FMO DATABASE

FMODB ID: 49Z9N

Calculation Name: 4N4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N4A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N1G2

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	398
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7436743.427818
FMO2-HF: Nuclear repulsion	7272413.906208
FMO2-HF: Total energy	-164329.52161
FMO2-MP2: Total energy	-164797.195453

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:140:ASN)

Summations of interaction energy for fragment #1(A:140: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.
-3.026	-1.401	-0.017	-0.702	-0.905	0

Interaction energy analysis for fragmet #1(A:140:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.024

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].
3	A	142	ASP	-1	-0.816	-0.901	3.877	1.972	3.546	-0.016	-0.699	-0.859
4	A	143	TRP	0	-0.016	-0.029	6.881	-0.769	-0.769	0.000	0.000	0.000
5	A	144	ARG	1	0.906	0.953	10.172	-0.655	-0.655	0.000	0.000	0.000
6	A	145	ASP	-1	-0.865	-0.907	10.826	-1.277	-1.277	0.000	0.000	0.000
7	A	146	GLU	-1	-0.826	-0.888	12.754	-0.243	-0.243	0.000	0.000	0.000
8	A	147	PRO	0	-0.028	-0.009	15.271	0.057	0.057	0.000	0.000	0.000
9	A	148	GLU	-1	-0.827	-0.924	18.934	-0.056	-0.056	0.000	0.000	0.000
10	A	149	PRO	0	-0.032	-0.006	19.956	-0.007	-0.007	0.000	0.000	0.000
11	A	150	SER	0	0.036	0.014	22.571	0.029	0.029	0.000	0.000	0.000
12	A	151	ALA	0	0.034	0.009	25.938	-0.006	-0.006	0.000	0.000	0.000
13	A	152	CYS	0	-0.073	-0.024	27.639	0.002	0.002	0.000	0.000	0.000
14	A	153	GLU	-1	-0.763	-0.885	25.952	-0.161	-0.161	0.000	0.000	0.000
15	A	154	GLN	0	-0.013	-0.014	23.964	0.035	0.035	0.000	0.000	0.000
16	A	155	VAL	0	0.006	0.004	25.750	-0.023	-0.023	0.000	0.000	0.000
17	A	156	SER	0	0.001	0.010	24.609	-0.010	-0.010	0.000	0.000	0.000
18	A	157	TRP	0	0.011	-0.009	26.690	0.007	0.007	0.000	0.000	0.000
19	A	158	PHE	0	0.022	0.016	27.157	-0.023	-0.023	0.000	0.000	0.000
20	A	159	PRO	0	-0.005	-0.010	29.054	0.013	0.013	0.000	0.000	0.000
21	A	160	GLU	-1	-0.974	-0.983	32.263	-0.166	-0.166	0.000	0.000	0.000
22	A	161	CYS	0	-0.029	0.013	35.653	-0.001	-0.001	0.000	0.000	0.000
23	A	162	THR	0	0.000	-0.008	36.680	0.011	0.011	0.000	0.000	0.000
24	A	163	THR	0	-0.043	-0.016	36.997	0.006	0.006	0.000	0.000	0.000
25	A	164	GLU	-1	-0.891	-0.942	39.708	-0.121	-0.121	0.000	0.000	0.000
26	A	165	ILE	0	-0.068	-0.039	41.052	-0.007	-0.007	0.000	0.000	0.000
27	A	166	PRO	0	0.013	0.005	38.910	0.005	0.005	0.000	0.000	0.000
28	A	167	ASP	-1	-0.841	-0.917	42.239	-0.097	-0.097	0.000	0.000	0.000
29	A	168	THR	0	-0.069	-0.091	44.227	-0.002	-0.002	0.000	0.000	0.000
30	A	169	GLN	0	-0.151	-0.075	45.718	0.006	0.006	0.000	0.000	0.000
31	A	170	GLU	-1	-0.883	-0.936	40.932	-0.142	-0.142	0.000	0.000	0.000
32	A	171	MET	0	-0.044	-0.031	39.869	-0.006	-0.006	0.000	0.000	0.000
33	A	172	SER	0	-0.051	-0.040	41.355	0.001	0.001	0.000	0.000	0.000
34	A	173	ASP	-1	-0.929	-0.940	41.139	-0.097	-0.097	0.000	0.000	0.000
35	A	174	TRP	0	-0.035	-0.021	36.885	-0.011	-0.011	0.000	0.000	0.000
36	A	175	MET	0	-0.038	0.011	35.997	-0.003	-0.003	0.000	0.000	0.000
37	A	176	VAL	0	0.005	0.004	33.520	0.006	0.006	0.000	0.000	0.000
38	A	177	VAL	0	-0.019	-0.025	34.767	0.000	0.000	0.000	0.000	0.000
39	A	178	GLY	0	0.012	0.008	32.890	-0.005	-0.005	0.000	0.000	0.000
40	A	179	LYS	1	0.803	0.877	31.201	0.052	0.052	0.000	0.000	0.000
41	A	180	ARG	1	0.815	0.900	30.366	0.029	0.029	0.000	0.000	0.000
42	A	181	LYS	1	0.762	0.873	21.766	0.220	0.220	0.000	0.000	0.000
