FMO DATABASE

FMODB ID: 2JYNR

Calculation Name: 4GHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GHK

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZ88

Base Structure: X-ray

Registration Date: 2023-09-20

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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6429385.167078
FMO2-HF: Nuclear repulsion	6274044.443336
FMO2-HF: Total energy	-155340.723741
FMO2-MP2: Total energy	-155793.471735

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
56.232	57.967	6.786	-3.653	-4.867	-0.014

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.975

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	4	ASP	-1	-0.828	-0.926	3.120	24.828	27.041	0.027	-0.943	-1.297	0.004
4	A	5	GLN	0	-0.002	-0.014	1.990	-3.957	-5.445	6.757	-2.330	-2.938	-0.019
5	A	6	TYR	0	0.076	0.049	3.740	-7.945	-6.935	0.002	-0.380	-0.632	0.001
6	A	7	MET	0	0.033	0.018	5.577	-6.432	-6.432	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.030	-0.016	7.605	-4.562	-4.562	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.921	-0.943	8.082	28.106	28.106	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.062	0.039	9.503	-3.348	-3.348	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.042	0.010	11.568	-2.564	-2.564	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.906	0.936	10.863	-25.150	-25.150	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.813	0.905	10.902	-28.007	-28.007	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.056	0.041	15.353	-1.395	-1.395	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.795	0.876	17.461	-15.812	-15.812	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.884	0.966	15.446	-19.789	-19.789	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.002	0.000	19.402	-0.909	-0.909	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.005	-0.020	21.139	-1.003	-1.003	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.899	0.950	23.451	-13.503	-13.503	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.038	-0.026	24.665	-0.635	-0.635	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.005	0.019	24.588	-0.489	-0.489	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.001	0.008	27.018	-0.464	-0.464	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.874	0.936	27.867	-11.541	-11.541	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.021	0.014	29.529	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.025	0.014	31.515	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.047	-0.029	33.991	0.141	0.141	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.042	-0.015	35.618	0.098	0.098	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.023	0.011	31.771	0.063	0.063	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.833	0.916	30.389	-9.757	-9.757	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.082	0.039	31.449	0.397	0.397	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.010	0.005	33.339	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.018	0.012	27.856	0.113	0.113	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.028	-0.007	28.954	0.222	0.222	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.812	-0.910	30.692	9.138	9.138	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.049	-0.022	29.657	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.004	0.008	25.987	0.135	0.135	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.017	-0.012	28.252	0.090	0.090	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.857	0.933	31.221	-9.993	-9.993	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.015	-0.013	27.044	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.010	-0.003	26.858	0.186	0.186	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.889	-0.954	28.824	9.142	9.142	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.798	0.895	28.258	-11.166	-11.166	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.813	-0.895	25.614	12.330	12.330	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.018	0.013	27.186	0.351	0.351	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.007	-0.001	28.648	0.131	0.131	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.014	-0.005	24.547	0.130	0.130	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.001	0.018	24.069	0.552	0.552	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.833	0.894	24.805	-9.850	-9.850	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.020	-0.003	25.389	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.008	0.004	20.719	0.114	0.114	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.062	0.044	22.355	-0.314	-0.314	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.021	0.027	24.315	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.728	0.812	19.204	-15.618	-15.618	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.712	-0.851	19.803	16.725	16.725	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.083	-0.043	22.259	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.050	-0.021	25.214	-0.283	-0.283	0.000	0.000	0.000	0.000
