FMO DATABASE

FMODB ID: 49G6N

Calculation Name: 2C7Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56WD9

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	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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6320250.874745
FMO2-HF: Nuclear repulsion	6174884.711081
FMO2-HF: Total energy	-145366.163664
FMO2-MP2: Total energy	-145784.04402

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:38:ASP)

Summations of interaction energy for fragment #1(A:38: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.
-99.012	-102.364	3.467	4.755	-4.87	0.018

Interaction energy analysis for fragmet #1(A:38:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.843 / q_NPA : -0.889

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	40	ALA	0	-0.060	-0.045	2.995	-6.979	-13.921	0.362	7.590	-1.010	0.014
4	A	41	ALA	0	-0.021	-0.001	4.940	-0.137	-0.052	-0.001	-0.003	-0.081	0.000
5	A	42	TYR	0	0.010	-0.007	8.402	-2.094	-2.094	0.000	0.000	0.000	0.000
6	A	43	GLN	0	0.037	0.013	6.555	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	44	ARG	1	0.791	0.906	9.600	-18.517	-18.517	0.000	0.000	0.000	0.000
8	A	45	THR	0	0.046	-0.008	10.545	0.724	0.724	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.086	-0.042	13.113	-1.655	-1.655	0.000	0.000	0.000	0.000
10	A	47	LEU	0	0.077	0.034	14.112	0.569	0.569	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.014	-0.022	17.794	-0.345	-0.345	0.000	0.000	0.000	0.000
12	A	49	GLY	0	0.008	0.011	19.805	-0.754	-0.754	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.750	-0.866	21.302	13.147	13.147	0.000	0.000	0.000	0.000
14	A	51	ASP	-1	-0.861	-0.905	24.190	10.465	10.465	0.000	0.000	0.000	0.000
15	A	52	VAL	0	-0.021	0.006	23.679	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	53	VAL	0	0.001	-0.002	24.825	0.371	0.371	0.000	0.000	0.000	0.000
17	A	54	ILE	0	-0.041	-0.013	23.347	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	55	VAL	0	0.022	0.003	27.592	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	56	ALA	0	0.031	0.020	30.367	-0.262	-0.262	0.000	0.000	0.000	0.000
20	A	57	ALA	0	0.008	0.004	26.486	0.271	0.271	0.000	0.000	0.000	0.000
21	A	58	HIS	0	-0.051	-0.012	28.597	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	59	ARG	1	0.776	0.836	27.140	-9.736	-9.736	0.000	0.000	0.000	0.000
23	A	60	THR	0	0.030	0.019	29.972	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.025	0.001	30.977	0.283	0.283	0.000	0.000	0.000	0.000
25	A	62	LEU	0	-0.041	-0.006	26.504	0.039	0.039	0.000	0.000	0.000	0.000
26	A	63	CYS	0	-0.009	0.003	31.099	-0.241	-0.241	0.000	0.000	0.000	0.000
27	A	64	LYS	1	0.854	0.955	28.798	-9.652	-9.652	0.000	0.000	0.000	0.000
28	A	65	SER	0	0.041	-0.020	31.655	-0.165	-0.165	0.000	0.000	0.000	0.000
29	A	66	LYS	1	0.806	0.923	33.562	-8.796	-8.796	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.910	0.937	35.625	-7.636	-7.636	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.068	0.052	36.306	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.048	-0.075	37.343	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	70	PHE	0	0.058	0.010	33.525	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.738	0.857	38.168	-6.915	-6.915	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.740	-0.843	39.675	6.826	6.826	0.000	0.000	0.000	0.000
36	A	73	THR	0	0.000	0.030	39.022	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	74	TYR	0	0.020	0.040	39.118	0.124	0.124	0.000	0.000	0.000	0.000
38	A	75	PRO	0	-0.004	-0.016	34.578	0.096	0.096	0.000	0.000	0.000	0.000
39	A	76	ASP	-1	-0.795	-0.901	35.519	7.760	7.760	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.838	-0.927	37.761	7.234	7.234	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.080	-0.030	33.928	0.040	0.040	0.000	0.000	0.000	0.000
