FMO DATABASE

FMODB ID: N236Q

Calculation Name: 1O20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYC9

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	414
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7026771.123181
FMO2-HF: Nuclear repulsion	6866678.80536
FMO2-HF: Total energy	-160092.317821
FMO2-MP2: Total energy	-160567.594

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.
-83.767	-76.41	13.163	-9.267	-11.253	0.111

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 : -0.860 / q_NPA : -0.942

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	LEU	0	0.018	0.006	2.717	-15.369	-11.233	1.255	-2.305	-3.086	0.025
4	A	5	LEU	0	0.025	0.008	1.855	-38.194	-36.179	11.877	-6.429	-7.463	0.082
5	A	6	GLU	-1	-0.904	-0.932	3.593	19.853	21.059	0.031	-0.533	-0.704	0.004
6	A	7	LYS	1	0.776	0.871	5.529	-37.823	-37.823	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.029	0.016	6.522	-5.068	-5.068	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.917	0.966	5.087	-45.093	-45.093	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.884	0.937	7.570	-33.077	-33.077	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.022	0.019	11.099	-2.316	-2.316	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.851	0.928	12.440	-20.328	-20.328	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.954	-0.975	11.994	21.732	21.732	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.007	-0.001	15.573	-1.407	-1.407	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.004	-0.003	17.039	-1.078	-1.078	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.836	-0.898	18.938	13.977	13.977	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.003	0.009	20.933	-0.816	-0.816	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.021	-0.008	20.670	-0.669	-0.669	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.785	0.905	21.970	-14.179	-14.179	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.076	-0.052	24.351	-0.759	-0.759	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.034	0.042	26.431	-0.456	-0.456	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.020	-0.003	28.212	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.026	-0.041	30.533	0.126	0.126	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.912	0.964	32.001	-8.379	-8.379	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.696	-0.836	28.449	10.479	10.479	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.833	0.913	26.542	-11.041	-11.041	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.021	-0.009	28.486	0.401	0.401	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.809	0.915	30.622	-10.317	-10.317	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.040	0.024	25.671	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.004	-0.001	26.659	0.139	0.139	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.852	0.927	28.426	-9.058	-9.058	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.863	0.920	28.695	-10.167	-10.167	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.008	0.005	23.836	0.135	0.135	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.025	-0.020	27.348	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.877	-0.937	30.511	9.466	9.466	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.843	0.928	26.829	-10.865	-10.865	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.046	-0.030	25.504	0.116	0.116	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.876	-0.927	28.801	8.995	8.995	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.856	-0.930	30.517	10.103	10.103	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.746	0.847	26.319	-11.482	-11.482	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.737	0.844	28.604	-8.968	-8.968	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.952	0.968	30.274	-8.927	-8.927	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.805	-0.893	25.812	10.965	10.965	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.016	-0.010	25.178	0.395	0.395	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.035	-0.019	26.669	0.168	0.168	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.808	-0.860	27.280	10.664	10.664	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.001	-0.004	22.930	0.154	0.154	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.031	-0.038	24.680	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.790	0.859	26.407	-10.553	-10.553	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.015	0.001	23.467	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.730	-0.825	21.986	14.514	14.514	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.041	-0.025	24.714	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.856	-0.930	28.350	9.796	9.796	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.981	1.000	20.749	-14.300	-14.300	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.047	-0.031	26.491	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.818	0.873	27.520	-9.761	-9.761	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.921	-0.951	27.805	10.881	10.881	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.733	0.846	23.352	-13.197	-13.197	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.002	0.007	29.127	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.039	-0.009	27.246	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.956	0.972	30.651	-9.637	-9.637	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.686	-0.844	32.580	9.662	9.662	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.035	0.026	33.446	0.021	0.021	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.112	-0.061	28.914	0.121	0.121	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.050	0.036	29.046	0.399	0.399	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.817	-0.898	29.932	9.798	