56	A	57	ARG	0	-0.081	-0.058	17.353	0.404	0.404	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.003	0.041	20.113	-0.373	-0.373	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.837	0.874	21.855	-13.899	-13.899	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.728	-0.811	25.309	10.234	10.234	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.854	0.891	28.098	-10.204	-10.204	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.062	-0.022	31.228	-0.328	-0.328	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.095	-0.067	26.234	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.903	-0.940	28.340	10.531	10.531	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.048	-0.008	30.402	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.034	0.021	32.490	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.007	-0.024	23.194	-0.200	-0.200	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.085	0.040	28.197	0.221	0.221	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.880	-0.925	29.257	9.622	9.622	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.842	0.921	28.422	-10.819	-10.819	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.023	0.027	22.904	0.104	0.104	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.037	-0.034	26.248	0.280	0.280	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.030	-0.024	24.807	-0.302	-0.302	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.058	0.020	28.866	-0.189	-0.189	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.822	-0.917	32.553	9.608	9.608	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.844	0.920	34.471	-8.895	-8.895	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.040	0.050	31.052	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.051	0.024	28.560	0.140	0.140	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.864	0.931	31.712	-8.454	-8.454	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.029	-0.021	33.611	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.018	0.042	26.396	0.023	0.023	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.008	31.177	0.104	0.104	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.906	-0.974	32.705	8.446	8.446	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.029	0.021	33.061	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.012	0.002	28.190	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.821	0.899	32.236	-9.107	-9.107	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.015	0.021	35.555	-0.347	-0.347	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.032	0.030	31.463	-0.160	-0.160	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.026	-0.019	34.604	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.118	-0.083	35.768	-0.204	-0.204	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.021	0.014	35.238	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.027	0.004	38.305	0.113	0.113	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.762	-0.855	35.504	9.539	9.539	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.015	0.008	34.758	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.032	-0.024	32.495	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.018	-0.017	35.775	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.931	-0.951	37.709	7.440	7.440	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.052	-0.032	40.478	0.072	0.072	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.055	0.032	42.975	-0.178	-0.178	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.052	-0.047	45.422	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.068	0.043	44.967	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.944	0.984	48.410	-6.440	-6.440	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.039	0.019	50.894	0.091	0.091	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.918	0.956	50.339	-6.213	-6.213	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.031	0.007	53.697	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.017	-0.005	51.780	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.053	0.031	54.759	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.037	-0.006	47.865	0.035	0.035	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.032	-0.023	49.119	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.020	-0.008	44.965	0.141	0.141	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.038	0.009	44.911	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.039	-0.012	40.692	0.246	0.246	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.024	-0.013	37.531	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.975	