42	A	79	LEU	0	-0.003	-0.014	31.117	0.147	0.147	0.000	0.000	0.000	0.000
43	A	80	ALA	0	0.019	0.026	34.339	0.073	0.073	0.000	0.000	0.000	0.000
44	A	81	PRO	0	-0.017	-0.006	36.679	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	82	VAL	0	-0.019	-0.011	31.004	0.018	0.018	0.000	0.000	0.000	0.000
46	A	83	LEU	0	-0.012	-0.014	31.969	0.134	0.134	0.000	0.000	0.000	0.000
47	A	84	ARG	1	0.883	0.957	34.752	-7.369	-7.369	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.040	0.023	35.314	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.074	-0.035	30.898	0.042	0.042	0.000	0.000	0.000	0.000
50	A	87	ILE	0	0.016	0.033	35.008	0.020	0.020	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.888	-0.968	38.398	7.336	7.336	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.841	0.926	34.804	-8.586	-8.586	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.040	-0.041	35.335	0.075	0.075	0.000	0.000	0.000	0.000
54	A	91	ASN	0	-0.051	-0.023	38.654	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.015	0.019	36.005	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.070	0.047	40.183	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.038	0.003	39.175	0.183	0.183	0.000	0.000	0.000	0.000
58	A	95	SER	0	-0.042	-0.048	38.677	0.162	0.162	0.000	0.000	0.000	0.000
59	A	96	GLU	-1	-0.838	-0.926	38.079	7.769	7.769	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.072	-0.020	33.058	0.267	0.267	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.043	0.017	33.808	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.778	-0.835	28.523	10.544	10.544	0.000	0.000	0.000	0.000
63	A	100	ILE	0	0.018	0.019	30.299	0.103	0.103	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.021	0.014	24.488	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	102	VAL	0	0.010	0.000	26.879	0.201	0.201	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.007	-0.021	23.985	0.125	0.125	0.000	0.000	0.000	0.000
67	A	104	THR	0	-0.075	-0.030	24.784	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	105	VAL	0	-0.051	-0.044	23.192	0.195	0.195	0.000	0.000	0.000	0.000
69	A	106	LEU	0	-0.015	-0.024	26.503	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	107	ALA	0	0.034	0.033	29.613	-0.237	-0.237	0.000	0.000	0.000	0.000
71	A	108	PRO	0	0.009	0.015	30.838	0.351	0.351	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.046	0.007	31.540	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	110	SER	0	0.024	0.005	32.323	0.183	0.183	0.000	0.000	0.000	0.000
74	A	111	GLN	0	-0.007	-0.012	34.879	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.803	0.899	25.250	-10.845	-10.845	0.000	0.000	0.000	0.000
76	A	113	ALA	0	0.052	0.025	32.107	0.034	0.034	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.026	0.008	33.596	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.772	-0.863	34.399	8.413	8.413	0.000	0.000	0.000	0.000
79	A	116	CYS	0	-0.012	-0.010	31.466	0.043	0.043	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.876	0.931	33.708	-8.684	-8.684	0.000	0.000	0.000	0.000
81	A	118	MET	0	-0.003	0.016	36.950	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.021	-0.002	35.561	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.005	-0.008	35.687	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	121	PHE	0	0.025	0.022	37.490	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	122	TYR	0	0.022	0.009	41.022	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.059	-0.028	38.019	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	124	GLY	0	-0.003	0.008	39.980	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	125	PHE	0	-0.047	-0.028	36.183	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.016	0.013	40.307	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	127	GLU	-1	-0.919	-0.978	40.491	7.013	7.013	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.031	-0.015	40.188	0.073	0.073	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.037	0.005	35.582	0.160	0.160	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.015	0.006	33.584	0.012	0.012	0.000	0.000	0.000	0.000
