FMO DATABASE

FMODB ID: MVZ7Z

Calculation Name: 3WSQ-L-Xray372

Preferred Name: Receptor protein-tyrosine kinase erbB-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSQ

Chain ID: L

ChEMBL ID: CHEMBL1824

UniProt ID: P04626

Base Structure: X-ray

Registration Date: 2023-06-26

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2059930.481699
FMO2-HF: Nuclear repulsion	1980302.310021
FMO2-HF: Total energy	-79628.171678
FMO2-MP2: Total energy	-79860.142416

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(L:1:GLN)

Summations of interaction energy for fragment #1(L:1:GLN)

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.
-59.482	-53.086	22.259	-12.936	-15.717	-0.031

Interaction energy analysis for fragmet #1(L:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	L	3	VAL	0	0.001	0.000	3.859	-1.210	1.304	-0.024	-1.443	-1.047	0.003
4	L	4	LEU	0	0.020	0.007	6.764	0.189	0.189	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.063	0.028	10.561	0.033	0.033	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.084	0.021	13.383	0.138	0.138	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.038	0.015	16.443	0.022	0.022	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.052	-0.004	18.286	-0.052	-0.052	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.009	0.002	19.237	0.000	0.000	0.000	0.000	0.000	0.000
10	L	10	ALA	0	0.003	0.009	22.212	0.040	0.040	0.000	0.000	0.000	0.000
11	L	11	SER	0	0.005	-0.016	23.780	-0.026	-0.026	0.000	0.000	0.000	0.000
12	L	12	GLY	0	-0.023	-0.006	27.223	0.012	0.012	0.000	0.000	0.000	0.000
13	L	13	THR	0	-0.020	0.003	29.034	0.003	0.003	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.076	0.006	31.506	-0.005	-0.005	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.033	-0.003	33.192	0.010	0.010	0.000	0.000	0.000	0.000
16	L	16	GLN	0	-0.009	0.011	28.976	-0.002	-0.002	0.000	0.000	0.000	0.000
17	L	17	THR	0	0.033	0.021	26.756	-0.006	-0.006	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.023	-0.004	22.732	0.006	0.006	0.000	0.000	0.000	0.000
19	L	19	THR	0	-0.039	-0.032	18.934	0.025	0.025	0.000	0.000	0.000	0.000
20	L	20	LEU	0	-0.001	0.021	17.040	-0.015	-0.015	0.000	0.000	0.000	0.000
21	L	21	SER	0	-0.020	-0.037	14.367	-0.006	-0.006	0.000	0.000	0.000	0.000
22	L	22	CYS	0	-0.022	-0.009	9.136	-0.276	-0.276	0.000	0.000	0.000	0.000
23	L	23	SER	0	0.007	0.008	8.729	0.204	0.204	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.018	0.014	4.763	-0.460	-0.466	-0.001	-0.003	0.011	0.000
25	L	25	SER	0	-0.020	-0.025	2.824	-2.907	-0.996	0.252	-1.091	-1.072	-0.011
26	L	26	ARG	1	0.917	0.943	1.867	-30.547	-32.223	10.010	-3.536	-4.798	0.041
27	L	27	THR	0	-0.016	-0.011	4.304	-0.999	-0.925	-0.001	-0.003	-0.070	0.000
28	L	28	ASN	0	-0.021	0.009	2.536	-0.470	0.104	0.151	-0.275	-0.450	0.000
29	L	29	ALA	0	0.097	0.053	5.340	-0.171	-0.152	-0.001	-0.004	-0.013	0.000
30	L	30	GLY	0	0.057	0.030	8.388	-0.328	-0.328	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.644	0.763	7.227	-0.270	-0.270	0.000	0.000	0.000	0.000
32	L	32	ASP	-1	-0.843	-0.923	10.552	-0.135	-0.135	0.000	0.000	0.000	0.000
33	L	33	PRO	0	-0.048	0.009	6.702	-0.094	-0.094	0.000	0.000	0.000	0.000
34	L	34	VAL	0	0.002	-0.028	7.047	-0.321	-0.321	0.000	0.000	0.000	0.000
35	L	35	SER	0	-0.006	-0.012	9.445	0.189	0.189	0.000	0.000	0.000	0.000
36	L	36	TRP	0	-0.037	-0.008	12.065	-0.304	-0.304	0.000	0.000	0.000	0.000
