FMO DATABASE

FMODB ID: Z6JVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6443232.299968
FMO2-HF: Nuclear repulsion	6287889.690517
FMO2-HF: Total energy	-155342.609451
FMO2-MP2: Total energy	-155795.205999

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.
57.337	57.239	7.956	-3.623	-4.235	-0.017

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 : -0.932 / q_NPA : -0.974

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	-0.798	-0.891	3.381	23.830	25.790	0.002	-0.853	-1.109	0.003
4	A	5	GLN	0	-0.019	0.000	1.933	-4.174	-7.006	7.954	-2.511	-2.610	-0.021
5	A	6	TYR	0	-0.003	-0.029	4.006	-7.033	-6.259	0.000	-0.259	-0.516	0.001
6	A	7	MET	0	0.015	0.009	5.943	-6.348	-6.348	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.041	-0.038	7.585	-5.140	-5.140	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.887	-0.923	8.454	25.812	25.812	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.041	0.026	9.733	-3.061	-3.061	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.051	0.019	12.080	-2.372	-2.372	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.889	0.936	11.763	-24.235	-24.235	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.776	0.884	10.834	-27.682	-27.682	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.050	0.037	15.922	-1.388	-1.388	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.777	0.852	17.781	-15.786	-15.786	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.833	0.917	15.108	-19.968	-19.968	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.009	0.006	19.986	-0.857	-0.857	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.015	-0.001	21.780	-1.052	-1.052	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.896	0.946	23.948	-13.395	-13.395	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.021	-0.018	25.371	-0.747	-0.747	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.000	0.018	24.512	-0.442	-0.442	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.029	0.018	27.309	-0.428	-0.428	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.790	0.889	27.996	-11.377	-11.377	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.011	0.019	29.901	-0.322	-0.322	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.034	0.008	31.913	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.042	-0.019	34.372	0.132	0.132	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.041	-0.012	35.750	0.086	0.086	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.018	0.014	32.160	0.068	0.068	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.827	0.904	30.335	-9.647	-9.647	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.052	0.018	31.478	0.390	0.390	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.020	-0.005	33.561	0.025	0.025	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.024	0.013	28.017	0.100	0.100	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.019	0.004	28.803	0.235	0.235	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.775	-0.865	30.589	9.172	9.172	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.015	0.001	29.824	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.002	0.006	25.710	0.207	0.207	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.040	-0.007	28.131	0.083	0.083	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.859	0.901	31.168	-9.758	-9.758	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.012	0.002	26.724	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.007	-0.012	26.920	0.118	0.118	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.850	-0.903	28.856	9.063	9.063	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.743	0.860	28.097	-11.243	-11.243	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.808	-0.902	25.246	12.503	12.503	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.018	0.013	27.239	0.388	0.388	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.018	-0.005	28.758	0.067	0.067	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.027	0.012	24.148	0.121	0.121	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.018	0.017	23.777	0.453	0.453	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.825	0.891	24.501	-9.942	-9.942	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.029	-0.003	25.462	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.020	-0.006	20.518	0.204	0.204	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.016	-0.005	22.232	-0.387	-0.387	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.001	-0.004	23.899	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.768	0.848	19.153	-15.708	-15.708	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.699	-0.806	18.956	16.740	16.740	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.035	-0.022	21.666	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.034	-0.018	25.276	-0.258	-0.258	0.000	0.000	0.000	0.000
