FMO DATABASE

FMODB ID: QV1JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6274854.221667
FMO2-HF: Nuclear repulsion	6124808.040631
FMO2-HF: Total energy	-150046.181035
FMO2-MP2: Total energy	-150483.124329

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.
-57.627	-57.495	21.793	-10.778	-11.147	-0.042

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 : -0.014 / q_NPA : -0.004

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	0.015	-0.009	3.838	-3.779	-1.811	-0.018	-1.042	-0.907	0.002
4	A	49	GLU	-1	-0.926	-0.970	5.949	-1.327	-1.327	0.000	0.000	0.000	0.000
5	A	50	ASP	-1	-0.803	-0.897	1.874	-25.957	-29.304	13.242	-5.579	-4.316	-0.072
6	A	51	PHE	0	-0.098	-0.043	5.367	0.694	0.768	-0.001	-0.002	-0.070	0.000
7	A	52	TYR	0	-0.046	-0.007	8.375	0.619	0.619	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.007	0.001	10.848	0.265	0.265	0.000	0.000	0.000	0.000
9	A	54	LYS	1	0.850	0.907	13.059	0.632	0.632	0.000	0.000	0.000	0.000
10	A	55	ARG	1	0.926	0.955	15.138	0.337	0.337	0.000	0.000	0.000	0.000
11	A	56	GLU	-1	-0.825	-0.928	16.161	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.016	-0.014	14.701	0.091	0.091	0.000	0.000	0.000	0.000
13	A	58	LEU	0	0.003	0.003	9.923	0.079	0.079	0.000	0.000	0.000	0.000
14	A	59	MET	0	-0.027	-0.001	13.334	0.167	0.167	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.019	0.021	16.055	0.125	0.125	0.000	0.000	0.000	0.000
16	A	61	ILE	0	-0.027	-0.018	10.808	0.081	0.081	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.003	-0.012	8.069	0.223	0.223	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.859	-0.914	12.657	0.270	0.270	0.000	0.000	0.000	0.000
19	A	64	ALA	0	-0.066	-0.018	15.729	0.038	0.038	0.000	0.000	0.000	0.000
20	A	65	GLY	0	-0.005	-0.001	13.494	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	66	PHE	0	-0.112	-0.055	11.172	0.160	0.160	0.000	0.000	0.000	0.000
22	A	67	GLU	-1	-0.810	-0.899	5.112	8.156	8.338	-0.001	-0.004	-0.177	0.000
23	A	68	LYS	1	0.844	0.903	1.937	-30.278	-31.425	7.984	-3.032	-3.805	0.039
24	A	69	PRO	0	-0.001	0.013	4.221	0.433	0.569	-0.001	-0.016	-0.120	0.000
25	A	70	SER	0	-0.040	-0.039	7.035	0.113	0.113	0.000	0.000	0.000	0.000
26	A	71	PRO	0	0.054	0.007	9.360	-0.283	-0.283	0.000	0.000	0.000	0.000
27	A	72	ILE	0	-0.004	0.004	10.486	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	73	GLN	0	-0.013	-0.015	10.171	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.801	-0.870	5.112	-2.648	-2.559	-0.001	-0.002	-0.086	0.000
30	A	75	GLU	-1	-0.848	-0.900	8.625	-0.780	-0.780	0.000	0.000	0.000	0.000
31	A	76	ALA	0	-0.001	-0.017	11.644	0.025	0.025	0.000	0.000	0.000	0.000
32	A	77	ILE	0	-0.008	0.003	10.305	0.107	0.107	0.000	0.000	0.000	0.000
33	A	78	PRO	0	0.052	0.023	9.556	0.111	0.111	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.014	0.019	12.382	0.138	0.138	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.028	0.009	15.623	0.095	0.095	0.000	0.000	0.000	0.000
36	A	81	ILE	0	-0.002	-0.007	13.808	0.119	0.119	0.000	0.000	0.000	0.000
37	A	82	THR	0	-0.063	-0.027	16.090	0.058	0.058	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.022	-0.005	18.297	0.060	0.060	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.817	0.912	19.723	0.559	0.559	0.000	0.000	0.000	0.000
40	A	85	ASP	-1	-0.708	-0.836	21.392	-0.367	-0.367	0.000	0.000	0.000	0.000
41	A	86	ILE	0	-0.052	-0.033	17.389	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	87	LEU	0	0.003	0.024	21.720	0.038	0.038	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.037	0.009	19.509	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	89	ARG	1	0.784	0.875	21.419	0.181	0.181	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.045	-0.017	19.364	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.874	0.937	18.039	0.035	0.035	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.027	-0.002	19.871	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.024	0.007	18.965	0.015	0.015	0.000	0.000	0.000	0.000
49	A	94	THR	0	-0.042	-0.023	15.380	0.030	0.030	0.000	0.000	0.000	0.000