37	L	37	TYR	0	0.002	-0.009	12.851	0.136	0.136	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.019	0.011	17.253	0.055	0.055	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.061	-0.045	20.226	-0.098	-0.098	0.000	0.000	0.000	0.000
40	L	40	LEU	0	0.030	0.018	22.141	0.033	0.033	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.074	0.027	25.771	-0.045	-0.045	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.024	0.028	26.430	0.032	0.032	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.076	-0.038	26.208	0.029	0.029	0.000	0.000	0.000	0.000
44	L	44	ALA	0	-0.003	-0.002	22.962	-0.046	-0.046	0.000	0.000	0.000	0.000
45	L	45	PRO	0	0.025	0.026	18.511	0.047	0.047	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.923	0.960	20.408	0.593	0.593	0.000	0.000	0.000	0.000
47	L	47	LEU	0	0.007	0.011	15.396	-0.030	-0.030	0.000	0.000	0.000	0.000
48	L	48	LEU	0	-0.023	-0.010	17.791	0.091	0.091	0.000	0.000	0.000	0.000
49	L	49	THR	0	-0.035	-0.027	16.269	0.044	0.044	0.000	0.000	0.000	0.000
50	L	50	SER	0	0.040	0.005	14.270	-0.172	-0.172	0.000	0.000	0.000	0.000
51	L	51	THR	0	-0.072	-0.031	13.451	0.127	0.127	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.031	0.013	12.378	0.100	0.100	0.000	0.000	0.000	0.000
53	L	53	PRO	0	-0.027	0.001	14.263	-0.043	-0.043	0.000	0.000	0.000	0.000
54	L	54	GLN	0	0.028	0.008	17.910	0.034	0.034	0.000	0.000	0.000	0.000
55	L	55	GLY	0	0.034	0.034	19.189	-0.071	-0.071	0.000	0.000	0.000	0.000
56	L	56	PRO	0	0.010	0.018	21.008	0.026	0.026	0.000	0.000	0.000	0.000
57	L	57	SER	0	-0.008	-0.023	22.737	0.047	0.047	0.000	0.000	0.000	0.000
58	L	58	GLY	0	-0.010	-0.006	26.350	-0.015	-0.015	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.052	-0.025	22.182	-0.019	-0.019	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.019	-0.016	25.285	0.015	0.015	0.000	0.000	0.000	0.000
61	L	61	ASP	-1	-0.819	-0.911	25.454	-0.285	-0.285	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.728	0.874	26.453	0.378	0.378	0.000	0.000	0.000	0.000
63	L	63	PHE	0	0.001	-0.010	21.786	-0.020	-0.020	0.000	0.000	0.000	0.000
64	L	64	SER	0	0.061	0.020	20.737	0.024	0.024	0.000	0.000	0.000	0.000
65	L	65	GLY	0	-0.015	0.011	16.595	-0.007	-0.007	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.021	-0.007	15.464	0.095	0.095	0.000	0.000	0.000	0.000
67	L	67	LYN	0	0.051	0.012	6.743	-0.014	-0.014	0.000	0.000	0.000	0.000
68	L	68	SER	0	0.003	0.019	12.500	0.113	0.113	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.030	0.034	12.119	-0.034	-0.034	0.000	0.000	0.000	0.000
70	L	70	THR	0	-0.020	-0.014	7.062	0.179	0.179	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.029	-0.011	8.716	-0.294	-0.294	0.000	0.000	0.000	0.000
72	L	72	SER	0	0.008	0.006	10.440	0.032	0.032	0.000	0.000	0.000	0.000
73	L	73	SER	0	-0.029	-0.033	11.812	-0.039	-0.039	0.000	0.000	0.000	0.000
74	L	74	LEU	0	-0.041	0.008	15.410	0.057	0.057	0.000	0.000	0.000	0.000
75	L	75	ALA	0	0.033	0.001	17.529	0.035	0.035	0.000	0.000	0.000	0.000
76	L	76	ILE	0	0.012	-0.002	21.223	-0.010	-0.010	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.024	-0.016	24.490	0.017	0.017	0.000	0.000	0.000	0.000
78	L	78	GLY	0	0.069	0.041	27.784	0.014	0.014	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.044	-0.005	26.585	-0.011	-0.011	0.000	0.000	0.000	0.000
80	L	80	GLN	0	-0.075	-0.056	29.400	0.033	0.033	0.000	0.000	0.000	0.000
81	L	81	SER	0	0.041	0.004	31.117	-0.009	-0.009	0.000	0.000	0.000	0.000