56	A	57	ARG	0	-0.125	-0.069	16.839	0.024	0.024	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.001	0.019	20.047	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.824	0.868	21.759	-14.003	-14.003	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.695	-0.814	25.115	10.215	10.215	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.840	0.886	27.871	-10.205	-10.205	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.069	-0.025	30.837	-0.321	-0.321	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.087	-0.051	25.404	0.023	0.023	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.839	-0.924	27.862	11.022	11.022	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.070	-0.028	29.514	0.053	0.053	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.028	0.026	32.064	-0.150	-0.150	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.027	-0.025	22.537	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.053	0.031	27.793	0.189	0.189	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.897	-0.947	28.810	9.807	9.807	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.805	0.894	26.860	-11.320	-11.320	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.025	0.033	22.439	0.169	0.169	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.019	-0.011	25.687	0.277	0.277	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.000	0.002	24.629	-0.372	-0.372	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.041	0.006	28.659	-0.244	-0.244	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.862	-0.926	32.422	9.609	9.609	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.821	0.883	34.853	-8.917	-8.917	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.042	0.047	30.645	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.040	0.009	28.529	0.094	0.094	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.859	0.928	31.266	-8.584	-8.584	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.054	0.006	33.227	-0.138	-0.138	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.003	0.034	25.774	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.011	0.002	30.832	0.089	0.089	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.846	-0.916	32.712	8.525	8.525	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.028	0.017	32.750	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.024	-0.010	27.972	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.717	0.794	31.983	-9.153	-9.153	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.008	0.003	35.580	-0.331	-0.331	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.048	0.024	31.230	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.016	-0.004	34.395	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.098	-0.068	35.571	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.014	0.025	35.138	-0.203	-0.203	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.031	0.008	38.344	0.084	0.084	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.747	-0.845	35.516	9.582	9.582	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.017	0.006	34.302	-0.198	-0.198	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.049	-0.030	32.453	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.000	0.000	35.867	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.893	-0.923	38.191	7.426	7.426	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.023	-0.025	40.567	0.129	0.129	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.024	0.009	43.231	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.018	-0.030	45.673	-0.146	-0.146	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.047	0.034	45.276	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.917	0.973	48.753	-6.517	-6.517	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.048	0.023	51.165	0.066	0.066	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.883	0.941	50.212	-6.173	-6.173	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.026	0.002	53.890	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.002	0.005	51.980	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.034	0.029	54.718	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.025	-0.009	48.216	0.026	0.026	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.027	-0.024	49.523	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.026	-0.024	45.250	0.132	0.132	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.013	0.010	45.278	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.021	-0.009	40.749	0.257	0.257	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.002	-0.007	37.759	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.896	0.960	35.997	-8.541	-8.541	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.048	-0.034	32.579	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.059	