0.989	35.799	-8.502	-8.502	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.059	-0.036	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.070	0.038	28.440	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.040	-0.004	26.717	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.016	-0.005	24.821	0.065	0.065	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.063	-0.027	18.571	0.292	0.292	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.020	0.012	22.006	-0.163	-0.163	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.015	0.006	19.310	0.722	0.722	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.018	-0.005	19.579	-0.839	-0.839	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.017	0.008	18.011	0.987	0.987	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.055	-0.045	19.495	-0.666	-0.666	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.775	-0.865	20.559	12.345	12.345	0.000	0.000	0.000	0.000
125	A	126	SER	-1	-0.701	-0.847	21.482	15.355	15.355	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.769	0.853	22.754	-12.111	-12.111	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.022	0.011	22.796	0.183	0.183	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.002	-0.018	23.861	0.375	0.375	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.003	0.009	24.068	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.001	0.002	20.085	0.124	0.124	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.010	-0.002	22.539	0.158	0.158	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.875	-0.940	25.352	10.910	10.910	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.004	-0.017	23.968	-0.265	-0.265	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.026	0.018	22.511	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.009	-0.004	24.330	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.019	0.012	27.881	-0.281	-0.281	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.022	0.002	24.885	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.020	0.021	25.096	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.810	0.904	27.239	-9.494	-9.494	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.026	-0.021	29.671	-0.253	-0.253	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.002	-0.019	29.289	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.025	-0.024	25.131	0.291	0.291	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.003	0.000	20.452	0.067	0.067	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.019	-0.017	20.405	-0.475	-0.475	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.020	-0.004	14.609	0.779	0.779	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.015	-0.002	16.648	-0.787	-0.787	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.913	0.969	13.236	-19.872	-19.872	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.001	-0.005	15.999	-0.993	-0.993	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.009	-0.014	16.737	1.044	1.044	0.000	0.000	0.000	0.000
150	A	151	SER	-1	-0.803	-0.903	15.499	20.621	20.621	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.941	-0.976	16.600	15.525	15.525	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.009	0.004	18.804	-0.741	-0.741	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.032	0.026	11.616	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.774	-0.785	15.816	18.066	18.066	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.021	-0.035	17.524	-0.536	-0.536	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.042	0.022	17.383	-1.289	-1.289	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.023	-0.055	14.253	0.575	0.575	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.039	-0.024	16.457	-0.203	-0.203	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.030	-0.029	19.878	-0.506	-0.506	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.023	0.020	16.785	-0.474	-0.474	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.845	0.928	18.687	-14.112	-14.112	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.047	-0.022	19.605	-0.456	-0.456	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.037	0.006	20.932	-0.599	-0.599	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.031	0.020	20.636	-0.378	-0.378	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.808	-0.902	21.454	11.977	11.977	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.011	0.000	24.610	-0.442	-0.442	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.021	-0.024	21.515	-0.469	-0.469	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.023	-0.016	24.078	-0.312	-0.312	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.879	-0.923	25.797	10.132	10.132	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.056	-0.009	28.684	-0.410	-0.410	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.031	