43	A	182	MET	0	-0.042	-0.032	24.474	0.004	0.004	0.000	0.000	0.000
44	A	183	ILE	0	-0.012	0.006	19.388	0.030	0.030	0.000	0.000	0.000
45	A	184	ILE	0	0.028	0.003	16.331	-0.015	-0.015	0.000	0.000	0.000
46	A	185	GLU	-1	-0.814	-0.920	14.372	-0.159	-0.159	0.000	0.000	0.000
47	A	186	ASP	-1	-0.811	-0.901	15.599	-0.289	-0.289	0.000	0.000	0.000
48	A	187	GLU	-1	-0.866	-0.917	18.370	-0.247	-0.247	0.000	0.000	0.000
49	A	188	THR	0	-0.008	-0.019	15.722	-0.016	-0.016	0.000	0.000	0.000
50	A	189	GLU	-1	-0.859	-0.910	18.223	-0.387	-0.387	0.000	0.000	0.000
51	A	190	PHE	0	0.008	-0.004	20.276	0.005	0.005	0.000	0.000	0.000
52	A	191	CYS	0	-0.027	-0.017	13.830	-0.032	-0.032	0.000	0.000	0.000
53	A	192	GLY	0	0.024	0.025	14.193	0.044	0.044	0.000	0.000	0.000
54	A	193	GLU	-1	-0.914	-0.966	12.778	-0.742	-0.742	0.000	0.000	0.000
55	A	194	GLU	-1	-0.873	-0.921	6.385	-2.927	-2.927	0.000	0.000	0.000
56	A	195	LEU	0	-0.009	0.000	8.248	-0.321	-0.321	0.000	0.000	0.000
57	A	196	LEU	0	0.021	0.007	9.192	-0.010	-0.010	0.000	0.000	0.000
58	A	197	HIS	0	-0.009	-0.012	9.276	0.102	0.102	0.000	0.000	0.000
59	A	198	SER	0	0.006	-0.011	4.663	-0.488	-0.437	-0.001	-0.003	-0.046
60	A	199	VAL	0	-0.042	-0.019	6.252	0.507	0.507	0.000	0.000	0.000
61	A	200	LEU	0	-0.011	-0.005	8.715	0.407	0.407	0.000	0.000	0.000
62	A	201	GLN	0	-0.011	0.012	6.675	0.192	0.192	0.000	0.000	0.000
63	A	202	CYS	0	-0.047	-0.028	5.732	0.682	0.682	0.000	0.000	0.000
64	A	203	LYS	1	0.819	0.909	8.168	0.522	0.522	0.000	0.000	0.000
65	A	204	SER	0	-0.040	-0.024	10.748	0.148	0.148	0.000	0.000	0.000
66	A	205	VAL	0	-0.010	-0.008	7.805	0.076	0.076	0.000	0.000	0.000
67	A	206	PHE	0	-0.040	-0.030	10.983	-0.023	-0.023	0.000	0.000	0.000
68	A	207	ASP	-1	-0.914	-0.972	12.874	0.334	0.334	0.000	0.000	0.000
69	A	208	VAL	0	-0.057	-0.016	14.359	-0.061	-0.061	0.000	0.000	0.000
70	A	209	LEU	0	-0.052	-0.014	12.599	0.011	0.011	0.000	0.000	0.000
71	A	210	ASP	-1	-0.741	-0.869	16.509	0.364	0.364	0.000	0.000	0.000
72	A	211	GLY	0	0.086	0.038	19.486	0.007	0.007	0.000	0.000	0.000
73	A	212	GLU	-1	-0.960	-0.965	21.459	0.289	0.289	0.000	0.000	0.000
74	A	213	GLU	-1	-0.950	-0.970	17.406	0.746	0.746	0.000	0.000	0.000
75	A	214	MET	0	0.053	0.054	16.519	-0.039	-0.039	0.000	0.000	0.000
76	A	215	ARG	1	0.825	0.877	17.966	-0.352	-0.352	0.000	0.000	0.000
77	A	216	ARG	1	0.833	0.900	21.245	-0.424	-0.424	0.000	0.000	0.000
78	A	217	ALA	0	0.015	0.019	16.336	-0.033	-0.033	0.000	0.000	0.000
79	A	218	ARG	1	0.947	0.961	17.691	-0.326	-0.326	0.000	0.000	0.000
80	A	219	THR	0	-0.074	-0.044	18.545	-0.054	-0.054	0.000	0.000	0.000
81	A	220	ARG	1	0.878	0.951	18.370	-0.536	-0.536	0.000	0.000	0.000
82	A	221	ALA	0	0.028	0.026	15.788	-0.026	-0.026	0.000	0.000	0.000
83	A	222	ASN	0	0.002	-0.017	17.805	-0.087	-0.087	0.000	0.000	0.000
84	A	223	PRO	0	0.023	0.010	18.991	0.012	0.012	0.000	0.000	0.000
85	A	224	TYR	0	0.046	0.002	21.646	-0.003	-0.003	0.000	0.000	0.000
86	A	225	GLU	-1	-0.788	-0.841	23.175	0.120	0.120	0.000	0.000	0.000
87	A	226	MET	0	-0.026	-0.009	25.356	-0.010	-0.010	0.000	0.000	0.000
88	A	227	ILE	0	0.051	0.037	27.669	-0.003	-0.003	0.000	0.000	0.000
89	A	228	ARG	1	0.768	0.884	24.835	-0.057	-0.057	0.000	0.000	0.000
90	A	229	GLY	0	-0.034	-0.031	29.441	0.003	0.003	0.000	0.000	0.000
91	A	230	VAL	0	-0.010	0.017	32.611	0.005	0.005	0.000	0.000	0.000
92	A	231	PHE	0	0.020	0.018	35.159	-0.008	-0.008	0.000	0.000	0.000
93	A	232	PHE	0	-0.023	-0.013	36.579	-0.002	-0.002	0.000	0.000	0.000