0.028	28.628	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.054	-0.005	26.784	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.014	-0.009	24.920	0.023	0.023	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.061	-0.036	18.751	0.257	0.257	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.009	0.016	21.986	-0.179	-0.179	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.019	0.012	18.912	0.810	0.810	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.016	-0.012	18.991	-0.869	-0.869	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.016	0.007	17.581	0.971	0.971	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.003	0.023	18.981	-0.725	-0.725	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.697	-0.823	20.060	12.502	12.502	0.000	0.000	0.000	0.000
125	A	126	SER	-1	-0.737	-0.870	20.846	15.543	15.543	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.747	0.840	22.081	-12.437	-12.437	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.035	0.019	22.322	0.061	0.061	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.042	-0.034	23.416	0.191	0.191	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.023	0.015	23.261	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.043	-0.027	19.508	0.033	0.033	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.012	-0.012	22.086	0.190	0.190	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.836	-0.919	25.227	11.130	11.130	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.034	0.004	23.457	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.014	0.017	22.298	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.011	0.002	24.108	-0.185	-0.185	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.033	0.016	27.770	-0.322	-0.322	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.028	0.013	24.548	-0.228	-0.228	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.017	0.023	25.476	-0.172	-0.172	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.789	0.883	27.144	-9.440	-9.440	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.036	-0.046	29.187	-0.220	-0.220	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.022	-0.004	29.203	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.041	-0.037	24.806	0.218	0.218	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.012	-0.007	20.480	0.074	0.074	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.014	-0.022	20.324	-0.481	-0.481	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.009	0.002	14.232	0.718	0.718	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.008	0.001	16.158	-0.759	-0.759	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.721	0.828	12.202	-21.348	-21.348	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.031	0.003	15.494	-0.868	-0.868	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.027	0.018	16.383	1.186	1.186	0.000	0.000	0.000	0.000
150	A	151	SER	-1	-0.694	-0.836	14.467	22.018	22.018	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.916	-0.942	15.940	15.859	15.859	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.010	0.011	18.521	-0.773	-0.773	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.025	0.019	11.359	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.797	-0.853	15.805	18.027	18.027	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.058	-0.059	17.248	-0.690	-0.690	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.000	-0.009	16.839	-1.175	-1.175	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.003	-0.008	14.101	0.560	0.560	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.028	-0.018	16.349	-0.251	-0.251	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.015	-0.020	19.744	-0.572	-0.572	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.025	0.017	16.710	-0.479	-0.479	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.805	0.905	18.651	-14.078	-14.078	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.037	-0.011	20.008	-0.498	-0.498	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.039	0.003	20.683	-0.609	-0.609	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.024	0.020	20.787	-0.364	-0.364	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.770	-0.875	21.600	12.171	12.171	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.027	0.010	24.836	-0.488	-0.488	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.038	-0.032	21.611	-0.451	-0.451	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.032	-0.013	24.355	-0.304	-0.304	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.832	-0.900	26.124	10.047	10.047	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.037	-0.002	28.877	-0.427	-0.427	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.035	-0.012	28.243	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.042	-0.017	25.720	0.071	0.071	