-0.009	28.113	-0.242	-0.242	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.065	-0.033	25.474	0.048	0.048	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.025	-0.022	21.393	0.326	0.326	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.060	0.031	18.320	0.470	0.470	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.842	-0.915	15.651	20.903	20.903	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.093	-0.072	17.975	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.006	-0.010	19.043	-0.401	-0.401	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.026	-0.001	13.228	2.020	2.020	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.003	0.000	14.385	-0.744	-0.744	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.030	-0.026	10.012	1.486	1.486	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.957	-0.973	8.572	29.788	29.788	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.008	-0.021	6.946	1.644	1.644	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.076	0.036	9.203	-1.627	-1.627	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.913	-0.953	6.769	33.742	33.742	0.000	0.000	0.000	0.000
185	A	186	ARG	0	0.056	0.008	9.677	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.015	0.005	8.515	-1.519	-1.519	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.002	-0.014	9.836	-0.388	-0.388	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.002	0.003	10.802	-1.308	-1.308	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.059	0.032	13.419	-1.013	-1.013	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.781	0.892	7.201	-29.341	-29.341	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.044	0.015	11.931	-1.040	-1.040	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.007	0.012	14.576	-0.984	-0.984	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.013	-0.015	14.241	-0.810	-0.810	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.054	0.004	12.496	0.336	0.336	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.042	0.006	15.512	-0.197	-0.197	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.988	-0.966	16.502	14.403	14.403	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.050	-0.052	13.049	-0.322	-0.322	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.029	0.013	16.717	0.075	0.075	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.782	-0.865	19.473	13.121	13.121	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.013	-0.006	22.879	-0.516	-0.516	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.012	-0.007	18.890	0.656	0.656	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.003	-0.009	22.687	-0.649	-0.649	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.040	-0.003	23.240	0.458	0.458	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.920	0.943	24.100	-12.187	-12.187	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.043	0.007	24.827	0.543	0.543	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.023	0.030	26.484	-0.450	-0.450	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.931	0.959	27.393	-8.838	-8.838	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.081	0.044	26.696	0.264	0.264	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.025	-0.015	20.483	0.256	0.256	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.030	0.014	23.676	0.427	0.427	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.892	-0.956	25.442	10.439	10.439	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.863	0.947	21.190	-13.749	-13.749	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.020	0.002	19.571	0.281	0.281	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.016	-0.005	22.018	0.124	0.124	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.079	-0.043	24.287	-0.333	-0.333	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.950	-0.969	18.581	15.418	15.418	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.051	-0.018	19.446	0.609	0.609	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.834	0.899	16.793	-15.840	-15.840	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.081	-0.023	18.579	-0.462	-0.462	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.019	0.017	21.457	-0.152	-0.152	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.006	-0.008	23.457	0.648	0.648	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.013	0.011	25.946	-0.469	-0.469	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.868	0.896	27.388	-10.268	-10.268	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.035	-0.001	29.394	-0.389	-0.389	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.044	0.003	30.520	0.291	0.291	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.751	-0.867	32.270	8.754	8.754	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.009	-0.031	34.743	0.047	0.047	