94	A	233	LEU	0	-0.017	-0.003	37.372	0.008	0.008	0.000	0.000	0.000
95	A	234	ASN	0	-0.080	-0.051	36.293	0.010	0.010	0.000	0.000	0.000
96	A	235	ARG	1	0.957	0.960	30.022	-0.079	-0.079	0.000	0.000	0.000
97	A	236	ALA	0	-0.017	0.002	32.291	-0.008	-0.008	0.000	0.000	0.000
98	A	237	ALA	0	0.074	0.044	33.297	-0.012	-0.012	0.000	0.000	0.000
99	A	238	MET	0	0.005	0.009	32.001	-0.013	-0.013	0.000	0.000	0.000
100	A	239	LYS	1	0.795	0.891	26.591	0.027	0.027	0.000	0.000	0.000
101	A	240	MET	0	0.014	0.013	31.377	-0.016	-0.016	0.000	0.000	0.000
102	A	241	ALA	0	-0.023	-0.012	34.461	-0.008	-0.008	0.000	0.000	0.000
103	A	242	ASN	0	-0.003	-0.006	28.705	0.001	0.001	0.000	0.000	0.000
104	A	243	MET	0	0.008	0.009	29.517	-0.018	-0.018	0.000	0.000	0.000
105	A	244	ASP	-1	-0.735	-0.826	32.319	-0.082	-0.082	0.000	0.000	0.000
106	A	245	PHE	0	-0.053	-0.026	32.656	0.001	0.001	0.000	0.000	0.000
107	A	246	VAL	0	-0.011	0.005	29.595	-0.004	-0.004	0.000	0.000	0.000
108	A	247	PHE	0	0.007	-0.006	29.494	-0.010	-0.010	0.000	0.000	0.000
109	A	248	ASP	-1	-0.801	-0.888	34.986	-0.123	-0.123	0.000	0.000	0.000
110	A	249	ARG	1	0.800	0.887	37.918	0.081	0.081	0.000	0.000	0.000
111	A	250	MET	0	-0.040	0.010	35.352	0.005	0.005	0.000	0.000	0.000
112	A	251	PHE	0	0.008	0.010	34.583	0.003	0.003	0.000	0.000	0.000
113	A	252	THR	0	-0.012	-0.046	40.367	0.007	0.007	0.000	0.000	0.000
114	A	253	ASN	0	-0.062	-0.035	42.811	0.009	0.009	0.000	0.000	0.000
115	A	254	PRO	0	0.042	0.045	43.667	-0.005	-0.005	0.000	0.000	0.000
116	A	255	ARG	1	0.879	0.928	43.257	0.096	0.096	0.000	0.000	0.000
117	A	256	ASP	-1	-0.701	-0.840	46.495	-0.079	-0.079	0.000	0.000	0.000
118	A	257	SER	0	0.031	0.006	47.497	-0.003	-0.003	0.000	0.000	0.000
119	A	258	TYR	0	-0.079	-0.035	48.669	-0.003	-0.003	0.000	0.000	0.000
120	A	259	GLY	0	0.018	0.021	46.517	0.000	0.000	0.000	0.000	0.000
121	A	260	LYS	1	0.825	0.899	47.476	0.072	0.072	0.000	0.000	0.000
122	A	261	PRO	0	0.003	0.000	47.842	-0.001	-0.001	0.000	0.000	0.000
123	A	262	LEU	0	0.027	0.007	47.384	0.003	0.003	0.000	0.000	0.000
124	A	263	VAL	0	0.004	0.010	49.301	0.003	0.003	0.000	0.000	0.000
125	A	264	LYS	1	0.775	0.886	50.615	0.055	0.055	0.000	0.000	0.000
126	A	265	ASP	-1	-0.789	-0.885	51.179	-0.040	-0.040	0.000	0.000	0.000
127	A	266	ARG	1	0.808	0.878	53.746	0.041	0.041	0.000	0.000	0.000
128	A	267	GLU	-1	-0.811	-0.904	54.784	-0.048	-0.048	0.000	0.000	0.000
129	A	268	ALA	0	-0.031	-0.006	56.796	0.001	0.001	0.000	0.000	0.000
130	A	269	GLU	-1	-0.876	-0.921	52.854	-0.049	-0.049	0.000	0.000	0.000
131	A	270	LEU	0	-0.033	-0.011	51.603	0.000	0.000	0.000	0.000	0.000
132	A	271	LEU	0	-0.043	-0.030	44.316	-0.003	-0.003	0.000	0.000	0.000
133	A	272	TYR	0	0.037	0.025	47.788	0.002	0.002	0.000	0.000	0.000
134	A	273	PHE	0	-0.022	-0.010	42.327	-0.005	-0.005	0.000	0.000	0.000
135	A	274	ALA	0	0.052	0.019	42.174	0.005	0.005	0.000	0.000	0.000
136	A	275	ASP	-1	-0.741	-0.859	38.565	-0.031	-0.031	0.000	0.000	0.000
137	A	276	VAL	0	0.031	0.019	37.976	0.007	0.007	0.000	0.000	0.000
138	A	277	CYS	0	0.056	0.022	34.497	-0.003	-0.003	0.000	0.000	0.000
139	A	278	ALA	0	0.021	0.004	33.984	0.005	0.005	0.000	0.000	0.000
140	A	279	GLY	0	0.011	-0.014	35.942	0.009	0.009	0.000	0.000	0.000
141	A	280	PRO	0	-0.056	-0.002	38.438	0.002	0.002	0.000	0.000	0.000
142	A	281	GLY	0	0.096	0.045	39.904	0.005	0.005	0.000	0.000	0.000
143	A	282	GLY	0	-0.004	-0.007	37.095	0.000	0.000	0.000	0.000	0.000
144	A	283	PHE	0	-0.021	-0.027	32.102	-0.001	-0.001	0.000	0.000	0.000