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.020	-0.024	21.594	0.377	0.377	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.036	0.011	18.665	0.381	0.381	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.779	-0.872	15.897	20.002	20.002	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.069	-0.050	18.029	0.126	0.126	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.016	-0.010	19.352	-0.424	-0.424	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.025	-0.006	13.703	1.945	1.945	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.009	0.001	14.286	-0.789	-0.789	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.007	-0.009	9.197	1.400	1.400	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.863	-0.893	8.451	30.563	30.563	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.047	-0.043	6.208	0.742	0.742	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.072	0.040	8.830	-1.574	-1.574	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.874	-0.933	6.474	36.624	36.624	0.000	0.000	0.000	0.000
185	A	186	ARG	0	0.056	0.017	9.511	-1.564	-1.564	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.017	-0.007	8.075	-1.673	-1.673	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.015	-0.007	9.192	-0.790	-0.790	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.001	0.009	10.675	-1.503	-1.503	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.065	0.033	13.634	-1.121	-1.121	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.777	0.862	7.466	-29.089	-29.089	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.013	0.004	12.060	-1.148	-1.148	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.029	0.020	14.760	-1.011	-1.011	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.016	-0.011	14.235	-0.811	-0.811	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.054	0.008	12.203	0.313	0.313	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.047	0.013	15.318	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.974	-0.966	16.438	14.480	14.480	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.039	-0.028	13.191	0.288	0.288	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.014	0.005	16.724	0.147	0.147	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.786	-0.852	19.566	13.247	13.247	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.017	-0.015	22.944	-0.512	-0.512	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.018	-0.008	19.264	0.686	0.686	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.020	0.003	22.906	-0.655	-0.655	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.042	-0.008	22.650	0.399	0.399	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.835	0.903	23.539	-12.185	-12.185	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.044	0.005	24.679	0.397	0.397	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.036	0.029	25.847	-0.367	-0.367	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.907	0.930	26.847	-8.929	-8.929	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.087	0.058	26.651	0.343	0.343	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.073	-0.022	20.171	0.488	0.488	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.012	0.003	23.717	0.401	0.401	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.862	-0.949	25.783	10.642	10.642	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.883	0.946	20.422	-14.246	-14.246	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.035	0.006	19.454	0.209	0.209	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.041	-0.028	22.129	0.102	0.102	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.080	-0.044	24.159	-0.482	-0.482	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.953	-0.970	18.503	15.889	15.889	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.041	-0.014	18.936	0.703	0.703	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.832	0.897	16.833	-15.787	-15.787	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.074	-0.018	18.488	-0.473	-0.473	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.009	0.007	21.341	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.006	0.002	23.051	0.673	0.673	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.016	0.031	25.837	-0.456	-0.456	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.831	0.880	27.357	-10.403	-10.403	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.036	0.008	29.583	-0.455	-0.455	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.037	-0.010	30.650	0.315	0.315	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.738	-0.831	32.393	8.986	8.986	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.053	0.005	34.287	0.081	0.081	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.017	0.032	37.660	0.012	0.012	0.000	0.000	0.000	0.000