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.006	0.013	38.136	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.009	0.025	41.002	0.056	0.056	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.017	-0.030	43.726	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.010	-0.010	47.536	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.016	-0.032	50.695	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.014	-0.020	53.690	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.730	-0.834	57.052	5.297	5.297	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.873	-0.948	59.544	5.072	5.072	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.849	0.924	62.678	-5.014	-5.014	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.018	0.024	60.091	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.001	0.014	61.777	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.067	0.015	61.280	0.090	0.090	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.003	-0.009	61.068	0.062	0.062	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.843	0.889	58.351	-5.320	-5.320	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.037	0.024	57.076	0.116	0.116	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.023	-0.008	56.238	0.100	0.100	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.029	-0.017	55.693	0.082	0.082	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.016	0.002	52.016	0.125	0.125	0.000	0.000	0.000	0.000
246	A	247	CYS	0	-0.052	-0.028	51.545	0.143	0.143	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.752	-0.833	49.503	6.358	6.358	0.000	0.000	0.000	0.000
248	A	258	CYS	0	-0.093	-0.056	35.173	0.072	0.072	0.000	0.000	0.000	0.000
249	A	259	ASN	0	0.031	0.008	37.354	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.004	-0.002	40.863	-0.278	-0.278	0.000	0.000	0.000	0.000
251	A	261	MET	0	-0.018	0.012	42.886	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.846	-0.931	40.942	7.809	7.809	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.000	-0.004	44.857	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	264	LEU	0	-0.029	-0.020	47.918	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	265	LEU	0	-0.016	-0.001	50.400	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	266	VAL	0	-0.010	-0.009	53.649	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	267	ALA	0	0.047	0.029	57.347	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.872	0.906	60.101	-5.270	-5.270	0.000	0.000	0.000	0.000
259	A	269	GLY	0	-0.045	-0.021	62.672	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.026	0.001	61.623	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.034	0.018	61.500	0.015	0.015	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.023	0.004	62.372	0.042	0.042	0.000	0.000	0.000	0.000
263	A	273	ALA	0	-0.034	-0.015	64.856	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	274	VAL	0	0.013	0.004	58.864	0.015	0.015	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.059	0.014	56.928	0.057	0.057	0.000	0.000	0.000	0.000
266	A	276	SER	0	-0.010	0.021	59.860	0.051	0.051	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.046	-0.024	61.381	0.021	0.021	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.043	0.014	55.406	0.044	0.044	0.000	0.000	0.000	0.000
269	A	279	GLY	0	0.038	0.014	56.583	0.098	0.098	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.884	0.938	56.940	-5.072	-5.072	0.000	0.000	0.000	0.000
271	A	281	LEU	0	-0.015	0.010	53.639	0.040	0.040	0.000	0.000	0.000	0.000
272	A	282	TYR	0	0.018	-0.027	51.443	0.056	0.056	0.000	0.000	0.000	0.000
273	A	283	ARG	1	0.868	0.938	52.320	-5.913	-5.913	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.998	-0.975	54.839	5.626	5.626	0.000	0.000	0.000	0.000
275	A	285	LYS	1	0.777	0.867	50.599	-6.126	-6.126	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.035	-0.008	50.039	0.144	0.144	0.000	0.000	0.000	0.000
277	A	287	VAL	0	-0.050	-0.019	47.984	0.125	0.125	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.885	-0.938	47.742	6.623	6.623	0.000	0.000	0.000	0.000
279	A	289	LEU	0	-0.006	-0.010	49.467	0.046	0.046	0.000	0.000	0.000	0.000
280	A	290	ARG	1	0.838	0.922	44.360	-7.090	-7.090	0.000	0.000	0.000	0.000
281	A	291	VAL	0	-0.006	-0.001	51.013	0.028	0.028	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.724	-0.858	53.969	5.745	5.745	0.000	0.000	0.000	0.000
283	A	293	ALA	0	0.020	-0.009	55.383	-0.066	-0.066	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.829	-0.908	58.914	5.194	5.194	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.007	-0.013	56.887	-0.086	-0.086	0.000	0.000	0.000	0.000
286	A	296	ARG	1	0.827	0.912	56.385	-5.629	-5.629	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.012	0.014	59.666	-0.067	-0.067	0.000	0.000	0.000	0.000
288	A	298	VAL	0	-0.036	-0.018	61.793	-0.085	-0.085	0.000	0.000	0.000	0.000
