FMO DATABASE

FMODB ID: 94Q62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2058619.691944
FMO2-HF: Nuclear repulsion	1978993.01503
FMO2-HF: Total energy	-79626.676914
FMO2-MP2: Total energy	-79858.752087

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.
-43.596	-32.023	11.075	-9.134	-13.515	-0.025

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 : 0.007 / q_NPA : -0.017

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	0.003	0.008	3.859	0.349	2.306	-0.025	-1.084	-0.847	0.001
4	L	4	LEU	0	0.032	0.009	6.671	-0.081	-0.081	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.067	0.007	10.467	0.129	0.129	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.056	0.041	13.302	0.089	0.089	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.036	0.041	16.359	0.023	0.023	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.063	0.000	18.210	-0.050	-0.050	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.006	-0.001	19.156	-0.017	-0.017	0.000	0.000	0.000	0.000
10	L	10	ALA	0	0.011	0.012	22.172	0.047	0.047	0.000	0.000	0.000	0.000
11	L	11	SER	0	0.006	-0.006	23.712	-0.030	-0.030	0.000	0.000	0.000	0.000
12	L	12	GLY	0	-0.024	-0.010	27.160	0.015	0.015	0.000	0.000	0.000	0.000
13	L	13	THR	0	-0.016	0.013	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.075	0.007	31.463	-0.005	-0.005	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.036	-0.004	33.167	0.011	0.011	0.000	0.000	0.000	0.000
16	L	16	GLN	0	-0.015	0.002	29.142	0.001	0.001	0.000	0.000	0.000	0.000
17	L	17	THR	0	0.018	0.012	26.760	-0.008	-0.008	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.022	0.001	22.740	0.013	0.013	0.000	0.000	0.000	0.000
19	L	19	THR	0	-0.036	-0.032	18.816	0.023	0.023	0.000	0.000	0.000	0.000
20	L	20	LEU	0	0.006	0.019	16.879	-0.006	-0.006	0.000	0.000	0.000	0.000
21	L	21	SER	0	-0.033	-0.068	14.222	0.002	0.002	0.000	0.000	0.000	0.000
22	L	22	CYS	0	-0.019	-0.019	9.256	-0.261	-0.261	0.000	0.000	0.000	0.000
23	L	23	SER	0	-0.014	0.007	8.830	0.114	0.114	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.027	0.021	4.702	-0.189	-0.202	-0.001	-0.003	0.017	0.000
25	L	25	SER	0	-0.037	-0.022	3.746	2.345	2.982	0.068	-0.287	-0.417	0.000
26	L	26	ARG	1	0.950	0.956	2.510	-22.177	-18.328	1.542	-1.982	-3.409	0.019
27	L	27	THR	0	-0.007	-0.010	4.753	-1.598	-1.515	-0.001	-0.007	-0.075	0.000
28	L	28	ASN	0	-0.044	0.000	2.694	-0.663	0.038	0.386	-0.405	-0.683	-0.002
29	L	29	ALA	0	0.118	0.058	5.214	0.524	0.547	-0.001	-0.005	-0.017	0.000
30	L	30	GLY	0	0.050	0.020	8.192	-0.271	-0.271	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.681	0.806	6.739	0.364	0.364	0.000	0.000	0.000	0.000
32	L	32	ASP	-1	-0.854	-0.929	10.626	-0.355	-0.355	0.000	0.000	0.000	0.000
33	L	33	PRO	0	-0.055	0.006	6.793	-0.008	-0.008	0.000	0.000	0.000	0.000
34	L	34	VAL	0	-0.005	-0.030	7.146	-0.216	-0.216	0.000	0.000	0.000	0.000
35	L	35	SER	0	-0.023	-0.015	9.479	0.221	0.221	0.000	0.000	0.000	0.000
36	L	36	TRP	0	-0.045	-0.011	12.068	-0.301	-0.301	0.000	0.000	0.000	0.000
37	L	37	TYR	0	-0.003	-0.008	12.965	0.119	0.119	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.017	0.009	17.244	0.073	0.073	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.061	-0.040	20.288	-0.106	-0.106	0.000	0.000	0.000	0.000