50	A	95	GLY	0	0.044	0.035	14.385	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.900	0.936	14.988	0.046	0.046	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.022	0.016	17.381	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	98	ALA	0	0.043	0.016	14.396	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	99	ALA	0	-0.017	0.003	13.973	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	100	PHE	0	0.059	0.032	15.004	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.030	0.001	18.114	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	102	ILE	0	0.023	0.015	12.201	0.030	0.030	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.039	0.016	14.671	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.028	-0.029	16.703	0.044	0.044	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.030	-0.012	18.028	0.034	0.034	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.780	-0.883	15.523	-0.895	-0.895	0.000	0.000	0.000	0.000
62	A	107	LYS	1	0.832	0.927	18.071	0.658	0.658	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.020	-0.002	21.025	0.039	0.039	0.000	0.000	0.000	0.000
64	A	109	LYS	1	0.928	0.963	23.419	0.338	0.338	0.000	0.000	0.000	0.000
65	A	110	PRO	0	0.013	-0.005	24.530	0.027	0.027	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.939	0.965	27.548	0.273	0.273	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.003	0.029	29.944	0.013	0.013	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.015	0.023	31.313	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.863	0.917	32.397	0.192	0.192	0.000	0.000	0.000	0.000
70	A	115	ILE	0	0.012	0.011	30.842	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	116	GLN	0	0.003	-0.005	27.161	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	117	ALA	0	-0.014	-0.008	25.151	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.020	0.013	27.122	0.024	0.024	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.039	-0.022	23.337	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	120	MET	0	-0.010	0.004	27.244	0.024	0.024	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.009	-0.012	27.252	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	122	PRO	0	0.052	0.013	29.454	0.007	0.007	0.000	0.000	0.000	0.000
78	A	123	THR	0	-0.040	-0.032	31.468	0.004	0.004	0.000	0.000	0.000	0.000
79	A	124	ARG	1	0.982	0.979	31.677	0.025	0.025	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.813	-0.912	30.802	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.030	0.019	24.772	0.004	0.004	0.000	0.000	0.000	0.000
82	A	127	ALA	0	0.009	0.021	26.939	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.017	-0.020	28.071	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	129	GLN	0	-0.004	-0.004	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	130	THR	0	0.000	-0.007	23.298	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	131	SER	0	-0.026	-0.019	23.557	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	132	GLN	0	-0.002	0.012	21.830	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	133	VAL	0	0.046	0.030	18.270	0.005	0.005	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.016	-0.016	20.348	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.861	0.916	22.029	0.071	0.071	0.000	0.000	0.000	0.000
91	A	136	THR	0	-0.045	-0.019	19.235	0.026	0.026	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.015	-0.009	15.279	0.006	0.006	0.000	0.000	0.000	0.000
93	A	138	GLY	0	0.020	0.005	18.267	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.883	0.964	20.830	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	140	HIS	0	-0.053	-0.048	19.459	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.039	-0.009	19.960	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	142	GLY	0	-0.003	0.003	22.462	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.029	-0.010	22.390	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	144	SER	0	0.005	-0.004	26.364	0.024	0.024	0.000	0.000	0.000	0.000
100	A	145	CYS	0	-0.032	-0.016	26.588	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	146	MET	0	0.012	0.021	28.723	0.023	0.023	0.000	0.000	0.000	0.000
102	A	147	VAL	0	-0.007	-0.007	30.167	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	148	THR	0	-0.027	-0.033	32.466	0.007	0.007	0.000	0.000	0.000	0.000
104	A	149	THR	0	0.010	-0.002	33.740	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.040	0.029	36.647	0.003	0.003	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.027	0.006	38.829	0.003	0.003	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.038	-0.013	38.062	0.004	0.004	0.000	0.000	0.000	0.000