145	A	284	SER	0	0.000	-0.033	37.289	-0.005	-0.005	0.000	0.000	0.000
146	A	285	GLU	-1	-0.740	-0.846	39.795	0.008	0.008	0.000	0.000	0.000
147	A	286	TYR	0	-0.047	-0.029	38.129	0.002	0.002	0.000	0.000	0.000
148	A	287	VAL	0	0.006	0.005	40.253	-0.002	-0.002	0.000	0.000	0.000
149	A	288	LEU	0	0.013	0.010	42.472	-0.001	-0.001	0.000	0.000	0.000
150	A	289	TRP	0	-0.018	0.006	41.281	0.000	0.000	0.000	0.000	0.000
151	A	290	ARG	1	0.794	0.888	39.632	0.047	0.047	0.000	0.000	0.000
152	A	291	LYS	1	0.853	0.915	44.740	0.046	0.046	0.000	0.000	0.000
153	A	292	LYS	1	0.834	0.914	47.581	0.017	0.017	0.000	0.000	0.000
154	A	293	TRP	0	0.041	0.009	49.644	0.000	0.000	0.000	0.000	0.000
155	A	294	HIS	0	-0.053	-0.012	50.967	0.000	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.006	-0.009	47.281	-0.005	-0.005	0.000	0.000	0.000
157	A	296	LYS	1	0.819	0.926	48.558	0.024	0.024	0.000	0.000	0.000
158	A	297	GLY	0	0.004	0.010	45.623	-0.005	-0.005	0.000	0.000	0.000
159	A	298	PHE	0	0.010	-0.004	45.373	0.004	0.004	0.000	0.000	0.000
160	A	299	GLY	0	0.023	0.005	43.089	-0.004	-0.004	0.000	0.000	0.000
161	A	300	MET	0	-0.012	-0.014	41.099	0.003	0.003	0.000	0.000	0.000
162	A	301	THR	0	-0.038	-0.028	40.336	-0.002	-0.002	0.000	0.000	0.000
163	A	302	LEU	0	-0.024	-0.002	34.671	-0.001	-0.001	0.000	0.000	0.000
164	A	303	LYS	1	0.829	0.904	36.944	-0.037	-0.037	0.000	0.000	0.000
165	A	304	GLY	0	0.006	0.018	39.450	-0.001	-0.001	0.000	0.000	0.000
166	A	305	PRO	0	0.001	-0.014	42.862	-0.003	-0.003	0.000	0.000	0.000
167	A	306	ASN	0	-0.002	-0.014	44.684	-0.003	-0.003	0.000	0.000	0.000
168	A	307	ASP	-1	-0.785	-0.878	39.666	0.037	0.037	0.000	0.000	0.000
169	A	308	PHE	0	-0.023	-0.011	40.518	0.000	0.000	0.000	0.000	0.000
170	A	309	LYS	1	0.758	0.910	37.608	-0.017	-0.017	0.000	0.000	0.000
171	A	310	LEU	0	0.014	-0.005	42.403	-0.005	-0.005	0.000	0.000	0.000
172	A	311	GLU	-1	-0.808	-0.907	41.396	0.024	0.024	0.000	0.000	0.000
173	A	312	ASP	-1	-0.814	-0.881	43.841	-0.002	-0.002	0.000	0.000	0.000
174	A	313	PHE	0	-0.005	-0.006	45.654	-0.001	-0.001	0.000	0.000	0.000
175	A	314	TYR	0	0.003	-0.011	46.736	-0.002	-0.002	0.000	0.000	0.000
176	A	315	SER	0	0.016	-0.031	44.649	-0.003	-0.003	0.000	0.000	0.000
177	A	316	ALA	0	-0.029	-0.003	46.984	0.000	0.000	0.000	0.000	0.000
178	A	317	SER	0	-0.054	-0.014	49.710	0.001	0.001	0.000	0.000	0.000
179	A	318	SER	0	0.027	0.008	51.379	-0.003	-0.003	0.000	0.000	0.000
180	A	319	GLU	-1	-0.964	-0.977	52.654	-0.015	-0.015	0.000	0.000	0.000
181	A	320	LEU	0	-0.007	-0.007	49.821	-0.003	-0.003	0.000	0.000	0.000
182	A	321	PHE	0	-0.021	-0.011	43.053	-0.004	-0.004	0.000	0.000	0.000
183	A	322	GLU	-1	-0.853	-0.925	48.178	-0.014	-0.014	0.000	0.000	0.000
184	A	323	PRO	0	-0.018	-0.010	46.446	-0.003	-0.003	0.000	0.000	0.000
185	A	324	TYR	0	-0.003	0.012	46.670	0.000	0.000	0.000	0.000	0.000
186	A	325	TYR	0	-0.046	-0.019	47.291	0.001	0.001	0.000	0.000	0.000
187	A	334	GLY	0	0.045	0.012	42.528	0.000	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.835	-0.888	40.229	-0.019	-0.019	0.000	0.000	0.000
189	A	336	ILE	0	0.035	0.013	37.311	-0.002	-0.002	0.000	0.000	0.000
190	A	337	THR	0	-0.011	-0.027	37.131	-0.005	-0.005	0.000	0.000	0.000
191	A	338	ARG	1	0.831	0.930	40.028	0.008	0.008	0.000	0.000	0.000
192	A	339	PRO	0	0.059	0.023	43.850	-0.001	-0.001	0.000	0.000	0.000
193	A	340	GLU	-1	-0.769	-0.865	45.606	-0.023	-0.023	0.000	0.000	0.000
194	A	341	ASN	0	-0.033	-0.025	44.304	0.001	0.001	0.000	0.000	0.000
195	A	342	ILE	0	-0.002	0.011	41.260	-0.001	-0.001	0.000	0.000	0.000