94	A	131	VAL	0	0.011	0.019	32.595	0.299	0.299	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.794	0.854	25.758	-11.001	-11.001	0.000	0.000	0.000	0.000
96	A	133	THR	0	0.040	0.014	27.587	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	134	VAL	0	-0.038	-0.018	21.009	0.173	0.173	0.000	0.000	0.000	0.000
98	A	135	ASN	0	-0.016	0.007	23.400	-0.273	-0.273	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.878	0.913	15.303	-15.778	-15.778	0.000	0.000	0.000	0.000
100	A	137	GLN	0	0.051	0.046	22.101	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	138	CYS	0	-0.017	-0.005	20.558	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.039	-0.018	18.340	0.702	0.702	0.000	0.000	0.000	0.000
103	A	140	SER	0	0.039	0.017	17.435	-0.579	-0.579	0.000	0.000	0.000	0.000
104	A	141	GLY	0	0.032	0.013	19.388	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	142	LEU	0	0.033	0.002	14.835	-0.274	-0.274	0.000	0.000	0.000	0.000
106	A	143	GLN	0	-0.063	-0.039	16.895	0.664	0.664	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.023	0.015	18.604	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.006	0.004	20.449	-0.388	-0.388	0.000	0.000	0.000	0.000
109	A	146	ALA	0	0.029	0.022	17.495	-0.182	-0.182	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.769	-0.860	19.450	14.667	14.667	0.000	0.000	0.000	0.000
111	A	148	VAL	0	0.006	0.021	21.628	-0.253	-0.253	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.019	0.016	21.239	-0.294	-0.294	0.000	0.000	0.000	0.000
113	A	150	ALA	0	-0.032	-0.016	20.354	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	151	ALA	0	0.011	0.005	22.302	-0.187	-0.187	0.000	0.000	0.000	0.000
115	A	152	ILE	0	-0.001	0.013	25.949	-0.275	-0.275	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.765	0.866	22.489	-12.085	-12.085	0.000	0.000	0.000	0.000
117	A	154	ALA	0	-0.023	-0.003	25.126	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	155	GLY	0	-0.004	0.008	26.649	-0.301	-0.301	0.000	0.000	0.000	0.000
119	A	156	PHE	0	-0.056	-0.033	26.357	-0.241	-0.241	0.000	0.000	0.000	0.000
120	A	157	TYR	0	0.001	-0.043	27.922	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.788	-0.884	30.813	9.473	9.473	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.007	-0.010	31.561	0.187	0.187	0.000	0.000	0.000	0.000
123	A	160	GLY	0	0.020	0.018	29.690	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.020	-0.010	29.171	0.074	0.074	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.023	0.026	25.128	0.095	0.095	0.000	0.000	0.000	0.000
126	A	163	ALA	0	-0.017	-0.024	26.057	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	164	GLY	0	0.018	-0.004	25.568	0.433	0.433	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.004	-0.008	26.881	-0.250	-0.250	0.000	0.000	0.000	0.000
129	A	166	GLU	-1	-0.717	-0.843	26.309	10.984	10.984	0.000	0.000	0.000	0.000
130	A	167	SER	0	0.033	-0.020	29.775	-0.224	-0.224	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.035	-0.020	30.741	0.016	0.016	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.008	0.010	34.637	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	170	THR	0	0.007	-0.023	36.982	0.280	0.280	0.000	0.000	0.000	0.000
134	A	171	ASN	0	-0.017	-0.022	39.440	-0.283	-0.283	0.000	0.000	0.000	0.000
135	A	172	PRO	0	-0.013	0.015	41.976	0.035	0.035	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.808	0.894	32.818	-8.639	-8.639	0.000	0.000	0.000	0.000
137	A	186	PHE	0	0.033	-0.009	31.042	0.292	0.292	0.000	0.000	0.000	0.000
138	A	187	ALA	0	0.023	0.007	30.881	0.249	0.249	0.000	0.000	0.000	0.000