108	A	153	ASN	0	0.011	0.004	41.421	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.025	0.012	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	155	ARG	1	0.936	0.956	43.460	0.032	0.032	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.814	-0.919	42.106	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.775	-0.841	38.569	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	158	ILE	0	-0.035	-0.022	39.942	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	159	LEU	0	-0.011	0.000	41.905	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	160	ARG	1	0.832	0.905	33.368	0.102	0.102	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.013	-0.017	36.148	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	162	ASN	0	-0.032	0.007	38.949	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.923	-0.946	37.367	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	164	THR	0	-0.009	-0.029	32.296	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.040	-0.018	31.462	0.007	0.007	0.000	0.000	0.000	0.000
121	A	166	HIS	0	0.034	0.051	27.595	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	167	ILE	0	0.004	-0.002	23.585	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	168	LEU	0	0.018	0.016	27.878	0.023	0.023	0.000	0.000	0.000	0.000
124	A	169	VAL	0	0.008	0.001	26.827	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	170	GLY	0	0.052	0.003	29.590	0.019	0.019	0.000	0.000	0.000	0.000
126	A	171	THR	0	-0.024	0.008	32.000	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.059	0.003	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	173	GLY	0	0.032	0.020	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	174	ARG	1	0.830	0.900	37.791	0.062	0.062	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.038	0.019	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.014	0.012	37.160	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.839	-0.892	39.735	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	178	LEU	0	0.016	-0.005	38.174	0.001	0.001	0.000	0.000	0.000	0.000
134	A	179	ALA	0	0.007	0.016	38.330	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	SER	0	-0.063	-0.030	40.284	0.001	0.001	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.813	0.874	43.849	0.072	0.072	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.913	0.959	42.762	0.112	0.112	0.000	0.000	0.000	0.000
138	A	183	VAL	0	-0.007	0.012	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.007	0.004	36.769	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	185	ASP	-1	-0.791	-0.873	37.995	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	186	LEU	0	-0.027	-0.029	33.287	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	187	SER	0	0.029	-0.018	34.588	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.848	-0.911	32.271	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	189	CYS	0	-0.080	-0.020	29.931	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	190	SER	0	-0.007	-0.010	28.139	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	191	LEU	0	-0.045	-0.003	21.747	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	192	PHE	0	0.033	0.003	26.072	0.027	0.027	0.000	0.000	0.000	0.000
148	A	193	ILE	0	0.012	0.002	21.969	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	194	MET	0	-0.033	0.003	25.447	0.030	0.030	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.753	-0.880	23.483	-0.201	-0.201	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.927	-0.985	25.443	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	197	ALA	0	0.019	-0.004	27.329	0.013	0.013	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.759	-0.866	29.310	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	199	LYS	1	0.851	0.921	29.246	0.084	0.084	0.000	0.000	0.000	0.000
155	A	200	MET	0	-0.060	0.001	29.324	0.008	0.008	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.003	0.000	31.475	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.008	0.005	35.114	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	ARG	1	0.972	0.951	37.801	0.067	0.067	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.858	-0.900	40.456	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	205	PHE	0	0.007	-0.001	37.114	0.000	0.000	0.000	0.000	0.000	0.000
