GLN	0	0.002	0.014	21.696	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	133	VAL	0	0.041	0.032	18.311	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.013	-0.012	20.180	0.000	0.000	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.855	0.909	21.819	0.012	0.012	0.000	0.000	0.000	0.000
91	A	136	THR	0	-0.059	-0.029	19.227	0.002	0.002	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.020	-0.005	15.248	0.004	0.004	0.000	0.000	0.000	0.000
93	A	138	GLY	0	0.015	0.003	18.059	0.011	0.011	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.910	0.973	20.570	0.018	0.018	0.000	0.000	0.000	0.000
95	A	140	HIS	0	-0.061	-0.063	19.441	0.003	0.003	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.048	-0.015	19.540	0.009	0.009	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.003	0.012	22.347	0.004	0.004	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.018	-0.005	22.206	0.001	0.001	0.000	0.000	0.000	0.000
99	A	144	SER	0	0.004	0.012	26.098	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	145	CYS	0	-0.032	-0.012	26.431	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	MET	0	0.023	0.017	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	147	VAL	0	-0.015	-0.005	30.084	0.000	0.000	0.000	0.000	0.000	0.000
103	A	148	THR	0	-0.041	-0.049	32.346	0.001	0.001	0.000	0.000	0.000	0.000
104	A	149	THR	0	0.005	-0.016	33.761	0.000	0.000	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.024	0.022	36.624	0.001	0.001	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.022	0.005	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.031	-0.015	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	153	ASN	0	0.013	0.012	41.395	0.001	0.001	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.031	0.014	42.565	0.000	0.000	0.000	0.000	0.000	0.000
110	A	155	ARG	1	0.992	0.986	43.332	0.000	0.000	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.881	-0.962	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.764	-0.855	38.484	0.000	0.000	0.000	0.000	0.000	0.000
113	A	158	ILE	0	-0.037	-0.022	39.785	0.001	0.001	0.000	0.000	0.000	0.000
114	A	159	LEU	0	-0.011	-0.004	41.741	0.001	0.001	0.000	0.000	0.000	0.000
115	A	160	ARG	1	0.851	0.934	32.803	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.021	-0.029	36.157	0.001	0.001	0.000	0.000	0.000	0.000
117	A	162	ASN	0	-0.028	0.012	38.761	0.002	0.002	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.925	-0.946	37.124	0.012	0.012	0.000	0.000	0.000	0.000
119	A	164	THR	0	-0.031	-0.050	32.130	0.000	0.000	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.040	-0.023	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	166	HIS	0	0.021	0.031	27.356	0.000	0.000	0.000	0.000	0.000	0.000
122	A	167	ILE	0	0.003	-0.001	23.495	0.002	0.002	0.000	0.000	0.000	0.000
123	A	168	LEU	0	0.016	0.012	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	169	VAL	0	0.005	0.001	26.754	0.001	0.001	0.000	0.000	0.000	0.000
125	A	170	GLY	0	0.047	0.000	29.499	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	THR	0	-0.029	0.010	31.970	0.000	0.000	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.057	0.003	34.320	0.001	0.001	0.000	0.000	0.000	0.000
128	A	173	GLY	0	0.035	0.019	36.474	0.001	0.001	0.000	0.000	0.000	0.000
129	A	174	ARG	1	0.867	0.947	37.597	0.000	0.000	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.049	0.020	33.688	0.001	0.001	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.022	0.015	37.099	0.001	0.001	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.886	-0.925	39.691	0.007	0.007	0.000	0.000	0.000	0.000
133	A	178	LEU	0	-0.004	-0.013	37.944	0.000	0.000	0.000	0.000	0.000	0.000
134	A	179	ALA	0	0.011	0.019	38.246	0.001	0.001	0.000	0.000	0.000	0.000