82	L	82	GLY	0	0.008	0.011	30.992	0.000	0.000	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.837	-0.893	26.363	-0.421	-0.421	0.000	0.000	0.000	0.000
84	L	84	GLU	-1	-0.850	-0.914	26.802	-0.380	-0.380	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.022	-0.020	23.190	-0.014	-0.014	0.000	0.000	0.000	0.000
86	L	86	ASP	-1	-0.870	-0.940	19.979	-0.754	-0.754	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.028	-0.035	17.634	-0.036	-0.036	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.013	0.002	13.745	-0.098	-0.098	0.000	0.000	0.000	0.000
89	L	90	THR	0	0.039	0.001	7.985	-0.229	-0.229	0.000	0.000	0.000	0.000
90	L	91	VAL	0	-0.039	-0.011	2.583	0.187	0.803	0.180	-0.170	-0.627	-0.001
91	L	92	TRP	0	-0.013	0.002	4.320	-2.019	-1.875	-0.001	-0.020	-0.123	0.000
92	L	93	ASP	-1	-0.806	-0.898	3.538	3.353	3.652	0.007	-0.068	-0.238	0.000
93	L	94	SER	0	-0.040	-0.014	2.636	-4.493	-2.902	0.749	-0.824	-1.515	-0.006
94	L	95	VAL	0	-0.005	0.031	4.547	-1.760	-1.573	-0.001	-0.020	-0.165	0.000
95	L	96	PRO	0	0.011	-0.017	2.547	1.005	2.434	0.541	-0.612	-1.359	0.000
96	L	97	GLY	0	0.032	-0.001	1.807	-19.971	-21.806	10.390	-4.683	-3.872	-0.057
97	L	98	ALA	0	-0.019	0.001	3.658	2.515	3.070	0.008	-0.184	-0.379	0.000
98	L	99	SER	0	0.027	0.013	5.770	0.457	0.457	0.000	0.000	0.000	0.000
99	L	100	VAL	0	0.003	-0.004	8.561	-0.234	-0.234	0.000	0.000	0.000	0.000
100	L	101	PHE	0	-0.032	-0.033	10.911	0.114	0.114	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.027	0.020	14.012	0.154	0.154	0.000	0.000	0.000	0.000
102	L	103	SER	0	-0.007	0.010	15.990	0.088	0.088	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.000	0.014	17.883	-0.010	-0.010	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.024	-0.005	21.337	0.040	0.040	0.000	0.000	0.000	0.000
105	L	106	PHE	0	-0.003	-0.014	24.192	-0.007	-0.007	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.025	0.024	27.944	0.019	0.019	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.040	-0.025	31.127	0.003	0.003	0.000	0.000	0.000	0.000
108	L	109	VAL	0	0.013	0.010	33.222	0.018	0.018	0.000	0.000	0.000	0.000
109	L	110	THR	0	-0.038	-0.017	36.825	0.009	0.009	0.000	0.000	0.000	0.000
110	L	111	VAL	0	-0.002	0.009	34.458	-0.005	-0.005	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.027	0.029	37.046	0.014	0.014	0.000	0.000	0.000	0.000
112	L	113	ALA	0	-0.008	-0.015	37.852	-0.012	-0.012	0.000	0.000	0.000	0.000
113	L	114	PRO	0	0.024	0.012	36.911	0.003	0.003	0.000	0.000	0.000	0.000
114	L	115	SER	0	-0.041	-0.015	39.452	0.016	0.016	0.000	0.000	0.000	0.000
115	L	116	VAL	0	-0.005	0.001	39.810	-0.006	-0.006	0.000	0.000	0.000	0.000
116	L	117	PHE	0	-0.019	-0.004	42.320	0.018	0.018	0.000	0.000	0.000	0.000
117	L	118	ILE	0	-0.033	-0.028	42.203	-0.007	-0.007	0.000	0.000	0.000	0.000
118	L	119	PHE	0	0.000	0.005	43.863	0.008	0.008	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.011	0.021	44.988	-0.007	-0.007	0.000	0.000	0.000	0.000
120	L	121	PRO	0	-0.015	-0.003	45.146	-0.003	-0.003	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.045	0.009	46.852	0.007	0.007	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.858	-0.943	49.879	-0.139	-0.139	0.000	0.000	0.000	0.000
123	L	124	GLU	-1	-0.900	-0.928	51.661	-0.140	-0.140	0.000	0.000	0.000	0.000
124	L	125	GLN	0	0.038	0.001	43.976	-0.004	-0.004	0.000	0.000	0.000	0.000
125	L	126	LEU	0	0.059	0.045	47.471	-0.001	-0.001	0.000	0.000	0.000	0.000
