FMO DATABASE

FMODB ID: 49RGN

Calculation Name: 3WJ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: O74965

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6849066.019391
FMO2-HF: Nuclear repulsion	6691898.082432
FMO2-HF: Total energy	-157167.936959
FMO2-MP2: Total energy	-157628.802339

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-37.241	-38.622	20.328	-9.108	-9.84	8.673617379884E-19

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.020

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	5	SER	0	0.010	0.012	3.863	4.575	6.520	-0.015	-0.907	-1.023	0.001
4	A	6	GLN	0	-0.040	-0.034	5.813	-0.921	-0.921	0.000	0.000	0.000	0.000
5	A	7	PHE	0	-0.003	0.010	7.637	0.609	0.609	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.014	0.015	10.932	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.007	-0.013	13.691	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.838	0.908	17.495	-0.569	-0.569	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.016	-0.007	20.777	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.008	-0.005	24.043	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.966	0.988	25.479	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.010	0.012	21.154	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.009	0.000	17.944	0.043	0.043	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.015	0.015	15.831	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.016	0.000	10.100	0.159	0.159	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.027	0.022	11.403	-0.287	-0.287	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.015	-0.011	7.120	1.280	1.280	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.044	0.019	8.954	-0.492	-0.492	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.004	-0.005	6.009	0.119	0.119	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.874	-0.916	6.450	-2.488	-2.488	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.024	-0.021	10.170	0.198	0.198	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.013	-0.019	12.155	0.111	0.111	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.043	0.047	11.788	0.104	0.104	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.019	-0.006	11.269	0.130	0.130	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.036	-0.012	7.913	-0.252	-0.252	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.023	0.001	9.604	0.132	0.132	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.879	0.934	12.241	0.405	0.405	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.013	0.010	12.656	0.110	0.110	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.938	-0.963	14.552	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.033	-0.011	18.244	0.064	0.064	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.017	0.001	20.689	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.004	-0.006	23.808	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.829	-0.900	26.188	0.231	0.231	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.005	0.014	25.713	0.022	0.022	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.024	0.008	22.295	0.011	0.011	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.879	0.942	24.309	-0.331	-0.331	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.029	-0.026	22.315	0.059	0.059	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.001	-0.008	17.711	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	41	CYS	0	-0.067	-0.010	16.516	0.007	0.007	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.067	0.007	9.660	0.082	0.082	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.004	-0.008	11.697	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.032	0.003	12.085	0.407	0.407	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.028	-0.006	10.273	0.298	0.298	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.052	0.026	8.166	0.874	0.874	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.934	0.974	7.062	-0.936	-0.936	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.012	0.021	8.758	-0.407	-0.407	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.034	0.010	11.636	0.295	0.295	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.006	0.007	13.342	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.009	0.000	17.114	0.037	0.037	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.036	0.021	19.828	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.005	-0.007	23.623	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.001	-0.008	26.440	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.012	-0.025	29.450	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.011	-0.004	25.336	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.002	0.020	21.937	0.022	0.022	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.037	-0.008	18.174	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.012	0.005	15.273	0.090	0.090	0.000	0.000	0.000	0.000
58	A	60	ASN	0	0.007	-0.018	12.751	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.722	-0.834	8.205	0.500	0.500	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.055	-0.016	6.971	0.332	0.332	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.756	-0.838	1.816	-8.227	-11.397	9.884	-3.554	-3.161	-0.050