161	A	206	LYS	1	0.746	0.863	36.838	0.121	0.121	0.000	0.000	0.000	0.000
162	A	207	THR	0	0.033	0.002	38.107	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	208	ILE	0	0.001	0.010	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.007	0.000	33.200	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.790	-0.877	36.117	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	211	GLN	0	0.026	0.008	37.870	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.013	-0.008	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	LEU	0	-0.048	-0.021	32.050	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	214	SER	0	-0.051	-0.019	35.628	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	215	PHE	0	-0.031	-0.014	37.521	0.003	0.003	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.058	-0.005	31.298	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	217	PRO	0	0.014	0.024	32.077	0.007	0.007	0.000	0.000	0.000	0.000
173	A	218	PRO	0	0.029	0.003	33.581	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	219	THR	0	-0.035	-0.004	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	220	HIS	1	0.855	0.918	28.943	0.250	0.250	0.000	0.000	0.000	0.000
176	A	221	GLN	0	0.000	0.014	20.124	0.004	0.004	0.000	0.000	0.000	0.000
177	A	222	SER	0	-0.013	-0.028	25.556	0.025	0.025	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.046	-0.016	19.299	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.018	-0.017	22.976	0.031	0.031	0.000	0.000	0.000	0.000
180	A	225	PHE	0	0.034	0.017	17.932	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.011	-0.015	23.400	0.031	0.031	0.000	0.000	0.000	0.000
182	A	227	ALA	0	0.013	0.019	24.631	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	228	THR	0	-0.071	-0.061	25.977	0.007	0.007	0.000	0.000	0.000	0.000
184	A	229	PHE	0	0.074	0.019	24.910	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.060	0.045	30.616	0.001	0.001	0.000	0.000	0.000	0.000
186	A	231	LEU	0	0.054	0.020	34.277	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.024	-0.023	36.331	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	233	VAL	0	0.047	0.045	30.153	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	234	LYS	1	0.867	0.909	31.146	0.118	0.118	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.792	-0.865	33.024	-0.144	-0.144	0.000	0.000	0.000	0.000
191	A	236	PHE	0	0.059	0.004	31.010	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	237	MET	0	-0.039	-0.015	28.765	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	238	VAL	0	-0.011	-0.003	31.068	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.779	0.892	33.166	0.130	0.130	0.000	0.000	0.000	0.000
195	A	240	HIS	1	0.776	0.855	32.576	0.176	0.176	0.000	0.000	0.000	0.000
196	A	241	LEU	0	0.001	0.024	26.340	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.027	0.015	28.207	0.015	0.015	0.000	0.000	0.000	0.000
198	A	243	LYS	1	0.937	0.971	25.311	0.346	0.346	0.000	0.000	0.000	0.000
199	A	244	PRO	0	0.060	0.040	24.269	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	245	TYR	0	-0.097	-0.076	15.791	0.000	0.000	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.919	-0.967	21.281	-0.271	-0.271	0.000	0.000	0.000	0.000
202	A	247	ILE	0	0.018	0.014	15.842	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	248	ASN	0	-0.010	-0.023	16.808	0.065	0.065	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.047	0.016	20.845	0.040	0.040	0.000	0.000	0.000	0.000
205	A	250	MET	0	-0.076	-0.012	24.101	0.020	0.020	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.702	-0.822	26.028	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.931	-0.968	28.238	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.085	-0.017	22.728	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	254	THR	0	0.056	0.022	26.114	0.015	0.015	0.000	0.000	0.000	0.000
210	A	255	LEU	0	0.041	0.012	26.679	0.005	0.005	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.994	0.998	29.003	0.054	0.054	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.018	0.009	27.990	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.031	-0.001	24.741	0.009	0.009	0.000	0.000	0.000	0.000
214	A	259	THR	0	0.053	0.031	28.696	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	260	GLN	0	0.003	0.016	30.331	0.017	0.017	0.000	0.000	0.000	0.000