135	A	180	SER	0	-0.052	-0.028	40.193	0.001	0.001	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.841	0.905	43.771	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.919	0.961	42.658	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	183	VAL	0	-0.008	0.013	40.867	0.000	0.000	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.008	0.002	36.621	0.000	0.000	0.000	0.000	0.000	0.000
140	A	185	ASP	-1	-0.812	-0.896	37.852	0.024	0.024	0.000	0.000	0.000	0.000
141	A	186	LEU	0	-0.025	-0.030	33.292	0.001	0.001	0.000	0.000	0.000	0.000
142	A	187	SER	0	0.026	-0.005	34.475	0.003	0.003	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.818	-0.901	32.049	0.037	0.037	0.000	0.000	0.000	0.000
144	A	189	CYS	0	-0.082	-0.017	29.750	0.001	0.001	0.000	0.000	0.000	0.000
145	A	190	SER	0	-0.021	-0.017	27.673	0.001	0.001	0.000	0.000	0.000	0.000
146	A	191	LEU	0	-0.024	0.006	21.698	0.004	0.004	0.000	0.000	0.000	0.000
147	A	192	PHE	0	0.027	0.000	25.988	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	193	ILE	0	0.015	0.002	21.952	0.003	0.003	0.000	0.000	0.000	0.000
149	A	194	MET	0	-0.040	0.000	25.445	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.783	-0.900	23.635	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.933	-0.987	25.449	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	197	ALA	0	0.016	-0.011	27.313	0.000	0.000	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.787	-0.877	29.297	0.007	0.007	0.000	0.000	0.000	0.000
154	A	199	LYS	1	0.893	0.948	30.035	0.005	0.005	0.000	0.000	0.000	0.000
155	A	200	MET	0	-0.061	-0.003	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.011	0.005	31.577	0.002	0.002	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.008	0.016	35.154	0.002	0.002	0.000	0.000	0.000	0.000
158	A	203	ARG	1	0.979	0.956	37.788	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.901	-0.936	40.542	0.006	0.006	0.000	0.000	0.000	0.000
160	A	205	PHE	0	0.021	0.012	37.126	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	206	LYS	1	0.766	0.897	36.630	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	207	THR	0	0.055	0.014	38.183	0.002	0.002	0.000	0.000	0.000	0.000
163	A	208	ILE	0	-0.003	0.010	38.251	0.001	0.001	0.000	0.000	0.000	0.000
164	A	209	ILE	0	-0.005	-0.005	33.180	0.001	0.001	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.883	-0.951	36.134	0.025	0.025	0.000	0.000	0.000	0.000
166	A	211	GLN	0	0.016	-0.001	37.906	0.001	0.001	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.014	-0.007	34.489	0.000	0.000	0.000	0.000	0.000	0.000
168	A	213	LEU	0	-0.047	-0.026	31.937	0.001	0.001	0.000	0.000	0.000	0.000
169	A	214	SER	0	-0.051	-0.015	35.616	0.002	0.002	0.000	0.000	0.000	0.000
170	A	215	PHE	0	-0.033	-0.017	37.490	0.000	0.000	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.059	-0.007	31.239	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	PRO	0	0.019	0.027	31.977	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	PRO	0	0.023	-0.003	33.525	0.001	0.001	0.000	0.000	0.000	0.000
174	A	219	THR	0	-0.042	-0.006	30.036	0.002	0.002	0.000	0.000	0.000	0.000
175	A	220	HIS	1	0.863	0.926	28.889	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	221	GLN	0	-0.010	0.002	20.110	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	222	SER	0	-0.013	-0.022	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.048	-0.018	19.300	0.005	0.005	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.013	-0.014	23.016	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	225	PHE	0	0.023	0.010	18.037	0.004	0.004	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.011	-0.022	23.426	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	227	ALA	0	0.016	0.022	24.620	0.003	0.003	0.000	0.000	0.000	0.000
183	A	228	THR	0	-0.085	-0.072	25.965	0.003	0.003	0.000	0.000	0.000	0.000