62	A	64	SER	0	-0.049	-0.060	5.429	-0.670	-0.670	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.045	0.011	8.752	0.024	0.024	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.018	0.020	10.890	0.087	0.087	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.885	0.940	13.513	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.065	-0.022	12.954	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.016	-0.025	17.083	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.018	0.002	19.985	0.045	0.045	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.026	0.016	22.567	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.002	0.006	25.395	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.006	0.005	26.577	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.041	0.022	28.325	0.020	0.020	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.077	-0.057	30.777	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.026	0.010	27.105	0.007	0.007	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.014	-0.005	28.378	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.850	-0.892	25.152	0.548	0.548	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.012	0.001	20.646	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.043	0.006	20.625	0.032	0.032	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.033	-0.003	15.607	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.053	-0.034	18.880	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.010	-0.029	17.564	0.126	0.126	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.037	-0.014	15.408	0.191	0.191	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.004	0.010	14.972	0.155	0.155	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.811	0.911	16.698	-0.630	-0.630	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.017	0.009	19.381	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.002	0.007	19.359	0.099	0.099	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.027	-0.027	21.659	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.024	0.007	23.870	0.043	0.043	0.000	0.000	0.000	0.000
89	A	91	TRP	0	0.015	0.015	26.416	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.799	-0.890	29.456	0.331	0.331	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.910	0.957	32.235	-0.298	-0.298	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.029	0.007	35.402	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.022	0.004	37.915	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.820	0.913	41.146	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.748	-0.870	40.438	0.198	0.198	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.011	-0.014	44.211	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.809	-0.865	47.131	0.145	0.145	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.037	0.024	47.846	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.018	-0.036	43.551	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.098	-0.051	41.689	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.855	0.916	37.952	-0.204	-0.204	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.039	0.004	35.537	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.000	0.004	34.693	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	MET	0	-0.001	0.031	28.655	0.012	0.012	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.811	0.890	29.527	-0.337	-0.337	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.041	0.021	25.675	0.039	0.039	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.037	-0.006	24.227	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.035	0.018	22.415	0.088	0.088	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.016	-0.040	17.897	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.855	-0.900	18.415	0.487	0.487	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.008	-0.003	19.825	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.022	0.014	22.837	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.038	-0.009	24.355	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.017	-0.005	26.926	0.035	0.035	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.035	-0.021	27.061	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.042	0.002	29.950	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.025	-0.032	31.079	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.015	0.003	31.474	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.013	0.016	35.157	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.001	-0.011	33.232	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.899	0.922	36.349	-0.225	-0.225	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.047	0.043	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.009	-0.014	30.287	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.027	-0.004	30.698	0.027	0.027	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.038	0.024	30.170	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	128	TRP	0	-0.124	-0.063	24.748	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.023	0.026	23.765	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.000	0.008	27.035	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.017	-0.005	26.160	0.056	0.056	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.021	-0.014	23.068	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.015	-0.008	24.467	