196	A	343	SER	0	-0.013	-0.027	44.967	-0.003	-0.003	0.000	0.000	0.000
197	A	344	ALA	0	-0.044	-0.016	48.564	0.000	0.000	0.000	0.000	0.000
198	A	345	PHE	0	0.035	0.002	43.243	0.000	0.000	0.000	0.000	0.000
199	A	346	ARG	1	0.928	0.957	46.634	0.060	0.060	0.000	0.000	0.000
200	A	347	ASN	0	-0.020	-0.009	47.860	-0.003	-0.003	0.000	0.000	0.000
201	A	348	PHE	0	0.027	0.026	48.514	0.000	0.000	0.000	0.000	0.000
202	A	349	VAL	0	0.038	0.019	46.053	0.001	0.001	0.000	0.000	0.000
203	A	350	LEU	0	-0.005	0.016	48.575	-0.001	-0.001	0.000	0.000	0.000
204	A	351	ASP	-1	-0.868	-0.923	51.461	-0.034	-0.034	0.000	0.000	0.000
205	A	352	ASN	0	-0.078	-0.028	52.086	0.002	0.002	0.000	0.000	0.000
206	A	353	THR	0	-0.073	-0.065	49.132	-0.002	-0.002	0.000	0.000	0.000
207	A	354	ASP	-1	-0.875	-0.931	52.580	-0.044	-0.044	0.000	0.000	0.000
208	A	355	ARG	1	0.806	0.865	53.462	0.039	0.039	0.000	0.000	0.000
209	A	356	LYS	1	0.841	0.935	51.394	0.045	0.045	0.000	0.000	0.000
210	A	357	GLY	0	0.093	0.055	47.929	-0.004	-0.004	0.000	0.000	0.000
211	A	358	VAL	0	-0.046	-0.022	43.631	0.002	0.002	0.000	0.000	0.000
212	A	359	HIS	0	-0.003	0.003	45.153	-0.005	-0.005	0.000	0.000	0.000
213	A	360	PHE	0	-0.008	-0.023	39.026	-0.007	-0.007	0.000	0.000	0.000
214	A	361	LEU	0	0.009	0.019	37.896	0.008	0.008	0.000	0.000	0.000
215	A	362	MET	0	-0.031	0.004	36.063	-0.009	-0.009	0.000	0.000	0.000
216	A	363	ALA	0	0.019	0.008	34.505	0.009	0.009	0.000	0.000	0.000
217	A	364	ASP	-1	-0.821	-0.909	29.803	-0.050	-0.050	0.000	0.000	0.000
218	A	365	GLY	0	0.036	0.024	30.378	0.009	0.009	0.000	0.000	0.000
219	A	366	GLY	0	0.022	0.000	27.442	-0.008	-0.008	0.000	0.000	0.000
220	A	367	PHE	0	-0.074	-0.025	28.175	0.008	0.008	0.000	0.000	0.000
221	A	368	SER	0	-0.010	-0.024	24.330	-0.008	-0.008	0.000	0.000	0.000
222	A	369	VAL	0	-0.033	-0.020	23.985	0.004	0.004	0.000	0.000	0.000
223	A	370	GLU	-1	-0.942	-0.973	23.517	0.204	0.204	0.000	0.000	0.000
224	A	371	GLY	0	0.021	0.013	20.380	-0.010	-0.010	0.000	0.000	0.000
225	A	372	GLN	0	-0.003	-0.007	19.316	-0.012	-0.012	0.000	0.000	0.000
226	A	373	GLU	-1	-0.728	-0.845	16.190	-0.123	-0.123	0.000	0.000	0.000
227	A	374	ASN	0	-0.013	-0.017	14.240	-0.042	-0.042	0.000	0.000	0.000
228	A	375	LEU	0	0.046	0.023	17.902	-0.039	-0.039	0.000	0.000	0.000
229	A	376	GLN	0	0.028	0.030	20.849	0.019	0.019	0.000	0.000	0.000
230	A	377	GLU	-1	-0.711	-0.794	21.231	-0.259	-0.259	0.000	0.000	0.000
231	A	378	ILE	0	0.010	-0.002	21.825	0.008	0.008	0.000	0.000	0.000
232	A	379	LEU	0	-0.030	-0.019	24.980	0.008	0.008	0.000	0.000	0.000
233	A	380	SER	0	-0.029	-0.024	26.402	0.012	0.012	0.000	0.000	0.000
234	A	381	LYS	1	0.822	0.916	28.107	0.104	0.104	0.000	0.000	0.000
235	A	382	GLN	0	0.033	0.001	29.562	0.000	0.000	0.000	0.000	0.000
236	A	383	LEU	0	-0.010	0.010	31.303	0.001	0.001	0.000	0.000	0.000
237	A	384	LEU	0	0.039	0.014	27.516	0.000	0.000	0.000	0.000	0.000
238	A	385	LEU	0	0.000	0.015	31.536	-0.003	-0.003	0.000	0.000	0.000
239	A	386	CYS	0	-0.044	-0.024	34.171	0.003	0.003	0.000	0.000	0.000
240	A	387	GLN	0	-0.035	-0.043	33.659	0.002	0.002	0.000	0.000	0.000
241	A	388	PHE	0	0.004	-0.013	29.648	0.000	0.000	0.000	0.000	0.000
242	A	389	LEU	0	-0.008	0.013	35.834	0.001	0.001	0.000	0.000	0.000
243	A	390	MET	0	-0.005	0.017	38.896	0.004	0.004	0.000	0.000	0.000
244	A	391	ALA	0	0.012	-0.001	37.600	0.003	0.003	0.000	0.000	0.000
245	A	392	LEU	0	0.011	0.009	38.656	0.002	0.002	0.000	0.000	0.000
246	A	393	SER	0	-0.050	-0.044	41.624	0.005	0.005	0.000	0.000	0.000