184	A	229	PHE	0	0.055	0.014	24.923	0.001	0.001	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.069	0.040	30.609	0.002	0.002	0.000	0.000	0.000	0.000
186	A	231	LEU	0	0.050	0.017	34.271	0.002	0.002	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.040	-0.032	36.448	0.002	0.002	0.000	0.000	0.000	0.000
188	A	233	VAL	0	0.078	0.043	30.092	0.001	0.001	0.000	0.000	0.000	0.000
189	A	234	LYS	1	0.897	0.940	31.626	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.874	-0.925	33.213	0.029	0.029	0.000	0.000	0.000	0.000
191	A	236	PHE	0	0.037	-0.001	30.739	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	MET	0	-0.043	-0.017	29.086	0.002	0.002	0.000	0.000	0.000	0.000
193	A	238	VAL	0	-0.002	0.002	31.198	0.003	0.003	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.931	0.982	33.316	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	240	HIS	1	0.792	0.884	32.545	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	241	LEU	0	-0.010	0.019	26.363	0.000	0.000	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.033	0.017	28.290	0.001	0.001	0.000	0.000	0.000	0.000
198	A	243	LYS	1	0.934	0.972	24.822	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	244	PRO	0	0.049	0.028	24.385	0.008	0.008	0.000	0.000	0.000	0.000
200	A	245	TYR	0	-0.107	-0.081	15.830	0.005	0.005	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.918	-0.968	21.440	0.062	0.062	0.000	0.000	0.000	0.000
202	A	247	ILE	0	0.030	0.018	16.012	0.008	0.008	0.000	0.000	0.000	0.000
203	A	248	ASN	0	-0.023	-0.024	17.032	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.051	0.014	20.846	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	250	MET	0	-0.085	-0.018	24.117	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.781	-0.911	26.031	0.027	0.027	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.912	-0.954	28.238	0.032	0.032	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.094	-0.024	22.852	0.006	0.006	0.000	0.000	0.000	0.000
209	A	254	THR	0	0.055	0.025	26.078	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	255	LEU	0	0.047	0.011	26.686	0.002	0.002	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.993	0.996	29.009	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.012	0.004	28.002	0.006	0.006	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.029	0.001	24.808	0.000	0.000	0.000	0.000	0.000	0.000
214	A	259	THR	0	0.043	0.022	28.705	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	260	GLN	0	0.000	0.014	30.346	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	261	TYR	0	0.063	0.024	32.277	0.000	0.000	0.000	0.000	0.000	0.000
217	A	262	TYR	0	-0.023	-0.015	33.285	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	263	ALA	0	0.027	0.018	35.016	0.001	0.001	0.000	0.000	0.000	0.000
219	A	264	PHE	0	-0.005	-0.009	36.653	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	265	VAL	0	-0.026	-0.007	35.274	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.890	-0.946	38.704	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.823	-0.930	34.129	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	268	ARG	1	0.957	0.963	35.661	0.040	0.040	0.000	0.000	0.000	0.000
224	A	269	GLN	0	0.045	0.022	36.833	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.857	0.958	32.069	0.043	0.043	0.000	0.000	0.000	0.000
226	A	271	LEU	0	0.011	0.005	29.240	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	272	HIS	0	0.058	0.021	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	273	CYS	0	-0.008	0.016	33.628	0.001	0.001	0.000	0.000	0.000	0.000
229	A	274	LEU	0	0.027	0.009	25.878	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	ASN	0	0.017	0.007	29.254	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	276	THR	0	-0.002	-0.005	30.296	0.000	0.000	0.000	0.000	0.000	0.000
232	A	277	LEU	0	-0.009	0.002	29.837	0.002	0.002	0.000	0.000	0.000	0.000