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.012	-0.011	19.959	0.046	0.046	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.777	-0.823	19.477	0.614	0.614	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.749	-0.847	19.395	0.868	0.868	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.016	-0.012	22.349	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.013	-0.011	25.801	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.019	0.007	26.451	0.051	0.051	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.022	-0.013	28.400	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.888	0.939	30.586	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.020	0.026	33.363	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.017	-0.007	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.020	0.002	39.593	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.033	-0.016	42.827	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.801	-0.888	40.942	0.213	0.213	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.001	0.000	35.016	0.012	0.012	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.074	-0.050	36.249	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.036	-0.002	32.357	0.025	0.025	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.007	-0.011	31.199	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.753	-0.863	30.123	0.293	0.293	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.055	-0.060	24.913	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.010	0.008	27.427	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.016	-0.003	28.224	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	155	MET	0	0.018	0.029	26.687	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.040	-0.020	31.936	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.805	0.898	34.542	-0.260	-0.260	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.015	0.020	36.156	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.061	-0.040	36.178	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.004	0.009	34.449	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.031	-0.007	36.534	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.893	0.948	37.650	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.039	-0.005	37.938	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.901	0.938	40.420	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.043	-0.009	41.822	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.788	-0.895	43.694	0.185	0.185	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.041	0.013	45.285	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.095	-0.045	38.525	0.005	0.005	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.035	-0.021	39.052	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.846	-0.906	34.984	0.338	0.338	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.041	-0.044	31.573	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.021	0.024	29.474	0.024	0.024	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.000	-0.008	27.345	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.022	0.009	27.597	0.036	0.036	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.031	-0.020	22.318	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.062	0.035	23.177	0.038	0.038	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.025	-0.020	22.254	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.014	-0.007	25.570	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	179	HIS	1	0.855	0.924	26.067	-0.448	-0.448	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.047	0.027	29.436	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.024	-0.010	30.463	0.031	0.031	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.015	0.018	32.664	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.022	-0.019	34.207	0.015	0.015	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.040	0.014	36.957	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.025	0.000	39.261	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.080	0.047	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.828	-0.919	44.245	0.174	0.174	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.877	0.929	47.700	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.954	0.962	50.693	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.026	-0.012	54.549	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.029	-0.011	50.992	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.027	0.020	48.983	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.042	0.057	44.014	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.084	-0.052	44.012	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.033	0.027	37.923	0.011	0.011	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.860	0.923	39.283	-0.228	-0.228	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.037	0.015	35.777	0.013	0.013	0.000	0.000	0.000	0.000