126	L	127	LYS	1	0.708	0.834	49.367	0.139	0.139	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.011	0.011	47.988	0.003	0.003	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.041	-0.008	46.980	-0.009	-0.009	0.000	0.000	0.000	0.000
129	L	130	THR	0	-0.032	-0.022	41.331	-0.002	-0.002	0.000	0.000	0.000	0.000
130	L	131	ALA	0	0.013	0.005	42.840	0.009	0.009	0.000	0.000	0.000	0.000
131	L	132	SER	0	-0.007	-0.022	41.012	-0.017	-0.017	0.000	0.000	0.000	0.000
132	L	133	VAL	0	-0.024	0.015	41.127	0.009	0.009	0.000	0.000	0.000	0.000
133	L	134	VAL	0	0.043	0.021	39.538	-0.010	-0.010	0.000	0.000	0.000	0.000
134	L	135	CYS	0	-0.064	-0.046	38.538	0.002	0.002	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.020	0.011	38.702	-0.011	-0.011	0.000	0.000	0.000	0.000
136	L	137	LEU	0	0.006	0.006	35.227	0.013	0.013	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.008	-0.024	38.926	-0.015	-0.015	0.000	0.000	0.000	0.000
138	L	139	ASN	0	0.033	0.020	39.334	0.015	0.015	0.000	0.000	0.000	0.000
139	L	140	PHE	0	0.000	0.018	32.315	0.012	0.012	0.000	0.000	0.000	0.000
140	L	141	TYR	0	0.043	0.025	31.460	-0.017	-0.017	0.000	0.000	0.000	0.000
141	L	142	PRO	0	-0.017	-0.014	29.203	0.018	0.018	0.000	0.000	0.000	0.000
142	L	143	ARG	1	0.997	0.985	25.455	0.568	0.568	0.000	0.000	0.000	0.000
143	L	144	GLU	-1	-0.954	-0.960	25.702	-0.423	-0.423	0.000	0.000	0.000	0.000
144	L	145	ALA	0	0.042	0.021	28.467	0.037	0.037	0.000	0.000	0.000	0.000
145	L	146	LYS	1	0.940	0.976	29.366	0.228	0.228	0.000	0.000	0.000	0.000
146	L	147	VAL	0	0.019	-0.002	31.194	0.028	0.028	0.000	0.000	0.000	0.000
147	L	148	GLN	0	-0.031	-0.002	32.023	-0.012	-0.012	0.000	0.000	0.000	0.000
148	L	149	TRP	0	0.022	-0.005	33.897	0.021	0.021	0.000	0.000	0.000	0.000
149	L	150	LYS	1	0.821	0.887	36.170	0.166	0.166	0.000	0.000	0.000	0.000
150	L	151	VAL	0	-0.010	-0.004	38.890	0.008	0.008	0.000	0.000	0.000	0.000
151	L	152	ASP	-1	-0.807	-0.901	41.022	-0.126	-0.126	0.000	0.000	0.000	0.000
152	L	153	ASN	0	-0.065	-0.021	41.308	0.002	0.002	0.000	0.000	0.000	0.000
153	L	154	ALA	0	0.040	0.036	38.343	0.005	0.005	0.000	0.000	0.000	0.000
154	L	155	LEU	0	-0.027	-0.005	31.022	-0.007	-0.007	0.000	0.000	0.000	0.000
155	L	156	GLN	0	-0.029	-0.002	34.169	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	157	SER	0	-0.006	-0.029	29.218	-0.013	-0.013	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.007	0.020	29.014	0.008	0.008	0.000	0.000	0.000	0.000
158	L	159	ASN	0	-0.011	-0.012	29.882	-0.022	-0.022	0.000	0.000	0.000	0.000
159	L	160	SER	0	0.026	-0.009	31.856	0.027	0.027	0.000	0.000	0.000	0.000
160	L	161	GLN	0	-0.030	-0.002	29.745	-0.010	-0.010	0.000	0.000	0.000	0.000
161	L	162	GLU	-1	-0.935	-0.955	29.159	-0.397	-0.397	0.000	0.000	0.000	0.000
162	L	163	SER	0	0.007	-0.011	31.354	-0.021	-0.021	0.000	0.000	0.000	0.000
163	L	164	VAL	0	-0.022	-0.020	29.512	0.022	0.022	0.000	0.000	0.000	0.000
164	L	165	THR	0	0.013	0.016	32.269	-0.015	-0.015	0.000	0.000	0.000	0.000
165	L	166	GLU	-1	-0.906	-0.954	31.062	-0.487	-0.487	0.000	0.000	0.000	0.000
166	L	167	GLN	0	-0.012	0.000	32.317	0.005	0.005	0.000	0.000	0.000	0.000
167	L	168	ASP	-1	-0.739	-0.844	34.501	-0.249	-0.249	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.034	-0.016	37.981	0.003	0.003	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.739	0.838	39.896	0.242	0.242	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.851	-0.907	40.170	-0.235	-0.235	0.000	0.000	0.000	0.000