9.798	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.854	0.934	27.916	-10.813	-10.813	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.006	0.017	23.954	0.302	0.302	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.002	0.012	27.048	0.217	0.217	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.013	-0.006	25.901	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.026	-0.005	30.287	-0.306	-0.306	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.784	-0.904	32.887	9.282	9.282	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.886	0.944	34.836	-8.150	-8.150	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.793	0.885	31.044	-9.887	-9.887	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.012	0.010	29.402	0.253	0.253	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.772	-0.886	31.418	8.831	8.831	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.955	-0.972	32.382	9.476	9.476	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.021	-0.010	26.978	0.240	0.240	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.032	0.030	29.980	0.148	0.148	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.986	0.993	32.162	-8.733	-8.733	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.018	0.002	29.822	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.006	-0.012	28.930	0.167	0.167	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.908	-0.949	30.761	8.701	8.701	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.069	-0.046	33.403	-0.274	-0.274	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.029	0.011	28.448	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.040	-0.006	31.692	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.008	-0.008	33.329	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.010	0.019	32.191	-0.207	-0.207	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.825	0.895	34.754	-8.796	-8.796	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.716	-0.836	30.685	10.739	10.739	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.017	0.011	29.809	-0.311	-0.311	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.023	-0.001	27.898	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.001	0.000	31.007	-0.233	-0.233	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.841	-0.880	33.713	8.690	8.690	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.007	-0.008	35.546	0.196	0.196	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.071	-0.029	33.790	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.751	-0.847	38.241	7.948	7.948	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.033	-0.052	40.317	0.141	0.141	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.037	-0.009	40.755	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.014	-0.008	45.327	0.141	0.141	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.790	0.889	45.225	-6.963	-6.963	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.864	-0.948	48.824	6.325	6.325	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.739	-0.844	48.929	6.659	6.659	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.005	0.000	50.432	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.053	-0.004	43.325	0.125	0.125	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.963	0.972	43.051	-7.149	-7.149	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.009	0.002	39.909	0.234	0.234	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.022	0.028	38.879	-0.167	-0.167	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.804	0.893	35.793	-8.284	-8.284	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.012	-0.014	33.584	-0.171	-0.171	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.919	0.956	31.048	-9.160	-9.160	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.052	-0.025	27.031	-0.187	-0.187	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.046	0.025	23.495	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.011	0.003	20.944	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.000	-0.003	19.251	0.266	0.266	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.025	-0.003	14.503	-0.303	-0.303	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.006	-0.001	16.323	0.164	0.164	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.028	0.014	13.614	0.859	0.859	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.023	-0.013	14.293	-1.297	-1.297	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.007	0.000	13.072	1.076	1.076	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.034	0.023	15.770	-1.031	-1.031	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.885	-0.960	17.596	17.005	17.005	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.013	-0.012	19.886	0.395	0.395	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.964	0.992	22.443	-11.596	-11.596	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.069	0.034	22.412	0.376	0.376	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.033	-0.035	23.260	0.390	0.390	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.027	0.017	21.129	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.025	-0.001	18.830	0.138	0.138	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.047	0.027	21.013	0.342	0.342	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.847	-0.905	23.770	11.801	11.801	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.022	-0.031	20.537	0.139	0.139	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.023	0.001	20.028	0.308	0.308	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.019	-0.010	21.437	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.018	0.010	24.732	-0.364	-0.364	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.010	0.023	20.471	-0.267	-0.267	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.032	0.016	20.634	-0.209	