196	A	198	TYR	0	0.048	0.019	35.970	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.071	0.035	34.016	0.021	0.021	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.021	0.003	31.037	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.017	-0.010	33.975	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.020	0.000	37.187	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.059	0.021	36.068	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.011	-0.005	40.778	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.045	-0.027	42.398	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.001	0.006	40.964	0.010	0.010	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.040	-0.008	35.831	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.007	-0.005	39.561	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.004	-0.003	41.188	0.011	0.011	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.808	0.926	41.881	-0.215	-0.215	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.034	-0.022	44.308	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.007	-0.004	41.132	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.030	0.006	45.890	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.845	0.919	47.188	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.001	-0.010	43.666	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.840	-0.933	44.101	0.205	0.205	0.000	0.000	0.000	0.000
215	A	217	LYN	0	-0.057	-0.032	38.931	0.008	0.008	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.024	-0.010	35.579	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.021	0.012	30.727	0.040	0.040	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.008	-0.007	31.186	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.883	0.937	26.832	-0.483	-0.483	0.000	0.000	0.000	0.000
220	A	222	TRP	0	0.015	0.007	26.586	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	223	ASN	0	0.071	0.054	25.149	0.041	0.041	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.041	0.002	20.318	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.024	-0.018	21.994	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.004	-0.007	24.292	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.037	-0.010	27.032	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.056	-0.030	29.397	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.046	-0.014	29.672	0.035	0.035	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.032	0.025	29.805	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.026	-0.022	32.634	0.018	0.018	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.001	0.004	34.363	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.027	-0.007	36.672	0.003	0.003	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.019	-0.026	35.771	0.007	0.007	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.013	0.015	38.353	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.862	-0.922	40.339	0.221	0.221	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.003	0.039	43.369	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.899	-0.945	44.428	0.194	0.194	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.829	0.907	45.430	-0.168	-0.168	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.058	-0.051	45.429	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.043	0.024	37.793	0.011	0.011	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.889	0.950	40.767	-0.231	-0.231	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.011	0.020	34.258	0.014	0.014	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.026	-0.020	37.398	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.006	-0.005	32.122	0.026	0.026	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.009	0.004	35.425	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.844	-0.915	33.502	0.294	0.294	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.039	-0.021	33.216	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	256	THR	0	0.007	-0.019	38.179	0.007	0.007	0.000	0.000	0.000	0.000
248	A	257	GLY	0	-0.007	-0.002	39.781	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	258	GLN	0	-0.056	-0.020	37.282	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	259	PHE	0	0.009	-0.008	40.354	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.775	-0.872	37.495	0.218	0.218	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.033	-0.019	37.510	0.007	0.007	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.805	0.888	38.032	-0.215	-0.215	0.000	0.000	0.000	0.000
254	A	263	VAL	0	0.070	0.031	36.011	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.840	-0.943	36.674	0.278	0.278	0.000	0.000	0.000	0.000
256	A	265	LEU	0	0.000	0.014	37.665	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.851	-0.907	39.745	0.186	0.186	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.791	0.904	39.149	-0.195	-0.195	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.869	-0.928	41.386	0.169	0.169	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.005	-0.004	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	270	PRO	0	-0.029	-0.005	38.132	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	ILE	0	0.020	0.007	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.103	-0.061	32.794	0.014	0.014	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.780	-0.891	27.072	0.538	0.538	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.061	-0.034	29.144	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	275	CYS	0	-0.022	0.002	23.337	0.056	0.056	0.000	0.000	0.000	0.000