40	L	40	LEU	0	0.022	0.021	22.124	0.037	0.037	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.068	0.023	25.750	-0.048	-0.048	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.037	0.034	26.408	0.031	0.031	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.058	-0.028	26.179	0.025	0.025	0.000	0.000	0.000	0.000
44	L	44	ALA	0	-0.010	-0.013	22.865	-0.048	-0.048	0.000	0.000	0.000	0.000
45	L	45	PRO	0	0.019	0.018	18.650	0.045	0.045	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.928	0.965	20.370	0.612	0.612	0.000	0.000	0.000	0.000
47	L	47	LEU	0	0.014	0.014	15.136	-0.026	-0.026	0.000	0.000	0.000	0.000
48	L	48	LEU	0	-0.028	-0.021	17.802	0.104	0.104	0.000	0.000	0.000	0.000
49	L	49	THR	0	0.000	-0.004	16.055	0.041	0.041	0.000	0.000	0.000	0.000
50	L	50	SER	0	0.050	-0.008	14.318	-0.182	-0.182	0.000	0.000	0.000	0.000
51	L	51	THR	0	-0.032	-0.005	13.547	0.143	0.143	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.029	0.023	12.731	0.109	0.109	0.000	0.000	0.000	0.000
53	L	53	PRO	0	-0.045	-0.007	14.294	-0.022	-0.022	0.000	0.000	0.000	0.000
54	L	54	GLN	0	0.003	-0.008	17.936	0.025	0.025	0.000	0.000	0.000	0.000
55	L	55	GLY	0	0.027	0.029	19.229	-0.079	-0.079	0.000	0.000	0.000	0.000
56	L	56	PRO	0	0.022	0.024	20.841	0.024	0.024	0.000	0.000	0.000	0.000
57	L	57	SER	0	-0.013	-0.028	22.778	0.052	0.052	0.000	0.000	0.000	0.000
58	L	58	GLY	0	-0.011	-0.005	26.355	-0.014	-0.014	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.079	-0.028	22.088	-0.015	-0.015	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.011	-0.013	25.302	0.016	0.016	0.000	0.000	0.000	0.000
61	L	61	ASP	-1	-0.790	-0.904	25.465	-0.321	-0.321	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.673	0.843	26.462	0.385	0.385	0.000	0.000	0.000	0.000
63	L	63	PHE	0	0.014	-0.005	21.660	-0.017	-0.017	0.000	0.000	0.000	0.000
64	L	64	SER	0	0.064	0.022	20.741	0.014	0.014	0.000	0.000	0.000	0.000
65	L	65	GLY	0	-0.001	0.013	16.599	0.005	0.005	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.004	0.021	15.478	0.093	0.093	0.000	0.000	0.000	0.000
67	L	67	LYN	0	0.055	0.004	6.659	-0.174	-0.174	0.000	0.000	0.000	0.000
68	L	68	SER	0	-0.002	0.018	12.506	0.095	0.095	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.026	0.031	12.114	0.029	0.029	0.000	0.000	0.000	0.000
70	L	70	THR	0	-0.034	-0.027	7.157	-0.049	-0.049	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.040	-0.017	8.668	-0.047	-0.047	0.000	0.000	0.000	0.000
72	L	72	SER	0	0.008	0.001	10.277	0.004	0.004	0.000	0.000	0.000	0.000
73	L	73	SER	0	-0.026	-0.039	11.790	0.012	0.012	0.000	0.000	0.000	0.000
74	L	74	LEU	0	-0.052	0.000	15.384	0.025	0.025	0.000	0.000	0.000	0.000
75	L	75	ALA	0	0.034	0.000	17.510	0.048	0.048	0.000	0.000	0.000	0.000
76	L	76	ILE	0	0.017	-0.006	21.206	-0.017	-0.017	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.030	-0.009	24.472	0.021	0.021	0.000	0.000	0.000	0.000
78	L	78	GLY	0	0.083	0.037	27.770	0.019	0.019	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.052	-0.006	26.629	-0.014	-0.014	0.000	0.000	0.000	0.000
80	L	80	GLN	0	-0.066	-0.053	29.372	0.030	0.030	0.000	0.000	0.000	0.000
81	L	81	SER	0	0.028	-0.005	31.086	-0.008	-0.008	0.000	0.000	0.000	0.000
82	L	82	GLY	0	0.023	0.020	30.969	0.001	0.001	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.845	-0.878	26.259	-0.429	-0.429	0.000	0.000	0.000	0.000