289	A	299	LEU	0	-0.015	-0.018	57.113	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.879	-0.950	61.424	5.182	5.182	0.000	0.000	0.000	0.000
291	A	301	ALA	0	-0.057	-0.017	63.472	-0.078	-0.078	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.069	-0.030	63.613	-0.077	-0.077	0.000	0.000	0.000	0.000
293	A	303	GLY	0	-0.039	-0.017	64.767	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.056	-0.016	58.326	0.044	0.044	0.000	0.000	0.000	0.000
295	A	305	GLY	0	0.033	0.028	58.085	0.009	0.009	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.059	-0.051	54.916	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	307	LEU	0	-0.010	-0.007	54.897	0.065	0.065	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.025	-0.010	50.005	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	309	ASP	-1	-0.872	-0.910	53.077	5.747	5.747	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.043	-0.018	50.122	0.113	0.113	0.000	0.000	0.000	0.000
301	A	311	THR	0	-0.043	-0.028	46.155	-0.110	-0.110	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.958	-0.983	47.233	6.632	6.632	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.850	-0.952	42.827	7.029	7.029	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.785	-0.878	43.480	7.125	7.125	0.000	0.000	0.000	0.000
305	A	315	TRP	0	-0.036	-0.016	45.190	0.002	0.002	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.874	0.934	40.787	-7.324	-7.324	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.087	-0.041	39.268	0.251	0.251	0.000	0.000	0.000	0.000
308	A	318	GLH	0	0.026	0.037	37.029	0.029	0.029	0.000	0.000	0.000	0.000
309	A	319	TYR	0	-0.073	-0.082	34.487	0.130	0.130	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.005	0.009	38.538	0.170	0.170	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.007	0.002	40.172	0.023	0.023	0.000	0.000	0.000	0.000
312	A	322	PRO	0	-0.015	-0.015	42.010	0.058	0.058	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.010	0.007	43.825	-0.180	-0.180	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.001	0.008	45.804	0.065	0.065	0.000	0.000	0.000	0.000
315	A	325	ALA	0	0.010	0.025	47.421	-0.115	-0.115	0.000	0.000	0.000	0.000
316	A	326	ILE	0	-0.031	-0.021	49.227	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.950	0.981	51.840	-6.173	-6.173	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.054	-0.014	54.271	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	329	VAL	0	0.001	-0.006	54.512	0.027	0.027	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.864	-0.946	57.768	5.119	5.119	0.000	0.000	0.000	0.000
321	A	331	GLY	0	0.002	-0.010	58.989	-0.096	-0.096	0.000	0.000	0.000	0.000
322	A	332	ILE	0	0.000	-0.002	56.088	0.081	0.081	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.845	-0.907	55.514	5.606	5.606	0.000	0.000	0.000	0.000
324	A	334	ALA	0	0.045	0.024	54.735	0.086	0.086	0.000	0.000	0.000	0.000
325	A	335	ALA	0	-0.024	-0.006	53.209	0.119	0.119	0.000	0.000	0.000	0.000
326	A	336	ILE	0	0.006	-0.007	50.812	0.144	0.144	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.965	-0.977	49.721	6.036	6.036	0.000	0.000	0.000	0.000
328	A	338	HIS	0	0.004	0.011	47.974	0.032	0.032	0.000	0.000	0.000	0.000
329	A	339	ILE	0	-0.004	-0.011	46.225	0.141	0.141	0.000	0.000	0.000	0.000
330	A	340	ASN	0	-0.010	-0.012	45.239	0.286	0.286	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.922	-0.935	44.316	7.179	7.179	0.000	0.000	0.000	0.000
332	A	342	TYR	0	-0.067	-0.052	43.569	0.118	0.118	0.000	0.000	0.000	0.000
333	A	343	GLY	0	-0.038	0.001	42.403	0.142	0.142	0.000	0.000	0.000	0.000
334	A	344	SER	0	-0.050	-0.007	37.604	0.117	0.117	0.000	0.000	0.000	0.000
335	A	345	HIS	0	-0.001	0.006	38.344	0.392	0.392	0.000	0.000	0.000	0.000
336	A	346	HIS	0	0.025	0.037	37.927	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	347	THR	0	0.002	-0.030	39.994	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.749	-0.846	43.266	7.213	7.213	0.000	0.000	0.000	0.000
339	A	349	ALA	0	-0.023	-0.004	46.731	-0.039	-0.039	0.000	0.000	0.000	0.000
340	A	350	ILE	0	-0.017	0.014	50.192	-0.063	-0.063	0.000	0.000	0.000	0.000
341	A	351	VAL	0	-0.019	-0.011	53.855	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	352	THR	0	-0.016	-0.044	56.743	-0.105	-0.105	0.000	0.000	0.000	0.000
343	A	353	GLU	-1	-0.833	-0.883	59.838	5.305	5.305	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.881	-0.931	62.298	5.017	5.017	0.000	0.000	0.000	0.000
345	A	355	HIS	0	0.047	0.014	60.656	0.113	0.113	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.866	-0.933	60.343	5.209	5.209	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.792	0.864	59.227	-5.101	-5.101	0.000	0.000	0.000	0.000
348	A	358	ALA	0	0.018	0.014	56.886	0.120	0.120	0.000	0.000	0.000	0.000
349	A	359	MET	0	-0.036	-0.024	55.468	0.140	0.140	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.761	0.838	54.912	-5.544	-5.544	0.000	0.000	0.000	0.000