216	A	261	TYR	0	0.068	0.026	32.273	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	262	TYR	0	-0.023	-0.016	33.283	0.012	0.012	0.000	0.000	0.000	0.000
218	A	263	ALA	0	0.029	0.020	34.781	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	264	PHE	0	-0.008	-0.011	36.482	0.005	0.005	0.000	0.000	0.000	0.000
220	A	265	VAL	0	-0.014	-0.005	35.048	0.005	0.005	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.837	-0.914	38.518	0.131	0.131	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.745	-0.872	33.917	0.196	0.196	0.000	0.000	0.000	0.000
223	A	268	ARG	1	0.900	0.935	35.525	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	269	GLN	0	0.031	0.014	36.696	0.007	0.007	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.809	0.922	31.904	-0.170	-0.170	0.000	0.000	0.000	0.000
226	A	271	LEU	0	0.014	0.004	28.914	0.005	0.005	0.000	0.000	0.000	0.000
227	A	272	HIS	0	0.062	0.026	31.012	0.014	0.014	0.000	0.000	0.000	0.000
228	A	273	CYS	0	-0.022	0.012	33.463	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	274	LEU	0	0.042	0.013	25.812	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	275	ASN	0	0.021	0.018	29.061	0.021	0.021	0.000	0.000	0.000	0.000
231	A	276	THR	0	-0.007	-0.013	30.110	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	277	LEU	0	-0.002	0.006	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	278	PHE	0	0.003	-0.019	22.578	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	279	SER	0	-0.068	-0.019	27.421	0.002	0.002	0.000	0.000	0.000	0.000
235	A	280	LYS	1	0.925	0.963	29.940	-0.164	-0.164	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.041	-0.016	27.582	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	282	GLN	0	0.030	0.012	25.770	0.012	0.012	0.000	0.000	0.000	0.000
238	A	283	ILE	0	-0.042	-0.022	21.078	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	284	ASN	0	0.007	0.022	17.858	0.055	0.055	0.000	0.000	0.000	0.000
240	A	285	GLN	0	-0.025	-0.040	12.694	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	286	ALA	0	-0.002	-0.009	18.262	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.015	-0.005	16.404	0.060	0.060	0.000	0.000	0.000	0.000
243	A	288	ILE	0	-0.025	-0.005	19.948	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	289	PHE	0	0.039	0.015	20.494	0.032	0.032	0.000	0.000	0.000	0.000
245	A	290	CYS	0	-0.043	-0.019	24.055	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	291	ASN	0	-0.017	-0.033	25.811	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	292	SER	0	-0.014	-0.008	27.366	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	293	THR	0	0.081	0.028	23.667	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	294	ASN	0	0.042	0.026	24.339	0.046	0.046	0.000	0.000	0.000	0.000
250	A	295	ARG	1	0.725	0.815	26.778	-0.200	-0.200	0.000	0.000	0.000	0.000
251	A	296	VAL	0	-0.006	0.012	20.628	0.008	0.008	0.000	0.000	0.000	0.000
252	A	297	GLU	-1	-0.795	-0.871	21.675	0.532	0.532	0.000	0.000	0.000	0.000
253	A	298	LEU	0	-0.027	-0.017	23.487	0.013	0.013	0.000	0.000	0.000	0.000
254	A	299	LEU	0	-0.036	-0.013	24.788	0.002	0.002	0.000	0.000	0.000	0.000
255	A	300	ALA	0	0.052	0.017	20.397	0.003	0.003	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.829	0.913	22.394	-0.434	-0.434	0.000	0.000	0.000	0.000
257	A	302	LYS	1	0.970	0.986	24.331	-0.293	-0.293	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.001	-0.011	21.427	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	304	THR	0	0.005	-0.015	21.006	0.023	0.023	0.000	0.000	0.000	0.000
260	A	305	ASP	-1	-0.842	-0.895	22.867	0.450	0.450	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.080	-0.035	26.310	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	307	GLY	0	0.037	0.033	24.290	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	308	TYR	0	-0.102	-0.061	21.940	0.017	0.017	0.000	0.000	0.000	0.000
264	A	309	SER	0	-0.011	0.002	16.802	0.029	0.029	0.000	0.000	0.000	0.000
265	A	310	CYS	0	-0.030	-0.030	16.549	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.066	0.038	10.087	0.139	0.139	0.000	0.000	0.000	0.000
267	A	312	TYR	0	-0.006	-0.035	15.352	-0.101	-0.101	0.000	0.000	0.000	0.000
268	A	313	SER	0	0.023	0.002	14.369	0.067	0.067	0.000	0.000	0.000	0.000