247	A	394	ILE	0	-0.033	-0.018	42.450	0.005	0.005	0.000	0.000	0.000
248	A	395	VAL	0	-0.036	0.009	40.533	0.004	0.004	0.000	0.000	0.000
249	A	396	ARG	1	0.833	0.931	43.984	0.058	0.058	0.000	0.000	0.000
250	A	397	THR	0	0.038	0.004	45.175	-0.003	-0.003	0.000	0.000	0.000
251	A	398	GLY	0	-0.050	-0.022	44.647	0.004	0.004	0.000	0.000	0.000
252	A	399	GLY	0	-0.020	-0.006	43.228	-0.002	-0.002	0.000	0.000	0.000
253	A	400	HIS	0	-0.007	-0.007	38.264	-0.013	-0.013	0.000	0.000	0.000
254	A	401	PHE	0	0.007	-0.009	34.200	0.010	0.010	0.000	0.000	0.000
255	A	402	ILE	0	-0.012	0.002	31.198	-0.012	-0.012	0.000	0.000	0.000
256	A	403	CYS	0	-0.016	-0.001	30.466	0.018	0.018	0.000	0.000	0.000
257	A	404	LYS	1	0.789	0.906	26.080	0.027	0.027	0.000	0.000	0.000
258	A	405	THR	0	0.021	0.011	24.479	0.011	0.011	0.000	0.000	0.000
259	A	406	PHE	0	-0.010	-0.016	21.177	0.012	0.012	0.000	0.000	0.000
260	A	407	ASP	-1	-0.761	-0.854	17.041	-0.388	-0.388	0.000	0.000	0.000
261	A	408	LEU	0	-0.032	-0.020	19.988	0.043	0.043	0.000	0.000	0.000
262	A	409	PHE	0	0.030	0.011	14.929	-0.036	-0.036	0.000	0.000	0.000
263	A	410	THR	0	-0.016	-0.011	20.260	0.003	0.003	0.000	0.000	0.000
264	A	411	PRO	0	0.049	0.015	23.418	0.001	0.001	0.000	0.000	0.000
265	A	412	PHE	0	-0.031	-0.011	26.314	0.016	0.016	0.000	0.000	0.000
266	A	413	SER	0	-0.045	-0.055	24.800	0.020	0.020	0.000	0.000	0.000
267	A	414	VAL	0	0.023	0.016	23.731	0.007	0.007	0.000	0.000	0.000
268	A	415	GLY	0	0.044	0.019	26.758	0.004	0.004	0.000	0.000	0.000
269	A	416	LEU	0	-0.037	-0.024	29.964	0.012	0.012	0.000	0.000	0.000
270	A	417	VAL	0	-0.035	-0.028	27.060	0.010	0.010	0.000	0.000	0.000
271	A	418	TYR	0	-0.005	-0.011	30.181	0.010	0.010	0.000	0.000	0.000
272	A	419	LEU	0	0.045	0.015	31.973	0.009	0.009	0.000	0.000	0.000
273	A	420	LEU	0	-0.043	-0.019	31.863	0.009	0.009	0.000	0.000	0.000
274	A	421	TYR	0	-0.070	-0.072	32.217	0.006	0.006	0.000	0.000	0.000
275	A	422	CYS	0	0.028	0.014	34.259	0.002	0.002	0.000	0.000	0.000
276	A	423	CYS	0	-0.045	-0.016	37.535	0.010	0.010	0.000	0.000	0.000
277	A	424	PHE	0	-0.016	-0.021	36.672	0.012	0.012	0.000	0.000	0.000
278	A	425	GLU	-1	-0.888	-0.933	38.208	-0.138	-0.138	0.000	0.000	0.000
279	A	426	ARG	1	0.854	0.935	34.418	0.172	0.172	0.000	0.000	0.000
280	A	427	VAL	0	0.046	0.026	30.324	0.012	0.012	0.000	0.000	0.000
281	A	428	CYS	0	-0.074	-0.027	28.330	-0.013	-0.013	0.000	0.000	0.000
282	A	429	LEU	0	0.055	0.036	23.714	0.023	0.023	0.000	0.000	0.000
283	A	430	PHE	0	0.007	0.000	24.671	-0.024	-0.024	0.000	0.000	0.000
284	A	431	LYS	1	0.863	0.919	18.307	0.212	0.212	0.000	0.000	0.000
285	A	432	PRO	0	0.009	0.030	23.340	-0.010	-0.010	0.000	0.000	0.000
286	A	433	ILE	0	0.037	0.027	23.439	0.014	0.014	0.000	0.000	0.000
287	A	434	THR	0	-0.059	-0.048	24.780	0.028	0.028	0.000	0.000	0.000
288	A	435	SER	0	-0.072	-0.032	22.707	0.020	0.020	0.000	0.000	0.000
289	A	436	ARG	1	0.799	0.844	20.092	-0.073	-0.073	0.000	0.000	0.000
290	A	437	PRO	0	0.035	0.018	16.763	-0.017	-0.017	0.000	0.000	0.000
291	A	438	ALA	0	0.045	0.020	14.657	-0.070	-0.070	0.000	0.000	0.000
292	A	439	ASN	0	-0.019	0.003	15.287	0.011	0.011	0.000	0.000	0.000
293	A	440	SER	0	0.004	-0.057	16.944	-0.061	-0.061	0.000	0.000	0.000
294	A	441	GLU	-1	-0.851	-0.872	18.458	-0.072	-0.072	0.000	0.000	0.000
295	A	442	ARG	1	0.865	0.938	17.791	0.341	0.341	0.000	0.000	0.000
296	A	443	TYR	0	-0.047	-0.070	23.629	0.037	0.037	0.000	0.000	0.000
297	A	444	VAL	0	0.051	0.037	27.174	-0.024	-0.024	0.000	0.000	0.000