139	A	188	GLN	0	-0.018	-0.007	27.744	0.429	0.429	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.051	0.018	26.784	0.419	0.419	0.000	0.000	0.000	0.000
141	A	190	GLN	0	-0.005	-0.006	25.915	0.593	0.593	0.000	0.000	0.000	0.000
142	A	191	ASN	0	-0.005	-0.012	24.597	0.184	0.184	0.000	0.000	0.000	0.000
143	A	193	LEU	0	-0.022	-0.006	21.389	0.651	0.651	0.000	0.000	0.000	0.000
144	A	194	LEU	0	0.001	0.005	22.235	0.299	0.299	0.000	0.000	0.000	0.000
145	A	195	PRO	0	0.030	0.014	20.917	0.255	0.255	0.000	0.000	0.000	0.000
146	A	196	MET	0	-0.010	0.014	16.026	0.919	0.919	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.015	0.020	17.972	0.686	0.686	0.000	0.000	0.000	0.000
148	A	198	VAL	0	0.011	0.003	19.927	0.259	0.259	0.000	0.000	0.000	0.000
149	A	199	THR	0	-0.026	-0.021	15.313	0.103	0.103	0.000	0.000	0.000	0.000
150	A	200	SER	0	-0.015	-0.025	15.265	0.942	0.942	0.000	0.000	0.000	0.000
151	A	201	GLU	-1	-0.796	-0.889	16.338	12.528	12.528	0.000	0.000	0.000	0.000
152	A	202	ASN	0	0.011	-0.003	18.269	-0.497	-0.497	0.000	0.000	0.000	0.000
153	A	203	VAL	0	-0.045	-0.005	11.829	0.315	0.315	0.000	0.000	0.000	0.000
154	A	204	ALA	0	0.014	-0.003	14.964	0.337	0.337	0.000	0.000	0.000	0.000
155	A	205	GLN	0	-0.010	-0.018	16.618	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	206	ARG	1	0.843	0.918	14.265	-20.188	-20.188	0.000	0.000	0.000	0.000
157	A	207	PHE	0	-0.019	-0.019	11.984	0.698	0.698	0.000	0.000	0.000	0.000
158	A	208	GLY	0	0.025	0.029	15.134	0.318	0.318	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.044	-0.003	14.582	-0.529	-0.529	0.000	0.000	0.000	0.000
160	A	210	SER	0	0.054	0.032	17.595	-0.622	-0.622	0.000	0.000	0.000	0.000
161	A	211	ARG	1	0.850	0.905	21.391	-10.247	-10.247	0.000	0.000	0.000	0.000
162	A	212	GLN	0	0.029	0.007	24.049	0.178	0.178	0.000	0.000	0.000	0.000
163	A	213	GLU	-1	-0.770	-0.876	17.818	15.348	15.348	0.000	0.000	0.000	0.000
164	A	214	GLN	0	0.026	0.019	19.507	0.491	0.491	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.809	-0.893	21.502	10.565	10.565	0.000	0.000	0.000	0.000
166	A	216	GLN	0	-0.025	-0.026	23.173	-0.557	-0.557	0.000	0.000	0.000	0.000
167	A	217	ALA	0	0.035	0.019	19.769	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	218	ALA	0	0.027	0.009	21.677	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	219	VAL	0	-0.054	-0.029	24.376	-0.340	-0.340	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.808	-0.881	22.658	11.574	11.574	0.000	0.000	0.000	0.000
171	A	221	SER	0	-0.038	-0.042	22.532	-0.340	-0.340	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.029	0.001	24.207	-0.477	-0.477	0.000	0.000	0.000	0.000
173	A	223	ARG	1	0.849	0.921	25.320	-11.050	-11.050	0.000	0.000	0.000	0.000
174	A	224	LYS	1	0.843	0.922	21.188	-13.080	-13.080	0.000	0.000	0.000	0.000
175	A	225	ALA	0	0.063	0.036	26.979	-0.153	-0.153	0.000	0.000	0.000	0.000
176	A	226	ALA	0	-0.043	-0.016	28.352	-0.309	-0.309	0.000	0.000	0.000	0.000
177	A	227	ALA	0	0.009	0.005	29.866	-0.266	-0.266	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.011	0.009	28.419	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	229	THR	0	-0.045	-0.033	30.572	-0.197	-0.197	0.000	0.000	0.000	0.000
180	A	230	ALA	0	-0.043	-0.019	33.397	-0.225	-0.225	0.000	0.000	0.000	0.000
181	A	231	ALA	0	-0.014	-0.008	32.993	-0.205	-0.205	0.000	0.000	0.000	0.000
182	A	232	GLY	0	-0.044	-0.026	35.126	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	233	LYS	1	0.859	0.916	27.552	-10.444	-10.444	0.000	0.000	0.000	0.000
184	A	234	PHE	0	0.029	-0.006	27.084	0.088	0.088	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.931	0.972	31.646	-7.790	-7.790	0.000	0.000	0.000	0.000
186	A	236	ASP	-1	-0.818	-0.873	31.533	8.946	8.946	0.000	0.000	0.000	0.000
187	A	237	GLU	-1	-0.811	-0.880	27.579	10.584	10.584	0.000	0.000	0.000	0.000
188	A	238	ILE	0	-0.045	-0.024	30.969	0.074	0.074	0.000	0.000	0.000	0.000