233	A	278	PHE	0	0.002	-0.016	22.563	0.003	0.003	0.000	0.000	0.000	0.000
234	A	279	SER	0	-0.075	-0.022	27.441	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	280	LYS	1	0.927	0.963	29.973	0.041	0.041	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.043	-0.019	27.463	0.005	0.005	0.000	0.000	0.000	0.000
237	A	282	GLN	0	0.030	0.011	25.374	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	283	ILE	0	-0.046	-0.026	20.945	0.009	0.009	0.000	0.000	0.000	0.000
239	A	284	ASN	0	0.000	0.022	17.661	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	285	GLN	0	-0.038	-0.048	12.565	0.029	0.029	0.000	0.000	0.000	0.000
241	A	286	ALA	0	0.004	-0.004	18.110	0.018	0.018	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.015	-0.005	16.315	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	288	ILE	0	-0.027	-0.004	20.069	0.010	0.010	0.000	0.000	0.000	0.000
244	A	289	PHE	0	0.036	0.016	20.626	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	290	CYS	0	-0.048	-0.028	24.060	0.003	0.003	0.000	0.000	0.000	0.000
246	A	291	ASN	0	-0.024	-0.028	25.797	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	SER	0	-0.019	-0.011	27.431	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	THR	0	0.069	0.019	23.629	0.001	0.001	0.000	0.000	0.000	0.000
249	A	294	ASN	0	0.047	0.030	24.378	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	295	ARG	1	0.756	0.840	26.821	0.054	0.054	0.000	0.000	0.000	0.000
251	A	296	VAL	0	-0.013	0.007	20.709	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	297	GLU	-1	-0.829	-0.892	21.828	-0.142	-0.142	0.000	0.000	0.000	0.000
253	A	298	LEU	0	-0.029	-0.018	23.527	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	299	LEU	0	-0.036	-0.012	24.790	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	300	ALA	0	0.061	0.019	20.483	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.902	0.981	22.481	0.125	0.125	0.000	0.000	0.000	0.000
257	A	302	LYS	1	0.963	0.980	24.382	0.081	0.081	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.002	-0.010	21.602	0.003	0.003	0.000	0.000	0.000	0.000
259	A	304	THR	0	-0.010	-0.024	20.897	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	305	ASP	-1	-0.888	-0.946	22.900	-0.140	-0.140	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.092	-0.040	26.181	0.005	0.005	0.000	0.000	0.000	0.000
262	A	307	GLY	0	0.040	0.034	23.866	0.006	0.006	0.000	0.000	0.000	0.000
263	A	308	TYR	0	-0.102	-0.059	22.061	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	309	SER	0	0.007	-0.006	16.559	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	310	CYS	0	-0.031	-0.026	16.698	0.023	0.023	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.076	0.047	10.480	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	312	TYR	0	0.033	-0.002	15.451	0.036	0.036	0.000	0.000	0.000	0.000
268	A	313	SER	0	0.018	0.006	14.234	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	314	HIS	0	-0.015	-0.052	16.678	0.029	0.029	0.000	0.000	0.000	0.000
270	A	315	ALA	0	0.006	-0.004	18.870	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	316	ARG	1	0.902	0.956	20.866	0.080	0.080	0.000	0.000	0.000	0.000
272	A	317	MET	0	-0.004	0.037	14.756	0.006	0.006	0.000	0.000	0.000	0.000
273	A	318	LYS	1	1.007	1.009	16.082	0.179	0.179	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.005	-0.023	12.550	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	320	GLN	0	0.052	0.018	11.388	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	321	GLU	-1	-0.884	-0.942	10.434	-0.293	-0.293	0.000	0.000	0.000	0.000
277	A	322	ARG	1	0.781	0.881	11.500	0.084	0.084	0.000	0.000	0.000	0.000
278	A	323	ASN	0	0.021	0.008	7.988	0.087	0.087	0.000	0.000	0.000	0.000
279	A	324	LYS	1	0.975	0.994	6.682	0.813	0.813	0.000	0.000	0.000	0.000