298	A	445	VAL	0	-0.048	-0.031	28.976	0.023	0.023	0.000	0.000	0.000
299	A	446	CYS	0	-0.016	0.009	31.747	-0.018	-0.018	0.000	0.000	0.000
300	A	447	LYS	1	0.772	0.840	34.789	0.145	0.145	0.000	0.000	0.000
301	A	448	GLY	0	0.043	0.016	37.740	-0.006	-0.006	0.000	0.000	0.000
302	A	449	LEU	0	-0.057	-0.004	40.761	-0.006	-0.006	0.000	0.000	0.000
303	A	450	LYS	1	0.961	0.988	38.987	0.159	0.159	0.000	0.000	0.000
304	A	451	VAL	0	-0.029	-0.036	43.894	0.006	0.006	0.000	0.000	0.000
305	A	452	GLY	0	0.026	0.013	46.152	-0.004	-0.004	0.000	0.000	0.000
306	A	453	ILE	0	0.035	0.026	42.178	-0.003	-0.003	0.000	0.000	0.000
307	A	454	ASP	-1	-0.845	-0.911	43.619	-0.078	-0.078	0.000	0.000	0.000
308	A	455	ASP	-1	-0.753	-0.844	45.160	-0.086	-0.086	0.000	0.000	0.000
309	A	456	VAL	0	0.047	0.021	38.820	0.000	0.000	0.000	0.000	0.000
310	A	457	ARG	1	0.665	0.794	40.823	0.074	0.074	0.000	0.000	0.000
311	A	458	ASP	-1	-0.804	-0.888	42.452	-0.067	-0.067	0.000	0.000	0.000
312	A	459	TYR	0	-0.006	-0.015	36.950	0.007	0.007	0.000	0.000	0.000
313	A	460	LEU	0	0.033	0.006	36.095	0.002	0.002	0.000	0.000	0.000
314	A	461	PHE	0	-0.024	-0.018	39.768	0.006	0.006	0.000	0.000	0.000
315	A	462	ALA	0	-0.003	-0.002	42.626	0.006	0.006	0.000	0.000	0.000
316	A	463	VAL	0	0.020	0.002	36.174	0.004	0.004	0.000	0.000	0.000
317	A	464	ASN	0	0.007	-0.008	38.550	0.004	0.004	0.000	0.000	0.000
318	A	465	ILE	0	-0.038	-0.008	39.549	0.007	0.007	0.000	0.000	0.000
319	A	466	LYS	1	0.872	0.934	39.054	0.063	0.063	0.000	0.000	0.000
320	A	467	LEU	0	0.029	-0.001	33.929	0.004	0.004	0.000	0.000	0.000
321	A	468	ASN	0	-0.016	-0.022	37.851	0.009	0.009	0.000	0.000	0.000
322	A	469	GLN	0	-0.045	-0.003	40.434	0.001	0.001	0.000	0.000	0.000
323	A	470	LEU	0	-0.006	0.008	37.029	0.003	0.003	0.000	0.000	0.000
324	A	471	ARG	1	0.900	0.954	36.324	0.024	0.024	0.000	0.000	0.000
325	A	472	ASN	0	-0.052	-0.034	36.218	0.002	0.002	0.000	0.000	0.000
326	A	473	THR	0	-0.003	0.005	37.277	0.004	0.004	0.000	0.000	0.000
327	A	474	ASP	-1	-0.798	-0.879	34.476	-0.030	-0.030	0.000	0.000	0.000
328	A	475	SER	0	-0.020	-0.019	34.068	-0.009	-0.009	0.000	0.000	0.000
329	A	476	ASP	-1	-0.782	-0.890	31.179	-0.065	-0.065	0.000	0.000	0.000
330	A	477	VAL	0	0.018	0.018	33.975	-0.005	-0.005	0.000	0.000	0.000
331	A	478	ASN	0	-0.052	-0.031	29.699	0.000	0.000	0.000	0.000	0.000
332	A	479	LEU	0	0.005	0.014	29.361	-0.017	-0.017	0.000	0.000	0.000
333	A	480	VAL	0	0.025	0.002	32.073	0.015	0.015	0.000	0.000	0.000
334	A	481	VAL	0	0.066	0.061	32.258	0.006	0.006	0.000	0.000	0.000
335	A	482	PRO	0	0.017	0.019	32.171	-0.010	-0.010	0.000	0.000	0.000
336	A	483	LEU	0	0.037	0.008	26.128	-0.005	-0.005	0.000	0.000	0.000
337	A	484	GLU	-1	-0.915	-0.952	30.126	-0.250	-0.250	0.000	0.000	0.000
338	A	485	VAL	0	-0.026	-0.003	32.485	-0.006	-0.006	0.000	0.000	0.000
339	A	486	ILE	0	-0.026	-0.012	27.861	-0.007	-0.007	0.000	0.000	0.000
340	A	487	LYS	1	0.803	0.892	23.296	0.386	0.386	0.000	0.000	0.000
341	A	488	GLY	0	0.020	0.025	29.456	-0.013	-0.013	0.000	0.000	0.000
342	A	489	ASP	-1	-0.788	-0.858	31.576	-0.252	-0.252	0.000	0.000	0.000
343	A	490	HIS	0	-0.039	-0.040	29.045	-0.017	-0.017	0.000	0.000	0.000
344	A	491	GLU	-1	-0.922	-0.957	27.882	-0.318	-0.318	0.000	0.000	0.000
345	A	492	PHE	0	-0.012	0.005	27.756	-0.024	-0.024	0.000	0.000	0.000
346	A	493	THR	0	0.033	-0.009	24.715	-0.024	-0.024	0.000	0.000	0.000
347	A	494	ASP	-1	-0.860	-0.908	23.581	-0.574	-0.574	0.000	0.000	0.000
348	A	495	TYR	0	-0.045	-0.046	22.722	-0.050	-0.050	0.000	0.000	0.000