189	A	239	ILE	0	-0.020	0.000	33.047	-0.185	-0.185	0.000	0.000	0.000	0.000
190	A	240	PRO	0	-0.014	-0.022	35.766	0.046	0.046	0.000	0.000	0.000	0.000
191	A	241	VAL	0	0.005	0.011	36.255	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.938	0.976	39.299	-6.858	-6.858	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.052	-0.059	40.879	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.811	0.885	43.777	-6.764	-6.764	0.000	0.000	0.000	0.000
195	A	245	LEU	0	-0.033	-0.008	42.254	0.157	0.157	0.000	0.000	0.000	0.000
196	A	246	VAL	0	0.007	0.012	45.487	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	247	ASP	-1	-0.770	-0.865	46.539	6.275	6.275	0.000	0.000	0.000	0.000
198	A	248	PRO	0	-0.036	-0.041	44.977	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	249	LYS	1	0.775	0.882	47.976	-6.045	-6.045	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.058	-0.062	51.200	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	251	GLY	0	0.035	0.024	51.163	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	252	ASP	-1	-0.873	-0.899	52.003	5.610	5.610	0.000	0.000	0.000	0.000
203	A	253	GLU	-1	-0.826	-0.913	48.172	6.470	6.470	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.950	0.985	48.877	-6.145	-6.145	0.000	0.000	0.000	0.000
205	A	255	PRO	0	0.010	-0.007	47.836	0.154	0.154	0.000	0.000	0.000	0.000
206	A	256	ILE	0	-0.034	-0.006	42.763	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	257	THR	0	0.034	0.008	41.777	0.023	0.023	0.000	0.000	0.000	0.000
208	A	258	VAL	0	0.008	0.022	36.989	0.028	0.028	0.000	0.000	0.000	0.000
209	A	259	SER	0	0.012	-0.019	37.481	0.078	0.078	0.000	0.000	0.000	0.000
210	A	260	VAL	0	0.002	-0.001	34.784	0.106	0.106	0.000	0.000	0.000	0.000
211	A	261	ASP	-1	-0.722	-0.822	30.416	9.521	9.521	0.000	0.000	0.000	0.000
212	A	262	ASP	-1	-0.756	-0.845	32.641	8.397	8.397	0.000	0.000	0.000	0.000
213	A	263	GLY	0	-0.008	-0.012	31.159	-0.164	-0.164	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.035	0.020	29.776	0.123	0.123	0.000	0.000	0.000	0.000
215	A	265	ARG	1	0.789	0.876	31.368	-8.808	-8.808	0.000	0.000	0.000	0.000
216	A	266	PRO	0	0.071	0.031	32.521	0.166	0.166	0.000	0.000	0.000	0.000
217	A	267	THR	0	-0.005	0.011	34.078	0.068	0.068	0.000	0.000	0.000	0.000
218	A	268	THR	0	-0.040	-0.024	28.755	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	269	THR	0	0.023	0.007	31.233	0.076	0.076	0.000	0.000	0.000	0.000
220	A	270	LEU	0	0.079	0.031	27.069	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.030	0.027	30.812	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	272	SER	0	-0.055	-0.027	33.440	-0.185	-0.185	0.000	0.000	0.000	0.000
223	A	273	LEU	0	0.040	0.018	27.163	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	274	GLY	0	0.031	0.017	30.786	0.070	0.070	0.000	0.000	0.000	0.000
225	A	275	LYS	1	0.858	0.926	31.717	-7.934	-7.934	0.000	0.000	0.000	0.000
226	A	276	LEU	0	-0.064	-0.010	29.999	-0.177	-0.177	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.990	0.979	31.091	-7.826	-7.826	0.000	0.000	0.000	0.000
228	A	278	PRO	0	0.008	0.010	28.100	0.113	0.113	0.000	0.000	0.000	0.000
229	A	279	VAL	0	-0.046	-0.019	25.993	-0.334	-0.334	0.000	0.000	0.000	0.000
230	A	280	PHE	0	-0.041	-0.003	22.561	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	281	LYS	1	0.881	0.950	22.626	-12.716	-12.716	0.000	0.000	0.000	0.000
232	A	282	LYS	1	0.850	0.893	28.575	-9.822	-9.822	0.000	0.000	0.000	0.000
233	A	283	ASP	-1	-0.812	-0.888	28.839	10.073	10.073	0.000	0.000	0.000	0.000
234	A	284	GLY	0	0.003	0.017	25.135	0.353	0.353	0.000	0.000	0.000	0.000
235	A	285	THR	0	-0.031	-0.038	20.907	-0.433	-0.433	0.000	0.000	0.000	0.000
236	A	286	THR	0	-0.019	-0.030	21.861	0.087	0.087	0.000	0.000	0.000	0.000
237	A	287	THR	0	0.037	0.011	23.982	-0.429	-0.429	0.000	0.000	0.000	0.000
238	A	288	ALA	0	-0.012	-0.001	26.267	0.250	0.250	0.000	0.000	0.000	0.000