280	A	325	VAL	0	0.008	0.009	7.347	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.032	-0.013	7.409	0.002	0.002	0.000	0.000	0.000	0.000
282	A	327	HIS	0	0.016	-0.006	3.062	-0.957	0.580	0.355	-0.788	-1.104	-0.009
283	A	328	GLU	-1	-0.903	-0.951	5.833	-1.259	-1.259	0.000	0.000	0.000	0.000
284	A	329	PHE	0	-0.012	-0.013	7.088	0.052	0.052	0.000	0.000	0.000	0.000
285	A	330	ARG	1	0.833	0.916	4.758	-1.279	-1.208	-0.001	-0.004	-0.066	0.000
286	A	331	GLN	0	-0.063	-0.034	3.335	-0.841	-0.390	0.007	-0.133	-0.325	0.000
287	A	332	GLY	0	0.012	0.024	7.584	-0.050	-0.050	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.903	0.956	4.991	2.564	2.564	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.040	-0.005	10.636	0.035	0.035	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.979	1.013	14.058	0.185	0.185	0.000	0.000	0.000	0.000
291	A	336	THR	0	0.007	-0.009	17.039	0.034	0.034	0.000	0.000	0.000	0.000
292	A	337	LEU	0	0.004	0.023	14.373	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	338	VAL	0	0.009	0.006	17.054	0.027	0.027	0.000	0.000	0.000	0.000
294	A	339	CYS	0	-0.033	-0.024	18.059	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	340	SER	0	0.015	-0.003	20.142	0.005	0.005	0.000	0.000	0.000	0.000
296	A	341	ASP	-1	-0.865	-0.929	19.645	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	342	LEU	0	0.034	0.026	16.693	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	343	LEU	0	0.014	-0.008	11.467	0.004	0.004	0.000	0.000	0.000	0.000
299	A	344	THR	0	-0.005	-0.002	13.151	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	345	ARG	1	0.830	0.927	15.715	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	346	GLY	0	0.105	0.059	19.228	0.012	0.012	0.000	0.000	0.000	0.000
302	A	347	ILE	0	0.004	0.007	16.704	0.008	0.008	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.969	-1.000	13.541	0.189	0.189	0.000	0.000	0.000	0.000
304	A	349	ILE	0	0.028	0.027	11.799	0.055	0.055	0.000	0.000	0.000	0.000
305	A	350	GLN	0	-0.038	-0.041	14.194	-0.062	-0.062	0.000	0.000	0.000	0.000
306	A	351	ALA	0	0.040	0.029	14.907	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.034	-0.012	16.148	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	353	ASN	0	0.007	0.005	18.591	0.005	0.005	0.000	0.000	0.000	0.000
309	A	354	VAL	0	0.010	0.012	21.899	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.010	-0.002	21.603	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	356	ILE	0	-0.008	0.001	23.935	0.002	0.002	0.000	0.000	0.000	0.000
312	A	357	ASN	0	0.015	-0.008	25.483	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	358	PHE	0	0.032	0.006	27.123	0.001	0.001	0.000	0.000	0.000	0.000
314	A	359	ASP	-1	-0.791	-0.876	28.696	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	360	PHE	0	0.068	0.052	29.567	0.000	0.000	0.000	0.000	0.000	0.000
316	A	361	PRO	0	-0.025	0.001	29.360	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	362	LYS	1	0.976	0.980	31.317	0.031	0.031	0.000	0.000	0.000	0.000
318	A	363	THR	0	0.023	0.002	31.900	0.002	0.002	0.000	0.000	0.000	0.000
319	A	364	ALA	0	0.146	0.074	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.909	-0.952	28.832	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	366	THR	0	-0.054	-0.036	26.828	0.000	0.000	0.000	0.000	0.000	0.000
322	A	367	TYR	0	-0.015	-0.035	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	368	LEU	0	0.035	0.019	27.293	0.001	0.001	0.000	0.000	0.000	0.000
324	A	369	HIS	0	-0.048	-0.026	23.670	0.009	0.009	0.000	0.000	0.000	0.000
325	A	370	ARG	1	0.776	0.895	22.626	0.037	0.037	0.000	0.000	0.000	0.000
326	A	371	ILE	0	-0.011	-0.005	22.784	0.002	0.002	0.000	0.000	0.000	0.000
327	A	372	GLY	0	0.019	0.030	25.060	0.005	0.005	0.000	0.000	0.000	0.000