171	L	172	SER	0	-0.027	0.001	35.622	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	173	THR	0	-0.064	-0.046	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
173	L	174	TYR	0	-0.035	-0.038	30.635	-0.014	-0.014	0.000	0.000	0.000	0.000
174	L	175	SER	0	0.027	-0.015	35.508	0.029	0.029	0.000	0.000	0.000	0.000
175	L	176	LEU	0	-0.054	-0.013	31.733	-0.017	-0.017	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.001	-0.009	35.008	0.029	0.029	0.000	0.000	0.000	0.000
177	L	178	SER	0	0.009	0.019	34.590	-0.018	-0.018	0.000	0.000	0.000	0.000
178	L	179	THR	0	0.036	0.001	35.072	0.027	0.027	0.000	0.000	0.000	0.000
179	L	180	LEU	0	-0.016	0.019	35.741	-0.013	-0.013	0.000	0.000	0.000	0.000
180	L	181	THR	0	0.021	0.003	36.504	0.006	0.006	0.000	0.000	0.000	0.000
181	L	182	LEU	0	-0.034	-0.013	37.645	0.000	0.000	0.000	0.000	0.000	0.000
182	L	183	SER	0	0.046	0.012	40.317	0.001	0.001	0.000	0.000	0.000	0.000
183	L	184	LYS	1	0.989	0.990	43.247	0.140	0.140	0.000	0.000	0.000	0.000
184	L	185	ALA	0	-0.022	-0.012	45.523	0.008	0.008	0.000	0.000	0.000	0.000
185	L	186	ASP	-1	-0.822	-0.915	42.667	-0.147	-0.147	0.000	0.000	0.000	0.000
186	L	187	TYR	0	0.026	0.010	44.823	0.003	0.003	0.000	0.000	0.000	0.000
187	L	188	GLU	-1	-0.826	-0.918	46.042	-0.120	-0.120	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.755	0.890	43.777	0.144	0.144	0.000	0.000	0.000	0.000
189	L	190	HIS	1	0.847	0.913	42.332	0.148	0.148	0.000	0.000	0.000	0.000
190	L	191	LYS	1	0.883	0.928	46.947	0.103	0.103	0.000	0.000	0.000	0.000
191	L	192	VAL	0	0.022	0.008	44.760	-0.003	-0.003	0.000	0.000	0.000	0.000
192	L	193	TYR	0	0.011	-0.001	41.997	-0.007	-0.007	0.000	0.000	0.000	0.000
193	L	194	ALA	0	0.007	0.010	41.608	-0.002	-0.002	0.000	0.000	0.000	0.000
194	L	196	GLU	-1	-0.850	-0.910	37.047	-0.165	-0.165	0.000	0.000	0.000	0.000
195	L	197	VAL	0	0.045	0.007	35.878	-0.015	-0.015	0.000	0.000	0.000	0.000
196	L	198	THR	0	-0.055	-0.028	32.782	0.013	0.013	0.000	0.000	0.000	0.000
197	L	199	HIS	0	0.065	0.021	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
198	L	200	GLN	0	0.042	0.022	28.064	0.034	0.034	0.000	0.000	0.000	0.000
199	L	201	GLY	0	-0.031	-0.028	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
200	L	202	LEU	0	-0.065	-0.021	36.530	0.014	0.014	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.015	-0.011	37.446	-0.002	-0.002	0.000	0.000	0.000	0.000
202	L	204	SER	0	0.015	-0.002	38.323	0.007	0.007	0.000	0.000	0.000	0.000
203	L	205	PRO	0	-0.045	-0.036	35.620	-0.006	-0.006	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.050	0.060	38.084	0.011	0.011	0.000	0.000	0.000	0.000
205	L	207	THR	0	-0.001	0.002	40.108	-0.013	-0.013	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.898	0.948	42.162	0.170	0.170	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.050	0.003	43.474	-0.006	-0.006	0.000	0.000	0.000	0.000
208	L	210	PHE	0	-0.014	0.007	44.703	0.004	0.004	0.000	0.000	0.000	0.000
209	L	211	ASN	0	-0.032	-0.034	48.277	-0.003	-0.003	0.000	0.000	0.000	0.000
210	L	212	ARG	1	0.807	0.906	49.001	0.122	0.122	0.000	0.000	0.000	0.000
211	L	213	GLY	0	0.014	0.009	50.869	0.006	0.006	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.866	-0.893	54.024	-0.098	-0.098	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.013	-0.007	52.756	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:GLN)