84	L	84	GLU	-1	-0.856	-0.934	26.764	-0.365	-0.365	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.006	-0.021	23.021	-0.020	-0.020	0.000	0.000	0.000	0.000
86	L	86	ASP	-1	-0.862	-0.931	19.865	-0.711	-0.711	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.044	-0.042	17.530	-0.044	-0.044	0.000	0.000	0.000	0.000
88	L	88	TYR	0	0.003	0.007	13.650	-0.038	-0.038	0.000	0.000	0.000	0.000
89	L	90	THR	0	0.035	-0.002	7.382	-0.162	-0.162	0.000	0.000	0.000	0.000
90	L	91	VAL	0	-0.027	0.001	2.618	0.021	0.781	0.190	-0.281	-0.669	0.001
91	L	92	TRP	0	-0.003	0.004	4.317	-2.338	-2.205	-0.001	-0.020	-0.113	0.000
92	L	93	ASP	-1	-0.827	-0.909	3.591	-0.731	-0.449	0.006	-0.067	-0.221	0.000
93	L	94	SER	0	-0.020	0.002	2.459	-4.630	-2.950	0.930	-0.971	-1.640	-0.003
94	L	95	VAL	0	-0.001	0.038	4.573	-2.017	-1.850	-0.001	-0.014	-0.152	0.000
95	L	96	PRO	0	-0.005	-0.030	2.086	3.343	2.428	3.848	-1.068	-1.865	-0.001
96	L	97	GLY	0	0.017	-0.023	2.121	-17.749	-15.973	4.128	-2.827	-3.076	-0.040
97	L	98	ALA	0	-0.024	-0.002	3.665	2.837	3.290	0.007	-0.113	-0.348	0.000
98	L	99	SER	0	0.027	0.014	5.741	0.570	0.570	0.000	0.000	0.000	0.000
99	L	100	VAL	0	-0.035	-0.008	8.561	-0.081	-0.081	0.000	0.000	0.000	0.000
100	L	101	PHE	0	-0.031	-0.041	10.842	0.040	0.040	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.017	0.022	13.948	0.132	0.132	0.000	0.000	0.000	0.000
102	L	103	SER	0	0.002	0.009	15.925	0.098	0.098	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.008	0.024	17.818	-0.025	-0.025	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.041	-0.010	21.277	0.052	0.052	0.000	0.000	0.000	0.000
105	L	106	PHE	0	-0.003	-0.015	24.136	-0.012	-0.012	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.014	0.018	27.889	0.022	0.022	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.031	-0.034	31.077	0.003	0.003	0.000	0.000	0.000	0.000
108	L	109	VAL	0	0.010	0.011	33.164	0.017	0.017	0.000	0.000	0.000	0.000
109	L	110	THR	0	-0.043	-0.020	36.770	0.009	0.009	0.000	0.000	0.000	0.000
110	L	111	VAL	0	0.004	0.009	34.462	-0.005	-0.005	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.027	0.033	36.977	0.013	0.013	0.000	0.000	0.000	0.000
112	L	113	ALA	0	-0.014	-0.020	37.775	-0.010	-0.010	0.000	0.000	0.000	0.000
113	L	114	PRO	0	0.020	0.018	37.104	0.001	0.001	0.000	0.000	0.000	0.000
114	L	115	SER	0	-0.047	-0.043	39.370	0.016	0.016	0.000	0.000	0.000	0.000
115	L	116	VAL	0	0.007	0.011	39.695	-0.007	-0.007	0.000	0.000	0.000	0.000
116	L	117	PHE	0	-0.033	-0.015	42.232	0.017	0.017	0.000	0.000	0.000	0.000
117	L	118	ILE	0	-0.018	-0.018	42.420	-0.006	-0.006	0.000	0.000	0.000	0.000
118	L	119	PHE	0	-0.012	-0.002	44.013	0.007	0.007	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.009	0.013	44.965	-0.007	-0.007	0.000	0.000	0.000	0.000
120	L	121	PRO	0	-0.015	0.005	45.118	-0.004	-0.004	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.052	0.011	46.828	0.007	0.007	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.859	-0.948	49.854	-0.127	-0.127	0.000	0.000	0.000	0.000
123	L	124	GLU	-1	-0.953	-0.980	51.247	-0.139	-0.139	0.000	0.000	0.000	0.000
124	L	125	GLN	0	0.032	0.001	43.594	-0.009	-0.009	0.000	0.000	0.000	0.000
125	L	126	LEU	0	0.035	0.033	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