267	A	276	TRP	0	0.024	-0.004	24.221	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	277	ASN	0	0.028	0.020	20.573	0.130	0.130	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.026	0.015	17.116	0.001	0.001	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.822	-0.928	19.212	0.540	0.540	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.090	-0.047	20.266	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.777	0.890	22.537	-0.450	-0.450	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.794	-0.880	24.298	0.374	0.374	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.003	-0.001	25.774	0.048	0.048	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.004	-0.005	27.623	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	285	ILE	0	-0.050	-0.019	28.975	0.026	0.026	0.000	0.000	0.000	0.000
277	A	286	VAL	0	0.036	0.030	29.403	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.036	-0.038	32.360	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.086	0.046	36.170	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.016	-0.009	38.784	0.010	0.010	0.000	0.000	0.000	0.000
281	A	290	MET	0	-0.010	0.020	34.135	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	291	PRO	0	-0.033	-0.024	37.148	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.052	0.033	34.181	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.854	0.930	34.823	-0.196	-0.196	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.011	-0.001	29.163	0.024	0.024	0.000	0.000	0.000	0.000
286	A	295	ALA	0	-0.044	-0.002	32.211	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	296	ILE	0	0.002	-0.002	26.950	0.028	0.028	0.000	0.000	0.000	0.000
288	A	297	PHE	0	-0.003	-0.009	29.733	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.798	-0.906	29.304	0.298	0.298	0.000	0.000	0.000	0.000
290	A	299	ASN	0	0.061	0.036	29.091	0.021	0.021	0.000	0.000	0.000	0.000
291	A	300	ARG	1	0.912	0.981	30.811	-0.225	-0.225	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.038	0.031	33.852	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.072	-0.049	35.232	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.006	-0.006	34.161	0.016	0.016	0.000	0.000	0.000	0.000
295	A	304	VAL	0	-0.022	-0.005	29.000	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	305	SER	0	-0.031	-0.042	29.427	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	306	ILE	0	-0.012	-0.011	31.734	0.012	0.012	0.000	0.000	0.000	0.000
298	A	307	ILE	0	0.003	0.013	28.018	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	308	PRO	0	-0.005	-0.021	32.511	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	PRO	0	-0.018	-0.014	34.336	0.011	0.011	0.000	0.000	0.000	0.000
301	A	310	ALA	0	0.033	0.030	32.477	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.001	-0.017	33.651	0.009	0.009	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.769	0.872	28.521	-0.258	-0.258	0.000	0.000	0.000	0.000
304	A	313	ASN	0	-0.010	-0.019	29.924	0.006	0.006	0.000	0.000	0.000	0.000
305	A	314	THR	0	-0.002	0.009	24.748	0.020	0.020	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.038	-0.017	25.075	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.002	0.003	18.974	0.037	0.037	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.027	0.011	20.407	-0.051	-0.051	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.017	-0.019	15.073	0.071	0.071	0.000	0.000	0.000	0.000
310	A	319	PRO	0	0.008	-0.005	12.284	-0.079	-0.079	0.000	0.000	0.000	0.000
311	A	320	ASN	0	0.005	0.013	12.520	0.010	0.010	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.020	-0.019	14.374	-0.109	-0.109	0.000	0.000	0.000	0.000
313	A	322	ARG	1	0.830	0.922	16.464	-0.271	-0.271	0.000	0.000	0.000	0.000
314	A	323	TYR	0	-0.039	-0.051	14.117	-0.101	-0.101	0.000	0.000	0.000	0.000
315	A	324	ILE	0	0.015	0.012	19.342	0.060	0.060	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.006	0.004	19.456	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	326	LEU	0	0.000	-0.004	22.290	0.018	0.018	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.034	0.010	24.463	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.053	0.029	26.569	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.011	-0.015	23.012	0.004	0.004	0.000	0.000	0.000	0.000
321	A	330	GLY	0	0.003	-0.001	28.826	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.068	-0.032	31.363	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.062	0.032	31.591	0.013	0.013	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.003	0.000	32.593	0.009	0.009	0.000	0.000	0.000	0.000
325	A	334	GLY	0	0.045	0.041	29.101	0.001	0.001	0.000	0.000	0.000	0.000
326	A	335	SER	0	0.002	-0.033	27.365	0.020	0.020	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.048	-0.025	21.762	0.026	0.026	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.794	-0.858	25.002	0.218	0.218	0.000	0.000	0.000	0.000
329	A	338	ILE	0	0.012	-0.007	18.810	0.045	0.045	0.000	0.000	0.000	0.000
330	A	339	PHE	0	-0.012	-0.019	22.609	-0.056	-0.056	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.793	-0.888	21.171	0.261	0.261	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.044	0.015	22.343	-0.035	-0.035	0.000	0.000	0.000	0.000