229	A	230	CYS	0	0.003	0.031	40.257	0.077	0.077	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.017	-0.025	43.203	-0.168	-0.168	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.022	-0.014	47.050	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.013	-0.026	50.299	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.001	-0.011	53.520	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.714	-0.811	56.800	5.353	5.353	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.834	-0.902	59.414	5.073	5.073	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.829	0.904	62.406	-5.085	-5.085	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.016	0.017	59.732	0.012	0.012	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.012	0.006	61.392	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.059	0.015	60.672	0.102	0.102	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.001	-0.003	60.268	0.064	0.064	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.826	0.902	57.440	-5.358	-5.358	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.011	0.014	56.302	0.115	0.115	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.021	0.005	55.528	0.102	0.102	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.004	-0.005	54.826	0.108	0.108	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.022	-0.011	51.387	0.131	0.131	0.000	0.000	0.000	0.000
246	A	247	CYS	0	-0.012	-0.002	50.676	0.146	0.146	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.814	-0.841	49.072	6.551	6.551	0.000	0.000	0.000	0.000
248	A	258	CYS	0	-0.079	-0.046	33.821	0.063	0.063	0.000	0.000	0.000	0.000
249	A	259	ASN	0	0.036	0.014	36.513	-0.118	-0.118	0.000	0.000	0.000	0.000
250	A	260	THR	0	0.024	0.025	40.140	-0.298	-0.298	0.000	0.000	0.000	0.000
251	A	261	MET	0	-0.021	0.006	42.516	0.002	0.002	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.825	-0.909	40.969	7.852	7.852	0.000	0.000	0.000	0.000
253	A	263	THR	0	-0.049	-0.035	44.279	-0.073	-0.073	0.000	0.000	0.000	0.000
254	A	264	LEU	0	-0.015	-0.006	47.552	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.011	0.016	50.348	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	266	VAL	0	-0.026	-0.024	53.387	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	267	ALA	0	0.057	0.031	57.132	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.818	0.869	60.110	-5.333	-5.333	0.000	0.000	0.000	0.000
259	A	269	GLY	0	-0.036	-0.014	62.594	-0.063	-0.063	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.037	-0.015	61.447	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.036	0.023	60.907	0.002	0.002	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.031	0.003	61.905	0.039	0.039	0.000	0.000	0.000	0.000
263	A	273	ALA	0	-0.034	-0.018	64.282	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	VAL	0	-0.003	0.003	58.255	0.019	0.019	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.058	0.011	56.453	0.061	0.061	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.041	0.038	59.577	0.040	0.040	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.066	-0.032	60.840	0.017	0.017	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.030	0.016	54.766	0.038	0.038	0.000	0.000	0.000	0.000
269	A	279	GLY	0	0.052	0.024	55.941	0.102	0.102	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.853	0.920	56.412	-5.112	-5.112	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.014	0.024	53.488	0.050	0.050	0.000	0.000	0.000	0.000
272	A	282	TYR	0	0.010	-0.037	51.112	0.063	0.063	0.000	0.000	0.000	0.000
273	A	283	ARG	1	0.808	0.896	51.641	-6.002	-6.002	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.993	-0.983	54.132	5.722	5.722	0.000	0.000	0.000	0.000
275	A	285	LYS	1	0.770	0.865	49.917	-6.167	-6.167	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.005	0.001	49.453	0.158	0.158	0.000	0.000	0.000	0.000
277	A	287	VAL	0	-0.021	-0.005	47.516	0.053	0.053	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.842	-0.901	46.663	6.796	6.796	0.000	0.000	0.000	0.000
279	A	289	LEU	0	-0.012	-0.010	48.814	0.072	0.072	0.000	0.000	0.000	0.000
280	A	290	ARG	1	0.784	0.871	44.152	-7.214	-7.214	0.000	0.000	0.000	0.000
281	A	291	VAL	0	-0.014	-0.008	50.592	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.713	-0.842	53.634	5.799	5.799	0.000	0.000	0.000	0.000
283	A	293	ALA	0	0.023	-0.007	55.074	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.842	-0.899	58.613	5.227	5.227	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.001	-0.016	56.338	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	296	ARG	1	0.751	0.847	56.076	-5.686	-5.686	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.030	0.020	59.023	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	298	VAL	0	-0.046	-0.030	61.223	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	299	LEU	0	-0.011	-0.005	56.510	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.837	-0.906	60.628	5.298	5.298	0.000	0.000	0.000	0.000