126	L	127	LYS	1	0.766	0.886	49.278	0.131	0.131	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.026	0.024	47.732	0.003	0.003	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.047	-0.014	46.566	-0.009	-0.009	0.000	0.000	0.000	0.000
129	L	130	THR	0	-0.010	-0.012	41.003	-0.001	-0.001	0.000	0.000	0.000	0.000
130	L	131	ALA	0	-0.002	-0.002	42.727	0.009	0.009	0.000	0.000	0.000	0.000
131	L	132	SER	0	-0.011	-0.017	41.103	-0.015	-0.015	0.000	0.000	0.000	0.000
132	L	133	VAL	0	-0.012	0.014	41.089	0.008	0.008	0.000	0.000	0.000	0.000
133	L	134	VAL	0	0.041	0.018	39.394	-0.008	-0.008	0.000	0.000	0.000	0.000
134	L	135	CYS	0	-0.069	-0.043	38.425	0.006	0.006	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.012	0.010	38.677	-0.009	-0.009	0.000	0.000	0.000	0.000
136	L	137	LEU	0	-0.008	0.000	35.144	0.014	0.014	0.000	0.000	0.000	0.000
137	L	138	ASN	0	0.050	0.000	38.848	-0.022	-0.022	0.000	0.000	0.000	0.000
138	L	139	ASN	0	0.046	0.048	39.291	0.004	0.004	0.000	0.000	0.000	0.000
139	L	140	PHE	0	-0.009	0.013	32.324	0.013	0.013	0.000	0.000	0.000	0.000
140	L	141	TYR	0	0.058	0.045	31.437	-0.017	-0.017	0.000	0.000	0.000	0.000
141	L	142	PRO	0	-0.017	-0.008	29.114	0.020	0.020	0.000	0.000	0.000	0.000
142	L	143	ARG	1	0.998	0.983	25.585	0.528	0.528	0.000	0.000	0.000	0.000
143	L	144	GLU	-1	-0.976	-0.979	25.614	-0.369	-0.369	0.000	0.000	0.000	0.000
144	L	145	ALA	0	0.024	0.006	28.386	0.036	0.036	0.000	0.000	0.000	0.000
145	L	146	LYS	1	0.963	0.992	29.277	0.179	0.179	0.000	0.000	0.000	0.000
146	L	147	VAL	0	0.010	-0.007	31.138	0.025	0.025	0.000	0.000	0.000	0.000
147	L	148	GLN	0	0.005	0.013	32.006	-0.013	-0.013	0.000	0.000	0.000	0.000
148	L	149	TRP	0	0.021	-0.001	33.883	0.019	0.019	0.000	0.000	0.000	0.000
149	L	150	LYS	1	0.911	0.946	36.160	0.125	0.125	0.000	0.000	0.000	0.000
150	L	151	VAL	0	-0.015	-0.010	38.881	0.006	0.006	0.000	0.000	0.000	0.000
151	L	152	ASP	-1	-0.851	-0.929	41.012	-0.105	-0.105	0.000	0.000	0.000	0.000
152	L	153	ASN	0	-0.057	-0.017	41.316	0.003	0.003	0.000	0.000	0.000	0.000
153	L	154	ALA	0	0.039	0.035	38.254	0.006	0.006	0.000	0.000	0.000	0.000
154	L	155	LEU	0	-0.031	-0.014	30.891	-0.008	-0.008	0.000	0.000	0.000	0.000
155	L	156	GLN	0	-0.011	0.033	34.160	-0.004	-0.004	0.000	0.000	0.000	0.000
156	L	157	SER	0	-0.022	-0.042	29.088	-0.004	-0.004	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.020	0.024	28.997	0.006	0.006	0.000	0.000	0.000	0.000
158	L	159	ASN	0	-0.019	-0.025	29.867	-0.023	-0.023	0.000	0.000	0.000	0.000
159	L	160	SER	0	0.031	-0.013	31.838	0.024	0.024	0.000	0.000	0.000	0.000
160	L	161	GLN	0	-0.046	-0.003	29.795	-0.007	-0.007	0.000	0.000	0.000	0.000
161	L	162	GLU	-1	-0.943	-0.959	28.685	-0.370	-0.370	0.000	0.000	0.000	0.000
162	L	163	SER	0	0.018	-0.010	31.323	-0.025	-0.025	0.000	0.000	0.000	0.000
163	L	164	VAL	0	-0.008	-0.012	29.411	0.024	0.024	0.000	0.000	0.000	0.000
164	L	165	THR	0	0.004	0.011	32.269	-0.018	-0.018	0.000	0.000	0.000	0.000
165	L	166	GLU	-1	-0.925	-0.965	31.229	-0.473	-0.473	0.000	0.000	0.000	0.000
166	L	167	GLN	0	-0.012	-0.001	31.922	0.003	0.003	0.000	0.000	0.000	0.000
167	L	168	ASP	-1	-0.829	-0.892	34.447	-0.245	-0.245	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.043	-0.031	37.932	0.004	0.004	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.850	0.902	39.851	0.220	0.220	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.860	-0.915	40.392	-0.222	-0.222	0.000	0.000	0.000	0.000