349	A	496	MET	0	-0.018	0.003	22.052	-0.012	-0.012	0.000	0.000	0.000
350	A	497	ILE	0	-0.017	0.008	18.293	-0.021	-0.021	0.000	0.000	0.000
351	A	498	ARG	1	0.857	0.913	18.376	0.439	0.439	0.000	0.000	0.000
352	A	499	SER	0	-0.034	-0.013	18.527	-0.051	-0.051	0.000	0.000	0.000
353	A	500	ASN	0	-0.019	-0.033	17.145	0.005	0.005	0.000	0.000	0.000
354	A	501	GLU	-1	-0.796	-0.898	14.079	-1.139	-1.139	0.000	0.000	0.000
355	A	502	SER	0	-0.027	0.003	13.520	-0.206	-0.206	0.000	0.000	0.000
356	A	503	HIS	0	-0.011	-0.014	14.655	-0.040	-0.040	0.000	0.000	0.000
357	A	504	CYS	0	-0.020	-0.017	11.044	0.067	0.067	0.000	0.000	0.000
358	A	505	SER	0	-0.023	-0.021	9.865	-0.273	-0.273	0.000	0.000	0.000
359	A	506	LEU	0	-0.037	-0.014	10.422	-0.062	-0.062	0.000	0.000	0.000
360	A	507	GLN	0	-0.029	-0.024	12.024	0.057	0.057	0.000	0.000	0.000
361	A	508	ILE	0	0.024	0.006	5.730	0.292	0.292	0.000	0.000	0.000
362	A	509	LYS	1	0.805	0.896	8.528	2.047	2.047	0.000	0.000	0.000
363	A	510	ALA	0	-0.011	-0.006	9.937	0.438	0.438	0.000	0.000	0.000
364	A	511	LEU	0	-0.016	-0.010	9.838	0.222	0.222	0.000	0.000	0.000
365	A	512	ALA	0	0.004	0.009	6.482	0.370	0.370	0.000	0.000	0.000
366	A	513	LYS	1	0.760	0.868	8.068	0.231	0.231	0.000	0.000	0.000
367	A	514	ILE	0	-0.031	-0.029	11.221	0.061	0.061	0.000	0.000	0.000
368	A	515	HIS	0	0.043	0.029	8.376	0.201	0.201	0.000	0.000	0.000
369	A	516	ALA	0	0.008	0.002	9.568	0.046	0.046	0.000	0.000	0.000
370	A	517	PHE	0	-0.008	-0.002	11.077	-0.140	-0.140	0.000	0.000	0.000
371	A	518	VAL	0	-0.057	-0.017	13.596	-0.152	-0.152	0.000	0.000	0.000
372	A	519	GLN	0	-0.053	-0.033	10.560	-0.230	-0.230	0.000	0.000	0.000
373	A	520	ASP	-1	-0.822	-0.880	13.912	0.604	0.604	0.000	0.000	0.000
374	A	521	THR	0	-0.021	-0.026	15.997	-0.051	-0.051	0.000	0.000	0.000
375	A	522	THR	0	-0.139	-0.087	19.018	-0.091	-0.091	0.000	0.000	0.000
376	A	523	LEU	0	-0.026	0.003	13.642	-0.064	-0.064	0.000	0.000	0.000
377	A	524	SER	0	-0.017	-0.029	18.178	-0.029	-0.029	0.000	0.000	0.000
378	A	525	GLU	-1	-0.742	-0.846	18.902	0.089	0.089	0.000	0.000	0.000
379	A	526	PRO	0	-0.001	-0.002	21.419	-0.026	-0.026	0.000	0.000	0.000
380	A	527	ARG	1	0.842	0.888	19.257	-0.006	-0.006	0.000	0.000	0.000
381	A	528	GLN	0	-0.051	-0.033	22.912	-0.013	-0.013	0.000	0.000	0.000
382	A	529	ALA	0	-0.001	-0.011	26.319	-0.012	-0.012	0.000	0.000	0.000
383	A	530	GLU	-1	-0.975	-0.984	28.800	-0.009	-0.009	0.000	0.000	0.000
384	A	531	ILE	0	0.039	0.020	24.918	-0.012	-0.012	0.000	0.000	0.000
385	A	532	ARG	1	0.826	0.889	28.993	-0.046	-0.046	0.000	0.000	0.000
386	A	533	LYS	1	0.975	0.986	31.063	-0.006	-0.006	0.000	0.000	0.000
387	A	534	GLU	-1	-0.767	-0.848	31.618	-0.070	-0.070	0.000	0.000	0.000
388	A	535	CYS	0	-0.021	-0.007	29.619	-0.013	-0.013	0.000	0.000	0.000
389	A	536	LEU	0	-0.007	0.005	32.383	-0.005	-0.005	0.000	0.000	0.000
390	A	537	ARG	1	0.775	0.852	35.623	0.061	0.061	0.000	0.000	0.000
391	A	538	LEU	0	-0.061	-0.021	32.077	-0.002	-0.002	0.000	0.000	0.000
392	A	539	TRP	0	0.031	0.010	29.585	0.006	0.006	0.000	0.000	0.000
393	A	540	GLY	0	0.011	0.030	36.434	0.000	0.000	0.000	0.000	0.000
394	A	541	ILE	0	-0.021	-0.021	36.892	0.001	0.001	0.000	0.000	0.000
395	A	542	PRO	0	-0.003	0.004	39.295	0.001	0.001	0.000	0.000	0.000
396	A	543	ASP	-1	-0.816	-0.873	36.815	0.024	0.024	0.000	0.000	0.000
397	A	544	GLN	0	-0.045	-0.028	39.113	0.003	0.003	0.000	0.000	0.000
398	A	545	ALA	0	0.009	-0.001	39.339	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:140:ASN)