-0.209	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.801	0.904	23.508	-10.287	-10.287	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.039	-0.033	25.028	-0.260	-0.260	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.002	-0.006	24.551	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.044	-0.034	20.186	0.506	0.506	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.024	-0.003	16.046	-0.256	-0.256	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.029	-0.009	15.961	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.005	0.008	8.229	0.597	0.597	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.010	-0.002	12.738	-0.435	-0.435	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.935	0.961	10.813	-20.884	-20.884	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.016	0.016	13.022	-1.146	-1.146	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.011	-0.024	15.290	1.005	1.005	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.015	-0.004	16.660	0.083	0.083	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.901	-0.933	17.621	13.704	13.704	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.025	0.026	20.232	-0.510	-0.510	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.009	0.017	14.199	0.105	0.105	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.063	-0.049	18.070	0.713	0.713	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.012	-0.022	20.181	-0.384	-0.384	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.014	-0.022	17.854	-0.824	-0.824	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.882	0.937	13.884	-20.458	-20.458	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.034	0.028	18.154	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.003	0.001	21.563	-0.354	-0.354	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.007	-0.018	15.846	-0.234	-0.234	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.015	-0.006	19.252	0.163	0.163	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.014	0.009	20.185	-0.278	-0.278	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.004	-0.009	20.645	-0.340	-0.340	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.779	0.855	13.983	-19.985	-19.985	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.817	-0.880	20.699	11.927	11.927	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.003	0.012	23.411	-0.422	-0.422	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.038	-0.019	20.210	-0.288	-0.288	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.875	0.934	20.086	-14.562	-14.562	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.865	-0.916	23.584	10.272	10.272	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.127	-0.083	25.585	-0.512	-0.512	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.959	-0.980	25.863	10.704	10.704	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.063	-0.022	22.053	0.323	0.323	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.038	0.017	18.998	0.119	0.119	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.743	-0.852	17.452	16.731	16.731	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.021	0.007	14.410	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.047	-0.051	14.978	1.008	1.008	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.001	0.002	16.146	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.836	-0.895	10.812	25.101	25.101	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.001	-0.006	12.060	-0.397	-0.397	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.037	-0.012	6.586	1.483	1.483	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.873	-0.939	9.717	21.663	21.663	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.027	-0.004	6.277	-6.059	-6.059	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.028	-0.002	9.503	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.835	-0.871	10.035	25.458	25.458	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.962	0.975	10.788	-16.524	-16.524	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.053	-0.055	10.178	0.882	0.882	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.047	0.010	5.677	2.103	2.103	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.013	0.000	8.268	0.965	0.965	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.029	-0.010	11.100	-0.735	-0.735	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.885	-0.944	6.130	37.567	37.567	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.036	-0.007	8.213	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.049	-0.020	8.960	-1.784	-1.784	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.942	0.980	10.504	-26.331	-26.331	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.005	0.012	6.197	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.957	0.969	10.483	-19.802	-19.802	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.950	-0.965	11.338	24.771	24.771	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.064	-0.047	7.942	0.730	0.730	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.004	-0.002	10.643	-1.192	-1.192	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.002	-0.005	13.774	-0.145	-0.145	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.059	-0.031	16.644	-1.053	-1.053	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.011	0.004	13.775	1.173	1.173	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.006	-0.013	16.907	-1.138	-1.138	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.016	0.014	18.392	0.483	0.483	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.869	0.920	19.353	-13.723	-13.723	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.030	0.005	20.981	0.559	0.559	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.019	0.005	23.434	-0.418	-0.418	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.053	