291	A	301	ALA	0	-0.058	-0.021	62.924	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.064	-0.020	62.888	-0.082	-0.082	0.000	0.000	0.000	0.000
293	A	303	GLY	0	-0.042	-0.024	64.098	0.011	0.011	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.063	-0.019	57.576	0.046	0.046	0.000	0.000	0.000	0.000
295	A	305	GLY	0	0.050	0.031	57.607	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.051	-0.031	54.158	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	307	LEU	0	0.006	-0.001	54.290	0.063	0.063	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.014	-0.002	49.457	-0.076	-0.076	0.000	0.000	0.000	0.000
299	A	309	ASP	-1	-0.849	-0.903	52.408	5.822	5.822	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.023	-0.008	49.721	0.102	0.102	0.000	0.000	0.000	0.000
301	A	311	THR	0	-0.057	-0.045	45.808	-0.113	-0.113	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.848	-0.919	46.699	6.750	6.750	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.807	-0.918	42.270	7.147	7.147	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.764	-0.836	43.034	7.186	7.186	0.000	0.000	0.000	0.000
305	A	315	TRP	0	-0.027	-0.021	44.500	0.048	0.048	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.811	0.888	40.784	-7.269	-7.269	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.107	-0.072	38.847	0.254	0.254	0.000	0.000	0.000	0.000
308	A	318	GLH	0	-0.016	-0.031	36.277	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	319	TYR	0	-0.084	-0.067	33.701	0.253	0.253	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.016	0.002	38.067	0.159	0.159	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.010	0.008	39.740	0.033	0.033	0.000	0.000	0.000	0.000
312	A	322	PRO	0	-0.010	-0.010	41.600	0.033	0.033	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.004	0.008	43.099	-0.202	-0.202	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.013	-0.007	45.513	0.047	0.047	0.000	0.000	0.000	0.000
315	A	325	ALA	0	0.019	0.033	46.996	-0.140	-0.140	0.000	0.000	0.000	0.000
316	A	326	ILE	0	-0.039	-0.027	48.821	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.858	0.941	50.162	-6.419	-6.419	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.069	-0.034	53.887	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	329	VAL	0	0.026	0.011	54.488	0.043	0.043	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.865	-0.935	57.717	5.190	5.190	0.000	0.000	0.000	0.000
321	A	331	GLY	0	-0.006	-0.006	59.155	-0.106	-0.106	0.000	0.000	0.000	0.000
322	A	332	ILE	0	-0.010	-0.002	56.039	0.078	0.078	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.830	-0.888	55.426	5.654	5.654	0.000	0.000	0.000	0.000
324	A	334	ALA	0	0.078	0.040	54.423	0.103	0.103	0.000	0.000	0.000	0.000
325	A	335	ALA	0	-0.024	-0.007	53.156	0.117	0.117	0.000	0.000	0.000	0.000
326	A	336	ILE	0	-0.011	-0.009	50.628	0.145	0.145	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.965	-0.981	49.633	6.074	6.074	0.000	0.000	0.000	0.000
328	A	338	HIS	0	0.014	0.015	47.614	0.030	0.030	0.000	0.000	0.000	0.000
329	A	339	ILE	0	-0.008	-0.015	46.128	0.142	0.142	0.000	0.000	0.000	0.000
330	A	340	ASN	0	-0.018	-0.018	45.102	0.299	0.299	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.857	-0.887	44.104	7.297	7.297	0.000	0.000	0.000	0.000
332	A	342	TYR	0	-0.131	-0.099	43.543	0.094	0.094	0.000	0.000	0.000	0.000
333	A	343	GLY	0	-0.006	0.013	42.699	0.119	0.119	0.000	0.000	0.000	0.000
334	A	344	SER	0	-0.069	-0.026	37.487	0.069	0.069	0.000	0.000	0.000	0.000
335	A	345	HIS	0	-0.019	-0.011	38.118	0.421	0.421	0.000	0.000	0.000	0.000
336	A	346	HIS	0	0.027	0.043	37.482	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	347	THR	0	-0.001	-0.040	39.546	-0.105	-0.105	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.758	-0.845	42.778	7.312	7.312	0.000	0.000	0.000	0.000
339	A	349	ALA	0	-0.024	-0.013	46.333	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	350	ILE	0	-0.009	0.015	49.795	-0.062	-0.062	0.000	0.000	0.000	0.000
341	A	351	VAL	0	-0.024	-0.014	53.606	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	352	THR	0	-0.007	-0.047	56.390	-0.100	-0.100	0.000	0.000	0.000	0.000
343	A	353	GLU	-1	-0.816	-0.891	59.673	5.353	5.353	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.873	-0.922	62.021	5.081	5.081	0.000	0.000	0.000	0.000
345	A	355	HIS	0	0.040	0.014	60.826	0.112	0.112	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.860	-0.936	60.070	5.240	5.240	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.762	0.844	59.179	-5.164	-5.164	0.000	0.000	0.000	0.000
348	A	358	ALA	0	0.021	0.009	56.505	0.120	0.120	0.000	0.000	0.000	0.000
349	A	359	MET	0	-0.035	-0.023	55.320	0.140	0.140	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.717	0.804	55.039	-5.569	-5.569	0.000	0.000	0.000	0.000