269	A	314	HIS	0	-0.015	-0.040	16.607	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	315	ALA	0	0.007	0.000	18.894	0.029	0.029	0.000	0.000	0.000	0.000
271	A	316	ARG	1	0.895	0.946	20.889	-0.276	-0.276	0.000	0.000	0.000	0.000
272	A	317	MET	0	-0.028	0.029	14.898	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	318	LYS	1	0.919	0.954	16.122	-0.807	-0.807	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.016	-0.033	12.497	0.005	0.005	0.000	0.000	0.000	0.000
275	A	320	GLN	0	0.064	0.023	11.420	0.028	0.028	0.000	0.000	0.000	0.000
276	A	321	GLU	-1	-0.799	-0.889	10.538	1.158	1.158	0.000	0.000	0.000	0.000
277	A	322	ARG	1	0.785	0.877	11.530	-0.219	-0.219	0.000	0.000	0.000	0.000
278	A	323	ASN	0	0.015	0.007	8.001	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	324	LYS	1	0.915	0.950	6.705	-4.245	-4.245	0.000	0.000	0.000	0.000
280	A	325	VAL	0	0.009	0.008	7.289	0.294	0.294	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.023	-0.012	7.544	0.042	0.042	0.000	0.000	0.000	0.000
282	A	327	HIS	0	0.018	0.000	2.937	-1.334	0.319	0.559	-0.935	-1.277	-0.010
283	A	328	GLU	-1	-0.776	-0.853	5.592	4.689	4.689	0.000	0.000	0.000	0.000
284	A	329	PHE	0	-0.016	-0.016	6.907	-0.276	-0.276	0.000	0.000	0.000	0.000
285	A	330	ARG	1	0.800	0.873	4.630	0.558	0.624	-0.001	-0.004	-0.061	0.000
286	A	331	GLN	0	-0.040	-0.024	3.379	0.378	0.836	0.031	-0.162	-0.328	-0.001
287	A	332	GLY	0	0.009	0.023	7.797	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.820	0.900	5.752	-5.112	-5.112	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.049	-0.011	11.039	-0.089	-0.089	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.986	1.008	14.088	-0.505	-0.505	0.000	0.000	0.000	0.000
291	A	336	THR	0	0.000	-0.014	16.961	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	337	LEU	0	0.007	0.026	13.919	0.091	0.091	0.000	0.000	0.000	0.000
293	A	338	VAL	0	0.007	0.006	16.874	-0.087	-0.087	0.000	0.000	0.000	0.000
294	A	339	CYS	0	-0.025	-0.022	17.931	0.040	0.040	0.000	0.000	0.000	0.000
295	A	340	SER	0	0.022	-0.021	20.013	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	341	ASP	-1	-0.854	-0.889	19.457	0.191	0.191	0.000	0.000	0.000	0.000
297	A	342	LEU	0	0.046	0.037	16.643	0.059	0.059	0.000	0.000	0.000	0.000
298	A	343	LEU	0	0.035	0.015	11.529	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	344	THR	0	-0.019	-0.013	13.161	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	345	ARG	1	0.860	0.936	15.721	0.158	0.158	0.000	0.000	0.000	0.000
301	A	346	GLY	0	0.096	0.053	19.232	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	347	ILE	0	-0.002	-0.001	16.749	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.939	-0.976	13.594	-0.206	-0.206	0.000	0.000	0.000	0.000
304	A	349	ILE	0	0.026	0.021	11.639	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	350	GLN	0	-0.034	-0.040	14.183	0.048	0.048	0.000	0.000	0.000	0.000
306	A	351	ALA	0	0.035	0.024	15.123	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.033	-0.011	16.117	0.033	0.033	0.000	0.000	0.000	0.000
308	A	353	ASN	0	-0.002	-0.002	18.665	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	354	VAL	0	0.005	0.008	22.034	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.003	0.003	21.745	0.034	0.034	0.000	0.000	0.000	0.000
311	A	356	ILE	0	0.000	0.003	23.933	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	357	ASN	0	0.021	0.007	25.448	0.027	0.027	0.000	0.000	0.000	0.000
313	A	358	PHE	0	0.033	0.004	27.020	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	359	ASP	-1	-0.778	-0.852	28.602	0.200	0.200	0.000	0.000	0.000	0.000
315	A	360	PHE	0	0.063	0.042	29.576	0.003	0.003	0.000	0.000	0.000	0.000
316	A	361	PRO	0	0.003	0.012	29.341	0.004	0.004	0.000	0.000	0.000	0.000
317	A	362	LYS	1	0.848	0.895	31.327	-0.120	-0.120	0.000	0.000	0.000	0.000
318	A	363	THR	0	0.040	0.028	31.957	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	364	ALA	0	0.140	0.068	31.976	0.007	0.007	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.856	-0.919	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	366	THR	0	-0.049	-0.039	26.931	0.000	0.000	0.000	0.000	0.000	0.000
322	A	367	TYR	0	-0.026	-0.045	26.869	0.015	0.015	0.000	0.000	0.000	0.000
323	A	368	LEU	0	0.020	0.012	27.296	0.006	0.006	0.000	0.000	0.000	0.000