-0.024	23.644	0.770	0.770	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.004	0.033	23.705	0.211	0.211	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.054	-0.029	16.730	0.560	0.560	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.005	0.010	19.496	0.839	0.839	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.029	-0.007	21.544	0.369	0.369	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.023	0.017	14.630	0.273	0.273	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.022	0.003	15.682	0.697	0.697	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.882	0.935	17.901	-13.167	-13.167	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.927	-0.960	20.885	13.800	13.800	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.108	-0.059	16.182	0.320	0.320	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.025	-0.002	15.700	1.239	1.239	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.040	-0.027	14.595	-0.617	-0.617	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.048	-0.005	13.222	-0.937	-0.937	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.010	0.001	16.469	-0.515	-0.515	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.043	0.017	18.548	0.694	0.694	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.033	-0.001	20.689	-0.775	-0.775	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.860	-0.953	22.840	12.971	12.971	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.086	-0.045	24.674	-0.440	-0.440	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.048	0.029	26.743	0.217	0.217	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.019	0.002	28.749	-0.125	-0.125	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.006	0.006	31.511	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.004	0.018	34.844	-0.267	-0.267	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.032	0.009	37.612	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.006	-0.024	40.147	-0.241	-0.241	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.015	-0.009	43.867	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.005	-0.009	46.921	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.005	-0.002	50.047	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.742	-0.853	53.388	5.709	5.709	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.810	-0.907	55.833	5.183	5.183	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.026	-0.020	59.161	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.012	0.013	56.101	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.730	-0.838	57.888	5.327	5.327	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.045	0.011	57.523	0.122	0.122	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.876	0.915	57.768	-5.218	-5.218	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.852	0.908	55.676	-5.494	-5.494	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.019	0.011	53.570	0.120	0.120	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.048	0.037	52.493	0.147	0.147	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.016	-0.001	52.035	0.133	0.133	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.025	0.003	48.263	0.158	0.158	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.023	0.014	47.771	0.184	0.184	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.041	0.025	47.364	0.167	0.167	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.049	0.013	45.145	0.273	0.273	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.012	-0.009	43.564	0.182	0.182	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.825	0.949	40.940	-7.643	-7.643	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.008	-0.040	42.827	0.140	0.140	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.003	0.033	42.122	0.211	0.211	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.870	0.901	37.638	-8.062	-8.062	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.092	0.054	38.372	0.197	0.197	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.019	0.023	35.627	0.092	0.092	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.073	-0.038	33.386	0.469	0.469	0.000	0.000	0.000	0.000
254	A	255	CYS	0	0.058	0.030	31.119	-0.228	-0.228	0.000	0.000	0.000	0.000
255	A	256	ASN	0	0.009	0.011	34.219	-0.165	-0.165	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.004	0.019	36.921	-0.286	-0.286	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.019	-0.007	39.415	0.068	0.068	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.787	-0.901	38.246	8.348	8.348	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.759	0.870	40.701	-8.114	-8.114	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.027	-0.013	44.823	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.002	0.007	47.191	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.005	-0.008	50.461	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	264	HIS	0	0.046	0.034	54.168	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.848	-0.944	56.976	5.374	5.374	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.739	0.855	59.643	-5.239	-5.239	0.000	0.000	0.000	0.000
266	A	267	ILE	0	0.009	0.018	57.227	-0.083	-0.083	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.008	0.014	58.589	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.959	0.968	59.716	-5.062	-5.062	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.930	-0.964	62.880	5.090	5.090	0.000	0.000	0.000	0.000