171	L	172	SER	0	-0.039	-0.006	35.651	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	173	THR	0	-0.061	-0.036	36.081	0.002	0.002	0.000	0.000	0.000	0.000
173	L	174	TYR	0	-0.034	-0.028	30.572	-0.015	-0.015	0.000	0.000	0.000	0.000
174	L	175	SER	0	0.013	-0.019	35.455	0.027	0.027	0.000	0.000	0.000	0.000
175	L	176	LEU	0	-0.043	-0.009	31.741	-0.019	-0.019	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.009	-0.020	34.988	0.027	0.027	0.000	0.000	0.000	0.000
177	L	178	SER	0	-0.008	0.025	34.562	-0.017	-0.017	0.000	0.000	0.000	0.000
178	L	179	THR	0	0.027	0.003	35.048	0.026	0.026	0.000	0.000	0.000	0.000
179	L	180	LEU	0	0.005	0.014	35.560	-0.013	-0.013	0.000	0.000	0.000	0.000
180	L	181	THR	0	0.023	0.008	36.484	0.008	0.008	0.000	0.000	0.000	0.000
181	L	182	LEU	0	-0.041	-0.024	37.625	0.001	0.001	0.000	0.000	0.000	0.000
182	L	183	SER	0	0.050	0.018	40.298	0.000	0.000	0.000	0.000	0.000	0.000
183	L	184	LYS	1	0.995	0.988	43.136	0.133	0.133	0.000	0.000	0.000	0.000
184	L	185	ALA	0	-0.032	-0.018	45.423	0.008	0.008	0.000	0.000	0.000	0.000
185	L	186	ASP	-1	-0.840	-0.931	41.662	-0.138	-0.138	0.000	0.000	0.000	0.000
186	L	187	TYR	0	0.004	-0.012	44.716	0.007	0.007	0.000	0.000	0.000	0.000
187	L	188	GLU	-1	-0.909	-0.956	46.027	-0.106	-0.106	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.801	0.934	44.431	0.127	0.127	0.000	0.000	0.000	0.000
189	L	190	HIS	1	0.867	0.927	42.190	0.127	0.127	0.000	0.000	0.000	0.000
190	L	191	LYS	1	0.916	0.959	46.937	0.089	0.089	0.000	0.000	0.000	0.000
191	L	192	VAL	0	0.008	0.004	44.547	-0.003	-0.003	0.000	0.000	0.000	0.000
192	L	193	TYR	0	0.023	-0.002	41.786	-0.001	-0.001	0.000	0.000	0.000	0.000
193	L	194	ALA	0	0.015	0.014	41.628	-0.002	-0.002	0.000	0.000	0.000	0.000
194	L	196	GLU	-1	-0.946	-0.978	37.177	-0.125	-0.125	0.000	0.000	0.000	0.000
195	L	197	VAL	0	0.033	0.004	35.832	-0.013	-0.013	0.000	0.000	0.000	0.000
196	L	198	THR	0	-0.064	-0.030	32.881	0.016	0.016	0.000	0.000	0.000	0.000
197	L	199	HIS	0	0.076	0.018	32.617	-0.003	-0.003	0.000	0.000	0.000	0.000
198	L	200	GLN	0	0.076	0.054	27.806	0.015	0.015	0.000	0.000	0.000	0.000
199	L	201	GLY	0	-0.029	-0.027	32.931	-0.004	-0.004	0.000	0.000	0.000	0.000
200	L	202	LEU	0	-0.063	-0.022	36.448	0.011	0.011	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.013	-0.012	37.357	-0.002	-0.002	0.000	0.000	0.000	0.000
202	L	204	SER	0	0.018	-0.001	38.293	0.010	0.010	0.000	0.000	0.000	0.000
203	L	205	PRO	0	-0.052	-0.037	35.725	-0.007	-0.007	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.067	0.068	38.114	0.010	0.010	0.000	0.000	0.000	0.000
205	L	207	THR	0	-0.016	0.001	40.109	-0.013	-0.013	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.901	0.943	42.231	0.151	0.151	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.040	-0.003	43.460	-0.005	-0.005	0.000	0.000	0.000	0.000
208	L	210	PHE	0	-0.026	0.014	44.706	0.003	0.003	0.000	0.000	0.000	0.000
209	L	211	ASN	0	-0.044	-0.052	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
210	L	212	ARG	1	0.892	0.953	49.006	0.108	0.108	0.000	0.000	0.000	0.000
211	L	213	GLY	0	0.006	0.004	50.854	0.006	0.006	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.866	-0.898	53.988	-0.085	-0.085	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.014	-0.008	52.792	-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)