324	A	369	HIS	0	-0.088	-0.054	23.662	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	370	ARG	1	0.760	0.883	22.630	-0.152	-0.152	0.000	0.000	0.000	0.000
326	A	371	ILE	0	-0.012	-0.010	22.785	0.013	0.013	0.000	0.000	0.000	0.000
327	A	372	GLY	0	0.024	0.031	25.056	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	373	ARG	1	0.778	0.884	21.102	0.059	0.059	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.049	0.002	20.317	0.000	0.000	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.045	0.020	20.958	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	376	ARG	1	0.924	0.959	17.645	0.115	0.115	0.000	0.000	0.000	0.000
332	A	377	PHE	0	0.064	0.018	22.230	0.027	0.027	0.000	0.000	0.000	0.000
333	A	378	GLY	0	-0.003	0.004	25.634	0.015	0.015	0.000	0.000	0.000	0.000
334	A	379	HIS	0	-0.041	-0.012	20.938	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	380	LEU	0	0.013	0.020	24.572	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	381	GLY	0	0.001	-0.006	25.014	0.012	0.012	0.000	0.000	0.000	0.000
337	A	382	LEU	0	-0.016	0.014	25.868	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.005	-0.005	26.099	0.015	0.015	0.000	0.000	0.000	0.000
339	A	384	ILE	0	0.004	0.005	28.053	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	385	ASN	0	-0.008	-0.006	29.407	0.021	0.021	0.000	0.000	0.000	0.000
341	A	386	LEU	0	0.009	0.008	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	387	ILE	0	-0.019	0.002	33.302	0.001	0.001	0.000	0.000	0.000	0.000
343	A	388	ASN	0	0.014	-0.006	36.109	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	389	TRP	0	0.096	0.022	38.868	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	390	ASN	0	-0.013	-0.009	40.202	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	391	ASP	-1	-0.802	-0.866	36.064	0.109	0.109	0.000	0.000	0.000	0.000
347	A	392	ARG	1	0.917	0.964	38.835	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	393	PHE	0	0.028	0.007	41.623	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	394	ASN	0	-0.007	-0.008	36.722	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	395	LEU	0	0.008	0.007	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	396	TYR	0	0.038	0.016	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	397	LYS	1	0.851	0.924	37.282	-0.054	-0.054	0.000	0.000	0.000	0.000
353	A	398	ILE	0	-0.045	-0.029	33.208	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	399	GLU	-1	-0.845	-0.923	36.131	0.038	0.038	0.000	0.000	0.000	0.000
355	A	400	GLN	0	0.012	0.023	37.773	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.968	-0.998	37.123	0.018	0.018	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.064	-0.033	31.680	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	403	GLY	0	-0.016	0.013	35.536	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	404	THR	0	-0.064	-0.039	33.638	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.925	-0.955	36.154	0.030	0.030	0.000	0.000	0.000	0.000
361	A	406	ILE	0	-0.092	-0.053	33.778	0.006	0.006	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.070	0.049	36.426	0.003	0.003	0.000	0.000	0.000	0.000
363	A	408	ALA	0	-0.007	-0.018	37.397	0.008	0.008	0.000	0.000	0.000	0.000
364	A	409	ILE	0	-0.038	-0.019	33.521	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	410	PRO	0	0.013	0.024	36.377	0.000	0.000	0.000	0.000	0.000	0.000
366	A	411	ALA	0	-0.012	-0.017	37.677	0.008	0.008	0.000	0.000	0.000	0.000
367	A	412	THR	0	-0.041	-0.025	36.690	0.011	0.011	0.000	0.000	0.000	0.000
368	A	413	ILE	0	0.010	0.003	32.051	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	414	ASP	-1	-0.807	-0.878	33.875	0.052	0.052	0.000	0.000	0.000	0.000
370	A	415	LYS	1	0.971	0.970	29.897	-0.120	-0.120	0.000	0.000	0.000	0.000
371	A	416	SER	0	-0.019	-0.025	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	417	LEU	0	-0.025	-0.012	31.002	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	418	TYR	0	-0.077	-0.039	26.223	0.007	0.007	0.000	0.000	0.000	0.000
374	A	419	VAL	0	-0.012	0.006	25.501	0.016	0.016	0.000	0.000	0.000	0.000
375	A	420	ALA	0	-0.011	0.003	24.215	-0.014	-0.014	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.909	-0.952	24.979	0.040	0.040	0.000	0.000	0.000	0.000
377	A	422	ASN	0	-0.050	-0.023	18.779	-0.028	-0.028	0.000	0.000	0.000	0.000

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