270	A	271	PHE	0	0.012	-0.002	54.238	0.032	0.032	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.000	0.001	55.065	0.072	0.072	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.003	-0.010	57.281	0.084	0.084	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.019	0.024	58.330	0.028	0.028	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.002	-0.002	51.981	0.066	0.066	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.013	0.007	53.731	0.128	0.128	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.955	-0.966	54.417	5.487	5.487	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.807	-0.898	53.616	5.929	5.929	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.009	-0.011	48.582	0.121	0.121	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.849	0.896	50.655	-5.836	-5.836	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.805	0.894	52.602	-5.744	-5.744	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.119	-0.063	48.605	0.050	0.050	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.016	-0.009	48.000	0.168	0.168	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.062	-0.023	46.264	0.143	0.143	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.832	-0.898	46.263	6.959	6.959	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.032	-0.027	47.273	0.116	0.116	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.808	0.879	43.124	-7.475	-7.475	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.008	-0.006	49.443	0.015	0.015	0.000	0.000	0.000	0.000
288	A	289	CYM	-1	-0.859	-0.776	51.603	6.106	6.106	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.771	-0.876	52.782	5.715	5.715	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.949	0.963	56.152	-5.688	-5.688	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.025	-0.113	53.564	-0.091	-0.091	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.813	0.894	54.700	-5.867	-5.867	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.969	-0.986	57.589	5.267	5.267	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.128	-0.056	59.617	-0.133	-0.133	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.016	-0.013	57.419	-0.084	-0.084	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.015	0.003	57.919	0.103	0.103	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.858	-0.898	57.591	5.740	5.740	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.059	-0.013	52.971	0.104	0.104	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.022	0.011	48.694	-0.068	-0.068	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.017	-0.021	51.318	0.036	0.036	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.015	0.011	48.004	0.128	0.128	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.056	-0.037	45.384	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.851	-0.938	44.678	7.273	7.273	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.883	-0.940	40.777	8.066	8.066	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.755	-0.830	40.902	7.590	7.590	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.038	-0.013	42.004	0.118	0.118	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.009	-0.015	37.729	0.042	0.042	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.049	-0.011	37.225	0.351	0.351	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.769	-0.854	33.201	9.696	9.696	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.046	-0.062	36.079	0.143	0.143	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.099	-0.035	32.075	0.186	0.186	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.845	-0.924	36.646	8.150	8.150	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.098	-0.047	39.695	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	315	ILE	0	0.003	0.011	41.288	-0.179	-0.179	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.006	-0.001	43.409	0.122	0.122	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.013	0.026	45.363	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.030	-0.027	46.924	0.039	0.039	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.919	0.928	49.814	-6.514	-6.514	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.026	-0.019	51.420	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.028	-0.012	51.349	0.047	0.047	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.965	0.973	54.712	-5.486	-5.486	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.063	-0.060	55.914	-0.042	-0.042	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.074	0.033	52.287	0.092	0.092	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.845	-0.917	51.990	6.032	6.032	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.812	-0.900	51.690	6.249	6.249	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.023	0.001	50.213	0.133	0.133	0.000	0.000	0.000	0.000
327	A	328	ILE	0	0.004	-0.010	47.360	0.169	0.169	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.855	-0.912	46.681	6.956	6.956	0.000	0.000	0.000	0.000
329	A	330	HIS	0	0.001	0.008	45.467	0.026	0.026	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.017	0.002	42.783	0.169	0.169	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.784	0.874	42.181	-6.736	-6.736	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.833	0.938	41.422	-7.119	-7.119	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.016	-0.042	40.356	0.090	0.090	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.028	-0.013	39.024	0.245	0.245	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.044	-0.055	33.578	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.014	0.006	34.003	0.290	0.290	0.000	0.000	0.000	0.000