351	A	361	PHE	0	0.029	0.024	50.325	0.086	0.086	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.028	-0.017	50.744	0.124	0.124	0.000	0.000	0.000	0.000
353	A	363	ARG	1	0.884	0.953	49.926	-5.862	-5.862	0.000	0.000	0.000	0.000
354	A	364	GLU	-1	-0.845	-0.919	49.920	5.951	5.951	0.000	0.000	0.000	0.000
355	A	365	VAL	0	0.007	0.019	46.779	0.062	0.062	0.000	0.000	0.000	0.000
356	A	366	ASP	-1	-0.871	-0.929	43.312	7.450	7.450	0.000	0.000	0.000	0.000
357	A	367	SER	0	-0.056	-0.068	42.252	0.203	0.203	0.000	0.000	0.000	0.000
358	A	368	ALA	0	-0.090	-0.044	39.034	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	369	SER	0	-0.043	-0.023	41.140	-0.024	-0.024	0.000	0.000	0.000	0.000
360	A	370	VAL	0	0.019	0.026	43.871	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	371	MET	0	-0.060	-0.021	45.318	-0.091	-0.091	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.035	0.011	50.018	-0.083	-0.083	0.000	0.000	0.000	0.000
363	A	373	ASN	0	-0.105	-0.067	53.813	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.037	0.012	50.733	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	375	SER	0	0.022	0.019	47.648	0.072	0.072	0.000	0.000	0.000	0.000
366	A	376	THR	0	0.087	0.008	44.849	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	377	ARG	1	0.891	0.932	43.552	-6.886	-6.886	0.000	0.000	0.000	0.000
368	A	378	PHE	0	-0.028	-0.004	43.477	0.050	0.050	0.000	0.000	0.000	0.000
369	A	379	ALA	0	-0.012	0.002	41.471	0.040	0.040	0.000	0.000	0.000	0.000
370	A	380	ASP	-1	-0.811	-0.895	39.186	8.491	8.491	0.000	0.000	0.000	0.000
371	A	381	GLY	0	0.028	-0.008	37.786	-0.158	-0.158	0.000	0.000	0.000	0.000
372	A	382	PHE	0	-0.098	-0.055	35.789	-0.072	-0.072	0.000	0.000	0.000	0.000
373	A	383	GLU	-1	-0.918	-0.956	40.711	7.041	7.041	0.000	0.000	0.000	0.000
374	A	384	PHE	0	-0.087	-0.048	41.930	-0.190	-0.190	0.000	0.000	0.000	0.000
375	A	385	GLY	0	-0.030	0.001	43.246	-0.078	-0.078	0.000	0.000	0.000	0.000
376	A	386	LEU	0	-0.062	-0.036	37.922	0.045	0.045	0.000	0.000	0.000	0.000
377	A	387	GLY	0	-0.042	-0.012	38.781	0.137	0.137	0.000	0.000	0.000	0.000
378	A	388	ALA	0	-0.018	-0.032	33.944	0.226	0.226	0.000	0.000	0.000	0.000
379	A	389	GLU	-1	-0.804	-0.905	33.672	8.944	8.944	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.098	-0.036	26.791	0.297	0.297	0.000	0.000	0.000	0.000
381	A	391	GLY	0	0.003	-0.007	29.211	0.497	0.497	0.000	0.000	0.000	0.000
382	A	392	ILE	0	0.042	0.032	31.284	-0.257	-0.257	0.000	0.000	0.000	0.000
383	A	393	SER	0	-0.068	-0.045	32.490	0.338	0.338	0.000	0.000	0.000	0.000
384	A	394	ASN	0	0.031	0.003	34.016	-0.031	-0.031	0.000	0.000	0.000	0.000
385	A	395	ASP	-1	-0.821	-0.864	31.384	9.840	9.840	0.000	0.000	0.000	0.000
386	A	396	LYS	1	0.925	0.941	34.945	-7.984	-7.984	0.000	0.000	0.000	0.000
387	A	397	LEU	0	-0.038	-0.022	33.237	-0.141	-0.141	0.000	0.000	0.000	0.000
388	A	398	HIS	0	-0.068	-0.032	31.530	0.032	0.032	0.000	0.000	0.000	0.000
389	A	399	ALA	0	-0.001	-0.009	33.182	-0.098	-0.098	0.000	0.000	0.000	0.000
390	A	400	ARG	1	0.839	0.952	34.966	-7.726	-7.726	0.000	0.000	0.000	0.000
391	A	401	GLY	0	0.068	0.038	37.294	-0.205	-0.205	0.000	0.000	0.000	0.000
392	A	402	PRO	0	0.013	0.014	36.289	0.361	0.361	0.000	0.000	0.000	0.000
393	A	403	VAL	0	-0.012	0.014	32.280	-0.087	-0.087	0.000	0.000	0.000	0.000
394	A	404	GLY	0	0.084	0.038	33.900	0.171	0.171	0.000	0.000	0.000	0.000
395	A	405	LEU	0	0.018	-0.014	32.308	0.263	0.263	0.000	0.000	0.000	0.000
396	A	406	GLU	-1	-0.921	-0.955	33.194	8.533	8.533	0.000	0.000	0.000	0.000
397	A	407	GLY	0	0.047	0.053	32.991	0.034	0.034	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.028	-0.003	27.583	0.313	0.313	0.000	0.000	0.000	0.000
399	A	409	THR	0	-0.070	-0.044	29.867	0.076	0.076	0.000	0.000	0.000	0.000
400	A	410	SER	0	0.034	0.007	31.485	-0.178	-0.178	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.000	0.011	33.414	-0.138	-0.138	0.000	0.000	0.000	0.000
402	A	412	LYS	1	0.952	0.989	33.705	-9.269	-9.269	0.000	0.000	0.000	0.000
403	A	413	TYR	0	0.012	-0.004	37.040	-0.252	-0.252	0.000	0.000	0.000	0.000
404	A	414	VAL	0	-0.038	-0.020	39.297	0.165	0.165	0.000	0.000	0.000	0.000
405	A	415	VAL	0	0.001	-0.018	41.608	-0.199	-0.199	0.000	0.000	0.000	0.000
406	A	416	LEU	0	0.000	0.009	44.533	0.079	0.079	0.000	0.000	0.000	0.000
407	A	417	GLY	0	-0.011	-0.012	46.987	-0.144	-0.144	0.000	0.000	0.000	0.000
408	A	418	HIS	1	0.793	0.850	48.892	-6.153	-6.153	0.000	0.000	0.000	0.000
409	A	419	GLY	0	0.034	0.027	50.126	-0.092	-0.092	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.805	-0.867	50.956	6.188	6.188	0.000	0.000	0.000	0.000
411	A	421	GLY	0	0.033	0.024	49.781	0.146	0.146	0.000	0.000	0.000	0.000
412	A	422	ARG	1	0.933	0.946	47.591	-6.562	-6.562	0.000	0.000	0.000	0.000
413	A	423	GLN	0	0.013	0.025	48.011	0.133	0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)