328	A	373	ARG	1	0.789	0.890	21.131	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.059	0.009	20.297	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.046	0.020	20.972	0.001	0.001	0.000	0.000	0.000	0.000
331	A	376	ARG	1	0.951	0.973	17.719	-0.146	-0.146	0.000	0.000	0.000	0.000
332	A	377	PHE	0	0.061	0.015	22.247	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	378	GLY	0	-0.003	0.005	25.655	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	379	HIS	0	-0.062	-0.025	21.813	0.006	0.006	0.000	0.000	0.000	0.000
335	A	380	LEU	0	0.012	0.017	24.589	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	381	GLY	0	0.008	-0.001	25.025	0.002	0.002	0.000	0.000	0.000	0.000
337	A	382	LEU	0	-0.020	0.014	25.880	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.001	-0.006	26.105	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	384	ILE	0	0.005	0.003	28.057	0.000	0.000	0.000	0.000	0.000	0.000
340	A	385	ASN	0	0.023	0.007	29.407	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	386	LEU	0	-0.013	-0.002	30.390	0.001	0.001	0.000	0.000	0.000	0.000
342	A	387	ILE	0	-0.013	0.009	33.432	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	ASN	0	0.033	0.015	36.569	0.002	0.002	0.000	0.000	0.000	0.000
344	A	389	TRP	0	0.078	0.008	38.996	0.002	0.002	0.000	0.000	0.000	0.000
345	A	390	ASN	0	-0.038	-0.024	39.971	0.003	0.003	0.000	0.000	0.000	0.000
346	A	391	ASP	-1	-0.877	-0.927	36.329	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	392	ARG	1	0.916	0.961	38.826	0.020	0.020	0.000	0.000	0.000	0.000
348	A	393	PHE	0	0.023	0.004	41.617	0.001	0.001	0.000	0.000	0.000	0.000
349	A	394	ASN	0	0.001	-0.015	36.727	0.003	0.003	0.000	0.000	0.000	0.000
350	A	395	LEU	0	0.000	0.008	36.731	0.001	0.001	0.000	0.000	0.000	0.000
351	A	396	TYR	0	0.075	0.047	38.237	0.002	0.002	0.000	0.000	0.000	0.000
352	A	397	LYS	1	0.886	0.948	37.352	0.012	0.012	0.000	0.000	0.000	0.000
353	A	398	ILE	0	-0.049	-0.032	33.161	0.002	0.002	0.000	0.000	0.000	0.000
354	A	399	GLU	-1	-0.864	-0.942	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	400	GLN	0	-0.001	0.010	37.772	0.003	0.003	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.997	-1.011	37.107	0.000	0.000	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.072	-0.036	31.657	0.002	0.002	0.000	0.000	0.000	0.000
358	A	403	GLY	0	-0.010	0.017	35.536	0.003	0.003	0.000	0.000	0.000	0.000
359	A	404	THR	0	-0.052	-0.033	33.640	0.004	0.004	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.918	-0.948	36.214	0.003	0.003	0.000	0.000	0.000	0.000
361	A	406	ILE	0	-0.079	-0.041	33.885	0.000	0.000	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.067	0.048	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	408	ALA	0	-0.005	-0.020	37.401	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	409	ILE	0	-0.043	-0.019	33.590	0.001	0.001	0.000	0.000	0.000	0.000
365	A	410	PRO	0	0.013	0.022	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	411	ALA	0	-0.015	-0.016	37.620	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	412	THR	0	-0.049	-0.030	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	413	ILE	0	0.012	0.004	31.922	0.002	0.002	0.000	0.000	0.000	0.000
369	A	414	ASP	-1	-0.825	-0.915	33.649	0.005	0.005	0.000	0.000	0.000	0.000
370	A	415	LYS	1	0.989	0.979	29.673	0.019	0.019	0.000	0.000	0.000	0.000
371	A	416	SER	0	-0.012	0.003	29.862	0.004	0.004	0.000	0.000	0.000	0.000
372	A	417	LEU	0	-0.016	-0.008	30.819	0.005	0.005	0.000	0.000	0.000	0.000
373	A	418	TYR	0	-0.075	-0.029	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	419	VAL	0	-0.017	0.001	25.295	0.000	0.000	0.000	0.000	0.000	0.000
375	A	420	ALA	0	-0.007	0.002	24.070	0.003	0.003	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.906	-0.952	24.873	0.027	0.027	0.000	0.000	0.000	0.000
377	A	422	ASN	0	-0.055	-0.025	18.747	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)