337	A	338	HIS	0	0.004	0.013	32.840	-0.119	-0.119	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.001	-0.013	35.678	-0.089	-0.089	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.740	-0.824	39.060	7.987	7.987	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.057	-0.031	42.604	-0.093	-0.093	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.025	0.013	45.991	-0.075	-0.075	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.011	-0.005	49.593	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.042	-0.071	52.430	-0.119	-0.119	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.895	-0.932	55.576	5.663	5.663	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.030	-0.004	57.622	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.042	0.009	56.705	0.119	0.119	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.016	-0.008	56.010	0.103	0.103	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.029	-0.026	55.086	0.077	0.077	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.041	0.024	52.264	0.135	0.135	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.943	0.972	51.003	-5.904	-5.904	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.804	0.900	50.956	-6.141	-6.141	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.044	0.015	46.033	0.112	0.112	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.008	-0.011	46.308	0.152	0.152	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.068	-0.020	45.867	0.105	0.105	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.853	-0.932	46.071	6.568	6.568	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.049	-0.002	42.580	0.135	0.135	0.000	0.000	0.000	0.000
357	A	358	ASP	-1	-0.770	-0.846	37.957	8.759	8.759	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.017	-0.013	37.456	0.141	0.141	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.041	-0.030	34.242	-0.069	-0.069	0.000	0.000	0.000	0.000
360	A	361	ALA	0	-0.046	-0.014	36.277	-0.068	-0.068	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.008	0.010	39.355	-0.023	-0.023	0.000	0.000	0.000	0.000
362	A	363	TYR	0	-0.033	-0.046	39.773	-0.130	-0.130	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.029	0.004	45.661	-0.080	-0.080	0.000	0.000	0.000	0.000
364	A	365	ASN	0	-0.040	-0.029	49.424	0.056	0.056	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.023	0.010	46.576	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.019	-0.001	44.522	0.088	0.088	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.054	0.003	40.580	-0.049	-0.049	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.803	0.892	37.351	-8.057	-8.057	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.050	-0.025	39.584	0.092	0.092	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.011	0.004	35.241	0.005	0.005	0.000	0.000	0.000	0.000
371	A	372	ASP	-1	-0.820	-0.909	34.454	9.353	9.353	0.000	0.000	0.000	0.000
372	A	373	GLY	0	0.042	0.006	33.456	-0.207	-0.207	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.064	-0.018	34.432	-0.176	-0.176	0.000	0.000	0.000	0.000
374	A	375	GLN	0	-0.073	-0.040	36.705	-0.444	-0.444	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.029	-0.011	36.866	-0.192	-0.192	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.014	0.002	39.022	-0.045	-0.045	0.000	0.000	0.000	0.000
377	A	378	PHE	0	-0.030	-0.021	32.521	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	GLY	0	-0.044	-0.007	34.106	0.197	0.197	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.028	-0.033	30.117	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.829	-0.919	29.247	10.398	10.398	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.014	-0.008	22.327	0.195	0.195	0.000	0.000	0.000	0.000
382	A	383	GLY	0	-0.007	-0.013	25.845	0.332	0.332	0.000	0.000	0.000	0.000
383	A	384	ILE	0	0.002	0.022	27.804	-0.075	-0.075	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.042	-0.035	27.679	0.272	0.272	0.000	0.000	0.000	0.000
385	A	386	THR	0	0.053	0.015	28.918	-0.351	-0.351	0.000	0.000	0.000	0.000
386	A	387	GLN	0	-0.011	0.015	24.890	-0.016	-0.016	0.000	0.000	0.000	0.000
387	A	388	ARG	1	0.853	0.896	29.892	-9.198	-9.198	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.028	-0.031	25.609	-0.124	-0.124	0.000	0.000	0.000	0.000
389	A	390	HIS	0	-0.052	-0.005	26.491	0.256	0.256	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.030	0.006	28.058	-0.276	-0.276	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.829	0.912	29.384	-8.845	-8.845	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.053	0.032	31.920	-0.236	-0.236	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.001	0.008	30.826	0.418	0.418	0.000	0.000	0.000	0.000
394	A	395	VAL	0	0.007	0.019	25.156	-0.052	-0.052	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.052	0.021	28.018	0.204	0.204	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.003	-0.005	27.760	0.262	0.262	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.861	0.914	28.377	-8.881	-8.881	0.000	0.000	0.000	0.000
398	A	399	GLU	-1	-0.813	-0.896	28.223	10.407	10.407	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.018	0.016	22.925	0.495	0.495	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.077	-0.050	24.968	0.168	0.168	0.000	0.000	0.000	0.000
401	A	402	THR	0	0.062	0.027	25.494	-0.257	-0.257	0.000	0.000	0.000	0.000
402	A	403	TYR	0	-0.033	-0.030	27.979	-0.425	-0.425	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.960	0.995	29.655	-10.256	-10.256	0.000	0.000	0.000	0.000
404	A	405	PHE	0	0.039	0.004	31.755	-0.252	-0.252	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.041	-0.018	34.602	0.212	0.212	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.008	-0.011	36.688	-0.183	-0.183	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.041	-0.016	39.801	0.087	0.087	0.000	0.000	0.000	0.000
408	A	409	GLY	0	0.038	0.005	42.440	-0.132	-0.132	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.987	-0.991	45.093	6.491	6.491	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.053	-0.027	44.925	-0.123	-0.123	0.000	0.000	0.000	0.000
411	A	412	HIS	0	0.055	0.037	45.582	0.049	0.049	0.000	0.000	0.000	0.000
412	A	413	VAL	0	-0.015	-0.008	45.295	0.187	0.187	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.915	0.958	42.150	-7.514	-7.514	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.937	-0.963	46.562	6.261	6.261	0.000	0.000	0.000	0.000

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