239	A	289	GLY	0	-0.001	-0.005	28.034	-0.162	-0.162	0.000	0.000	0.000	0.000
240	A	290	ASN	0	-0.046	-0.022	23.281	0.203	0.203	0.000	0.000	0.000	0.000
241	A	291	SER	0	0.001	-0.022	22.241	0.573	0.573	0.000	0.000	0.000	0.000
242	A	292	SER	0	-0.037	-0.020	21.729	-0.507	-0.507	0.000	0.000	0.000	0.000
243	A	293	GLN	0	-0.020	-0.017	24.235	0.026	0.026	0.000	0.000	0.000	0.000
244	A	294	VAL	0	0.010	0.004	26.706	0.083	0.083	0.000	0.000	0.000	0.000
245	A	295	SER	0	-0.046	-0.032	27.930	-0.366	-0.366	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.785	-0.824	29.130	9.028	9.028	0.000	0.000	0.000	0.000
247	A	297	GLY	0	0.025	-0.007	30.523	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	298	ALA	0	0.012	0.002	29.315	0.192	0.192	0.000	0.000	0.000	0.000
249	A	299	GLY	0	0.002	0.003	27.362	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	300	ALA	0	-0.035	-0.018	28.036	0.094	0.094	0.000	0.000	0.000	0.000
251	A	301	VAL	0	0.031	0.011	24.280	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	302	LEU	0	0.011	0.018	27.658	0.110	0.110	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.028	-0.014	24.124	0.180	0.180	0.000	0.000	0.000	0.000
254	A	304	MET	0	0.035	0.011	28.171	-0.362	-0.362	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.901	0.950	28.878	-9.074	-9.074	0.000	0.000	0.000	0.000
256	A	306	ARG	1	0.820	0.875	26.047	-11.484	-11.484	0.000	0.000	0.000	0.000
257	A	307	SER	0	0.034	0.008	30.846	-0.238	-0.238	0.000	0.000	0.000	0.000
258	A	308	VAL	0	0.015	0.010	33.336	-0.305	-0.305	0.000	0.000	0.000	0.000
259	A	309	ALA	0	0.047	0.011	32.716	-0.215	-0.215	0.000	0.000	0.000	0.000
260	A	310	MET	0	-0.045	-0.015	34.180	-0.270	-0.270	0.000	0.000	0.000	0.000
261	A	311	GLN	0	-0.002	0.000	36.614	-0.132	-0.132	0.000	0.000	0.000	0.000
262	A	312	LYS	1	0.811	0.908	37.680	-8.200	-8.200	0.000	0.000	0.000	0.000
263	A	313	GLY	0	0.000	0.019	39.310	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	314	LEU	0	-0.030	-0.016	35.358	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	315	PRO	0	-0.011	-0.014	34.406	0.214	0.214	0.000	0.000	0.000	0.000
266	A	316	VAL	0	0.020	0.012	28.482	0.154	0.154	0.000	0.000	0.000	0.000
267	A	317	LEU	0	-0.017	-0.001	27.699	0.001	0.001	0.000	0.000	0.000	0.000
268	A	318	GLY	0	0.008	-0.012	25.091	0.234	0.234	0.000	0.000	0.000	0.000
269	A	319	VAL	0	-0.019	0.005	23.086	-0.340	-0.340	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.026	-0.020	17.332	0.582	0.582	0.000	0.000	0.000	0.000
271	A	321	ARG	1	0.860	0.939	17.747	-15.464	-15.464	0.000	0.000	0.000	0.000
272	A	322	THR	0	-0.013	-0.021	13.295	-0.401	-0.401	0.000	0.000	0.000	0.000
273	A	323	PHE	0	-0.005	-0.009	13.931	-0.152	-0.152	0.000	0.000	0.000	0.000
274	A	324	ALA	0	0.003	0.008	9.156	0.415	0.415	0.000	0.000	0.000	0.000
275	A	325	ALA	0	-0.026	-0.011	10.500	-0.634	-0.634	0.000	0.000	0.000	0.000
276	A	326	VAL	0	0.007	0.005	5.477	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	327	GLY	0	0.014	0.018	8.277	-1.952	-1.952	0.000	0.000	0.000	0.000
278	A	328	VAL	0	-0.011	-0.015	6.214	3.510	3.510	0.000	0.000	0.000	0.000
279	A	329	ASP	-1	-0.744	-0.883	7.328	25.639	25.639	0.000	0.000	0.000	0.000
280	A	330	PRO	0	0.001	-0.015	9.201	-1.483	-1.483	0.000	0.000	0.000	0.000
281	A	331	ALA	0	-0.002	0.016	12.463	-1.646	-1.646	0.000	0.000	0.000	0.000
282	A	332	ILE	0	-0.059	-0.029	8.936	-1.264	-1.264	0.000	0.000	0.000	0.000
283	A	333	MET	0	-0.028	0.024	10.716	0.384	0.384	0.000	0.000	0.000	0.000
284	A	334	GLY	0	0.038	0.008	12.587	-0.812	-0.812	0.000	0.000	0.000	0.000
285	A	335	ILE	0	0.014	0.011	6.571	-0.890	-0.890	0.000	0.000	0.000	0.000
286	A	336	GLY	0	0.047	0.009	7.952	1.385	1.385	0.000	0.000	0.000	0.000
287	A	337	PRO	0	0.058	0.005	7.125	2.753	2.753	0.000	0.000	0.000	0.000
288	A	338	ALA	0	0.003	-0.001	5.423	1.800	1.800	0.000	0.000	0.000	0.000