333	A	342	ALA	0	0.023	0.015	21.767	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	343	ASN	0	-0.055	-0.019	23.503	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	344	ASN	0	0.019	0.003	25.237	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	345	MET	0	0.015	0.037	26.489	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.846	0.929	25.663	-0.132	-0.132	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.891	0.939	24.945	-0.170	-0.170	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.002	-0.005	19.265	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	349	THR	0	-0.012	-0.002	20.525	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.025	-0.027	23.219	0.015	0.015	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.032	0.002	21.622	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.865	-0.940	24.902	0.230	0.230	0.000	0.000	0.000	0.000
344	A	353	ALA	0	-0.003	0.006	23.725	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.007	0.008	25.883	0.019	0.019	0.000	0.000	0.000	0.000
346	A	355	ASN	0	-0.026	-0.017	28.535	0.006	0.006	0.000	0.000	0.000	0.000
347	A	356	CYS	0	-0.061	0.000	23.758	0.035	0.035	0.000	0.000	0.000	0.000
348	A	357	THR	0	-0.102	-0.051	24.984	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	358	TYR	0	-0.041	-0.048	16.276	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	359	CYS	0	-0.031	-0.023	19.107	-0.044	-0.044	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.778	-0.860	13.573	1.916	1.916	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.025	0.010	13.406	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	362	SER	0	-0.008	-0.013	8.274	0.127	0.127	0.000	0.000	0.000	0.000
354	A	363	PRO	0	0.019	-0.006	7.053	-0.419	-0.419	0.000	0.000	0.000	0.000
355	A	364	ASP	-1	-0.811	-0.877	6.017	0.912	0.912	0.000	0.000	0.000	0.000
356	A	365	SER	0	-0.066	-0.027	8.203	-0.549	-0.549	0.000	0.000	0.000	0.000
357	A	366	GLN	0	-0.002	-0.001	9.414	-0.287	-0.287	0.000	0.000	0.000	0.000
358	A	367	PHE	0	-0.006	0.000	6.762	-0.229	-0.229	0.000	0.000	0.000	0.000
359	A	368	LEU	0	-0.012	-0.002	11.819	0.179	0.179	0.000	0.000	0.000	0.000
360	A	369	LEU	0	0.021	0.023	14.226	-0.111	-0.111	0.000	0.000	0.000	0.000
361	A	370	THR	0	0.000	0.002	15.974	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.050	0.021	19.785	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	372	VAL	0	-0.011	0.031	21.998	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	373	THR	0	0.007	-0.019	22.924	0.002	0.002	0.000	0.000	0.000	0.000
365	A	374	SER	0	-0.005	-0.001	26.154	-0.025	-0.025	0.000	0.000	0.000	0.000
366	A	375	PRO	0	-0.022	-0.042	27.585	0.032	0.032	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.869	0.936	26.910	-0.471	-0.471	0.000	0.000	0.000	0.000
368	A	377	LEU	0	0.041	0.016	30.085	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.847	0.918	30.590	-0.245	-0.245	0.000	0.000	0.000	0.000
370	A	379	VAL	0	0.037	0.018	32.283	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	380	ASP	-1	-0.809	-0.908	29.819	0.240	0.240	0.000	0.000	0.000	0.000
372	A	381	ASN	0	-0.006	-0.004	26.861	0.040	0.040	0.000	0.000	0.000	0.000
373	A	382	SER	0	-0.013	-0.005	23.947	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	383	ILE	0	-0.014	-0.002	17.456	0.068	0.068	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.869	0.942	18.921	-0.329	-0.329	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.004	0.006	12.301	0.089	0.089	0.000	0.000	0.000	0.000
377	A	386	TRP	0	0.009	-0.011	15.274	-0.192	-0.192	0.000	0.000	0.000	0.000
378	A	387	HIS	0	0.012	-0.004	12.576	0.042	0.042	0.000	0.000	0.000	0.000
379	A	388	ILE	0	-0.018	-0.010	13.962	0.012	0.012	0.000	0.000	0.000	0.000
380	A	389	THR	0	-0.026	-0.015	15.802	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	390	GLY	0	0.042	0.024	18.183	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	391	ALA	0	-0.005	0.005	17.587	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	PRO	0	-0.009	-0.007	17.151	0.043	0.043	0.000	0.000	0.000	0.000
384	A	393	MET	0	-0.032	-0.015	10.337	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	394	PHE	0	-0.020	0.008	15.079	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	395	TYR	0	-0.061	-0.061	17.080	0.061	0.061	0.000	0.000	0.000	0.000
387	A	396	GLU	-1	-0.885	-0.936	19.390	0.305	0.305	0.000	0.000	0.000	0.000
388	A	397	GLU	-1	-0.860	-0.913	21.903	0.197	0.197	0.000	0.000	0.000	0.000
389	A	398	PHE	0	-0.038	-0.033	20.515	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.026	-0.011	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.755	-0.837	28.307	0.290	0.290	0.000	0.000	0.000	0.000
392	A	401	LEU	0	-0.036	-0.016	20.912	0.007	0.007	0.000	0.000	0.000	0.000
393	A	402	TYR	0	-0.069	-0.056	23.676	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	403	GLN	0	0.019	0.006	19.208	-0.062	-0.062	0.000	0.000	0.000	0.000
395	A	404	ALA	0	0.037	0.006	17.174	-0.029	-0.029	0.000	0.000	0.000	0.000
396	A	405	PHE	0	-0.021	0.010	13.389	-0.114	-0.114	0.000	0.000	0.000	0.000
397	A	406	TRP	0	-0.002	-0.017	9.176	0.205	0.205	0.000	0.000	0.000	0.000
398	A	407	ARG	1	0.787	0.879	2.340	-10.582	-9.160	1.234	-1.083	-1.573	0.009
399	A	408	PRO	0	-0.007	0.007	7.468	1.265	1.265	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.815	0.863	1.883	-22.785	-24.878	9.221	-3.437	-3.691	0.041
401	A	410	PRO	0	-0.012	0.002	7.170	-0.798	-0.798	0.000	0.000	0.000	0.000
402	A	411	LEU	0	-0.013	-0.022	8.371	0.239	0.239	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.013	0.031	3.642	-1.416	-0.901	0.004	-0.127	-0.392	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)