351	A	361	PHE	0	0.027	0.009	50.018	0.096	0.096	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.022	-0.022	50.714	0.130	0.130	0.000	0.000	0.000	0.000
353	A	363	ARG	1	0.887	0.959	50.098	-5.823	-5.823	0.000	0.000	0.000	0.000
354	A	364	GLU	-1	-0.845	-0.895	50.192	5.934	5.934	0.000	0.000	0.000	0.000
355	A	365	VAL	0	0.025	0.032	46.465	0.047	0.047	0.000	0.000	0.000	0.000
356	A	366	ASP	-1	-0.816	-0.887	42.935	7.574	7.574	0.000	0.000	0.000	0.000
357	A	367	SER	0	-0.021	-0.043	42.087	0.233	0.233	0.000	0.000	0.000	0.000
358	A	368	ALA	0	-0.071	-0.038	38.893	-0.084	-0.084	0.000	0.000	0.000	0.000
359	A	369	SER	0	-0.048	-0.030	40.901	0.020	0.020	0.000	0.000	0.000	0.000
360	A	370	VAL	0	0.009	0.020	43.510	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	371	MET	0	-0.050	-0.010	44.805	-0.081	-0.081	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.045	0.007	49.697	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	373	ASN	0	-0.092	-0.062	53.453	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.036	0.022	50.167	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	375	SER	0	0.007	-0.001	48.095	0.080	0.080	0.000	0.000	0.000	0.000
366	A	376	THR	0	0.041	-0.015	44.102	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	377	ARG	1	0.884	0.918	42.757	-6.962	-6.962	0.000	0.000	0.000	0.000
368	A	378	PHE	0	-0.033	-0.007	42.830	0.051	0.051	0.000	0.000	0.000	0.000
369	A	379	ALA	0	-0.025	0.002	40.645	0.036	0.036	0.000	0.000	0.000	0.000
370	A	380	ASP	-1	-0.791	-0.887	38.278	8.600	8.600	0.000	0.000	0.000	0.000
371	A	381	GLY	0	0.019	0.000	37.166	-0.175	-0.175	0.000	0.000	0.000	0.000
372	A	382	PHE	0	-0.125	-0.067	34.930	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	383	GLU	-1	-0.896	-0.948	40.294	7.029	7.029	0.000	0.000	0.000	0.000
374	A	384	PHE	0	-0.067	-0.039	41.043	-0.171	-0.171	0.000	0.000	0.000	0.000
375	A	385	GLY	0	-0.024	-0.004	42.964	-0.053	-0.053	0.000	0.000	0.000	0.000
376	A	386	LEU	0	-0.049	-0.024	37.945	0.031	0.031	0.000	0.000	0.000	0.000
377	A	387	GLY	0	-0.029	-0.010	38.360	0.163	0.163	0.000	0.000	0.000	0.000
378	A	388	ALA	0	-0.007	-0.022	33.576	0.199	0.199	0.000	0.000	0.000	0.000
379	A	389	GLU	-1	-0.816	-0.915	32.876	9.167	9.167	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.053	-0.016	26.021	0.319	0.319	0.000	0.000	0.000	0.000
381	A	391	GLY	0	-0.001	0.004	28.593	0.499	0.499	0.000	0.000	0.000	0.000
382	A	392	ILE	0	0.053	0.034	30.870	-0.246	-0.246	0.000	0.000	0.000	0.000
383	A	393	SER	0	-0.073	-0.045	32.215	0.364	0.364	0.000	0.000	0.000	0.000
384	A	394	ASN	0	0.040	-0.001	33.965	-0.026	-0.026	0.000	0.000	0.000	0.000
385	A	395	ASP	-1	-0.829	-0.878	31.403	9.986	9.986	0.000	0.000	0.000	0.000
386	A	396	LYS	1	0.866	0.901	34.710	-8.020	-8.020	0.000	0.000	0.000	0.000
387	A	397	LEU	0	-0.033	-0.018	33.446	-0.191	-0.191	0.000	0.000	0.000	0.000
388	A	398	HIS	0	-0.066	-0.023	31.473	0.088	0.088	0.000	0.000	0.000	0.000
389	A	399	ALA	0	-0.003	-0.012	33.385	-0.121	-0.121	0.000	0.000	0.000	0.000
390	A	400	ARG	1	0.773	0.907	34.850	-7.850	-7.850	0.000	0.000	0.000	0.000
391	A	401	GLY	0	0.096	0.064	37.406	-0.193	-0.193	0.000	0.000	0.000	0.000
392	A	402	PRO	0	0.004	0.002	36.023	0.356	0.356	0.000	0.000	0.000	0.000
393	A	403	VAL	0	-0.020	0.007	31.898	-0.095	-0.095	0.000	0.000	0.000	0.000
394	A	404	GLY	0	0.075	0.040	33.154	0.257	0.257	0.000	0.000	0.000	0.000
395	A	405	LEU	0	-0.011	-0.023	31.637	0.204	0.204	0.000	0.000	0.000	0.000
396	A	406	GLU	-1	-0.855	-0.922	32.695	8.573	8.573	0.000	0.000	0.000	0.000
397	A	407	GLY	0	0.056	0.049	32.695	0.036	0.036	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.013	0.001	26.913	0.290	0.290	0.000	0.000	0.000	0.000
399	A	409	THR	0	-0.080	-0.047	29.511	0.120	0.120	0.000	0.000	0.000	0.000
400	A	410	SER	0	0.038	0.008	31.616	-0.145	-0.145	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.005	0.013	33.588	-0.147	-0.147	0.000	0.000	0.000	0.000
402	A	412	LYS	1	0.925	0.981	34.628	-8.982	-8.982	0.000	0.000	0.000	0.000
403	A	413	TYR	0	0.020	-0.006	37.143	-0.250	-0.250	0.000	0.000	0.000	0.000
404	A	414	VAL	0	-0.032	-0.012	39.497	0.173	0.173	0.000	0.000	0.000	0.000
405	A	415	VAL	0	-0.001	-0.022	41.960	-0.190	-0.190	0.000	0.000	0.000	0.000
406	A	416	LEU	0	0.017	0.024	44.971	0.056	0.056	0.000	0.000	0.000	0.000
407	A	417	GLY	0	-0.016	-0.014	47.167	-0.162	-0.162	0.000	0.000	0.000	0.000
408	A	418	HIS	1	0.781	0.857	49.069	-6.158	-6.158	0.000	0.000	0.000	0.000
409	A	419	GLY	0	0.023	0.018	50.974	-0.072	-0.072	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.786	-0.865	50.849	6.185	6.185	0.000	0.000	0.000	0.000
411	A	421	GLY	0	0.029	0.015	49.893	0.140	0.140	0.000	0.000	0.000	0.000
412	A	422	ARG	1	0.913	0.948	47.212	-6.570	-6.570	0.000	0.000	0.000	0.000
413	A	423	GLN	0	0.033	0.031	47.711	0.140	0.140	0.000	0.000	0.000	0.000

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