289	A	339	VAL	0	-0.028	-0.005	2.121	0.585	2.125	2.703	-2.223	-2.020	-0.002
290	A	340	ALA	0	-0.012	-0.014	3.481	4.574	4.867	0.001	0.119	-0.413	0.000
291	A	341	ILE	0	0.019	0.014	6.504	-0.812	-0.812	0.000	0.000	0.000	0.000
292	A	342	PRO	0	0.041	0.018	2.927	-3.651	-2.496	0.390	-0.553	-0.992	0.005
293	A	343	ALA	0	-0.032	-0.001	5.193	-2.359	-2.359	0.000	0.000	0.000	0.000
294	A	344	ALA	0	0.018	0.000	6.387	-3.047	-3.047	0.000	0.000	0.000	0.000
295	A	345	VAL	0	0.021	0.015	9.138	-2.185	-2.185	0.000	0.000	0.000	0.000
296	A	346	LYS	1	1.013	1.014	6.434	-40.269	-40.269	0.000	0.000	0.000	0.000
297	A	347	ALA	0	-0.053	-0.031	9.278	-1.935	-1.935	0.000	0.000	0.000	0.000
298	A	348	ALA	0	-0.056	-0.027	11.456	-1.750	-1.750	0.000	0.000	0.000	0.000
299	A	349	GLY	0	-0.048	-0.020	12.946	-1.475	-1.475	0.000	0.000	0.000	0.000
300	A	350	LEU	0	-0.064	-0.021	12.617	-1.060	-1.060	0.000	0.000	0.000	0.000
301	A	351	GLU	-1	-0.873	-0.949	10.289	30.138	30.138	0.000	0.000	0.000	0.000
302	A	352	LEU	0	-0.066	-0.056	6.500	-0.529	-0.529	0.000	0.000	0.000	0.000
303	A	353	ASP	-1	-0.921	-0.966	10.852	19.020	19.020	0.000	0.000	0.000	0.000
304	A	354	ASP	-1	-0.889	-0.925	14.331	17.148	17.148	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.082	-0.036	12.821	-0.858	-0.858	0.000	0.000	0.000	0.000
306	A	356	ASP	-1	-0.805	-0.904	15.912	14.140	14.140	0.000	0.000	0.000	0.000
307	A	357	LEU	0	-0.075	-0.054	17.983	-0.615	-0.615	0.000	0.000	0.000	0.000
308	A	358	PHE	0	0.029	0.009	11.265	0.800	0.800	0.000	0.000	0.000	0.000
309	A	359	GLU	-1	-0.797	-0.881	15.874	12.591	12.591	0.000	0.000	0.000	0.000
310	A	360	ILE	0	0.010	-0.004	11.351	0.738	0.738	0.000	0.000	0.000	0.000
311	A	361	ASN	0	-0.019	-0.014	14.869	-1.168	-1.168	0.000	0.000	0.000	0.000
312	A	362	GLU	-1	-0.733	-0.824	15.888	13.520	13.520	0.000	0.000	0.000	0.000
313	A	363	ALA	0	-0.034	0.008	18.065	-0.613	-0.613	0.000	0.000	0.000	0.000
314	A	364	PHE	0	0.057	0.011	17.957	-0.760	-0.760	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.054	0.036	17.364	0.763	0.763	0.000	0.000	0.000	0.000
316	A	366	SER	0	-0.018	-0.001	17.019	0.610	0.610	0.000	0.000	0.000	0.000
317	A	367	GLN	0	-0.003	-0.017	12.820	0.195	0.195	0.000	0.000	0.000	0.000
318	A	368	PHE	0	0.007	0.008	12.547	1.227	1.227	0.000	0.000	0.000	0.000
319	A	369	VAL	0	0.005	0.004	13.271	0.749	0.749	0.000	0.000	0.000	0.000
320	A	370	TYR	0	0.019	0.012	7.799	1.382	1.382	0.000	0.000	0.000	0.000
321	A	371	CYS	0	-0.084	-0.048	8.578	1.830	1.830	0.000	0.000	0.000	0.000
322	A	372	ARG	1	0.866	0.923	8.972	-14.933	-14.933	0.000	0.000	0.000	0.000
323	A	373	ASN	0	0.007	0.000	11.365	0.253	0.253	0.000	0.000	0.000	0.000
324	A	374	LYS	1	0.862	0.946	3.110	-44.346	-43.923	0.012	-0.156	-0.279	0.001
325	A	375	LEU	0	-0.044	-0.025	3.824	3.426	3.520	0.000	-0.019	-0.075	0.000
326	A	376	GLY	0	0.015	0.019	7.663	-0.462	-0.462	0.000	0.000	0.000	0.000
327	A	377	LEU	0	-0.031	-0.001	9.487	-1.007	-1.007	0.000	0.000	0.000	0.000
328	A	378	ASP	-1	-0.769	-0.885	12.568	13.979	13.979	0.000	0.000	0.000	0.000
329	A	379	PRO	0	-0.015	-0.028	16.369	-0.166	-0.166	0.000	0.000	0.000	0.000
330	A	380	GLU	-1	-0.902	-0.939	18.133	11.750	11.750	0.000	0.000	0.000	0.000
331	A	381	LYS	1	0.886	0.949	17.040	-15.903	-15.903	0.000	0.000	0.000	0.000
332	A	382	ILE	0	-0.008	-0.004	14.091	0.226	0.226	0.000	0.000	0.000	0.000
333	A	383	ASN	0	-0.030	-0.039	17.566	-0.208	-0.208	0.000	0.000	0.000	0.000
334	A	384	VAL	0	0.000	0.006	19.901	-0.610	-0.610	0.000	0.000	0.000	0.000
335	A	385	ASN	0	-0.059	-0.033	22.766	-0.655	-0.655	0.000	0.000	0.000	0.000
336	A	386	GLY	0	0.020	0.012	23.756	-0.394	-0.394	0.000	0.000	0.000	0.000
337	A	387	GLY	0	0.035	0.005	21.416	0.372	0.372	0.000	0.000	0.000	0.000
338	A	388	ALA	0	-0.031	-0.012	21.339	-0.502	-0.502	0.000	0.000	0.000	0.000
339	A	389	MET	0	-0.010	0.002	20.409	-0.470	-0.470	0.000	0.000	0.000	0.000
340	A	390	ALA	0	-0.035	0.000	24.420	-0.483	-0.483	0.000	0.000	0.000	0.000
341	A	391	ILE	0	-0.018	-0.026	24.661	-0.354	-0.354	0.000	0.000	0.000	0.000
342	A	392	GLY	0	-0.001	0.002	26.208	-0.315	-0.315	0.000	0.000	0.000	0.000
343	A	393	HIS	0	0.022	0.004	20.547	0.249	0.249	0.000	0.000	0.000	0.000
344	A	394	PRO	0	0.015	0.028	24.047	-0.163	-0.163	0.000	0.000	0.000	0.000
345	A	395	LEU	0	-0.027	-0.042	22.639	0.111	0.111	0.000	0.000	0.000	0.000
346	A	396	GLY	0	0.020	0.022	22.252	0.528	0.528	0.000	0.000	0.000	0.000
347	A	397	ALA	0	0.038	0.020	23.718	0.137	0.137	0.000	0.000	0.000	0.000
348	A	398	THR	0	-0.063	-0.039	19.957	-0.068	-0.068	0.000	0.000	0.000	0.000
349	A	399	GLY	0	0.040	0.002	19.465	0.243	0.243	0.000	0.000	0.000	0.000
350	A	400	ALA	0	0.009	0.014	20.429	0.145	0.145	0.000	0.000	0.000	0.000
351	A	401	ARG	1	0.808	0.892	21.207	-12.553	-12.553	0.000	0.000	0.000	0.000
352	A	402	CYS	0	-0.060	-0.036	19.127	-0.084	-0.084	0.000	0.000	0.000	0.000
353	A	403	VAL	0	0.015	0.010	20.169	0.018	0.018	0.000	0.000	0.000	0.000
354	A	404	ALA	0	0.011	0.012	21.991	-0.193	-0.193	0.000	0.000	0.000	0.000
355	A	405	THR	0	-0.042	-0.050	23.278	-0.088	-0.088	0.000	0.000	0.000	0.000
356	A	406	LEU	0	-0.020	0.003	18.269	-0.201	-0.201	0.000	0.000	0.000	0.000
357	A	407	LEU	0	0.042	0.020	22.263	-0.140	-0.140	0.000	0.000	0.000	0.000
358	A	408	HIS	0	-0.001	-0.015	24.589	-0.370	-0.370	0.000	0.000	0.000	0.000
359	A	409	GLU	-1	-0.717	-0.820	24.073	10.435	10.435	0.000	0.000	0.000	0.000
360	A	410	MET	0	-0.004	-0.009	21.230	-0.098	-0.098	0.000	0.000	0.000	0.000
361	A	411	LYS	1	0.858	0.937	25.116	-9.473	-9.473	0.000	0.000	0.000	0.000
362	A	412	ARG	1	0.782	0.882	27.630	-10.307	-10.307	0.000	0.000	0.000	0.000
363	A	413	ARG	1	0.874	0.929	23.685	-11.970	-11.970	0.000	0.000	0.000	0.000
364	A	414	GLY	0	0.023	0.031	28.576	-0.028	-0.028	0.000	0.000	0.000	0.000
365	A	415	LYS	1	0.802	0.843	27.972	-9.362	-9.362	0.000	0.000	0.000	0.000
366	A	416	ASP	-1	-0.894	-0.936	26.570	10.790	10.790	0.000	0.000	0.000	0.000
367	A	417	CYS	0	-0.052	0.013	22.763	0.546	0.546	0.000	0.000	0.000	0.000
368	A	418	ARG	1	0.897	0.930	21.708	-13.678	-13.678	0.000	0.000	0.000	0.000
369	A	419	PHE	0	-0.007	-0.023	17.442	0.027	0.027	0.000	0.000	0.000	0.000
370	A	420	GLY	0	0.020	-0.001	17.468	-0.223	-0.223	0.000	0.000	0.000	0.000
371	A	421	VAL	0	-0.019	-0.006	11.516	0.549	0.549	0.000	0.000	0.000	0.000
372	A	422	VAL	0	0.000	0.013	15.014	-0.627	-0.627	0.000	0.000	0.000	0.000
373	A	423	SER	0	-0.040	-0.044	10.513	1.566	1.566	0.000	0.000	0.000	0.000
374	A	424	MET	0	-0.024	-0.005	12.453	-1.407	-1.407	0.000	0.000	0.000	0.000
375	A	425	CYS	0	-0.022	0.006	12.510	1.464	1.464	0.000	0.000	0.000	0.000
376	A	426	ILE	0	-0.058	-0.034	13.681	-1.406	-1.406	0.000	0.000	0.000	0.000
377	A	427	GLY	0	0.072	0.038	15.492	0.009	0.009	0.000	0.000	0.000	0.000
378	A	428	THR	0	0.018	-0.017	14.765	0.807	0.807	0.000	0.000	0.000	0.000
379	A	429	GLY	0	0.063	0.027	13.099	0.969	0.969	0.000	0.000	0.000	0.000
380	A	430	MET	0	-0.024	0.009	10.426	0.527	0.527	0.000	0.000	0.000	0.000
381	A	431	GLY	0	0.046	0.025	9.077	-1.257	-1.257	0.000	0.000	0.000	0.000
382	A	432	ALA	0	-0.068	-0.022	9.997	0.286	0.286	0.000	0.000	0.000	0.000
383	A	433	ALA	0	-0.005	0.011	9.809	-0.225	-0.225	0.000	0.000	0.000	0.000
384	A	434	ALA	0	-0.004	0.005	11.725	0.128	0.128	0.000	0.000	0.000	0.000
385	A	435	VAL	0	0.048	0.032	12.892	-0.156	-0.156	0.000	0.000	0.000	0.000
386	A	436	PHE	0	0.009	-0.022	15.567	-0.666	-0.666	0.000	0.000	0.000	0.000
387	A	437	GLU	-1	-0.736	-0.840	19.079	14.137	14.137	0.000	0.000	0.000	0.000
388	A	438	ARG	1	0.802	0.902	21.568	-10.986	-10.986	0.000	0.000	0.000	0.000
389	A	439	GLY	0	0.032	0.026	24.729	-0.095	-0.095	0.000	0.000	0.000	0.000
390	A	440	ASP	-1	-0.878	-0.905	28.011	9.653	9.653	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASP)