FMO DATABASE

FMODB ID: N1MQQ

Calculation Name: 5DL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DL6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6850447.506064
FMO2-HF: Nuclear repulsion	6692810.938121
FMO2-HF: Total energy	-157636.567943
FMO2-MP2: Total energy	-158101.091886

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:0:GLU)

Summations of interaction energy for fragment #1(A:0:GLU)

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.
-17.06	-9.172	2.936	-4.835	-5.991	0.044

Interaction energy analysis for fragmet #1(A:0:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.978

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	2	SER	0	0.017	-0.008	3.775	-2.596	-0.693	-0.020	-0.889	-0.994	0.002
4	A	3	PHE	0	-0.023	0.003	2.446	-19.152	-15.149	2.905	-3.151	-3.758	0.036
5	A	4	ILE	0	0.080	0.031	3.430	-15.348	-13.902	0.052	-0.650	-0.849	0.005
6	A	5	ASP	-1	-0.908	-0.949	5.785	28.496	28.464	-0.001	-0.006	0.040	0.000
7	A	6	ASN	0	-0.110	-0.089	7.433	-2.989	-2.989	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.049	-0.002	8.307	-3.368	-3.368	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.055	-0.033	9.951	-2.104	-2.104	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.006	-0.019	12.936	0.714	0.714	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.836	-0.898	15.459	16.166	16.166	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.002	-0.004	19.243	0.265	0.265	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.004	0.003	21.908	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.015	0.005	25.301	0.029	0.029	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.763	0.859	28.289	-10.600	-10.600	0.000	0.000	0.000	0.000
16	A	15	ASN	0	0.019	0.034	31.424	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.043	-0.036	34.923	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.017	0.009	36.971	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.045	-0.032	39.849	0.020	0.020	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.757	-0.860	42.005	6.655	6.655	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.837	0.898	44.123	-7.206	-7.206	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.839	-0.910	47.612	6.040	6.040	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.032	-0.031	48.472	0.023	0.023	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.010	0.007	54.222	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.912	-0.966	58.017	5.302	5.302	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.060	-0.027	56.788	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.001	-0.008	59.229	0.018	0.018	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.022	-0.022	55.951	0.046	0.046	0.000	0.000	0.000	0.000
29	A	28	TYR	0	0.014	-0.001	51.645	0.148	0.148	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.010	0.026	51.295	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.009	0.004	49.564	0.083	0.083	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.000	0.016	45.078	0.028	0.028	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.849	0.898	44.887	-6.609	-6.609	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.781	-0.834	39.197	8.252	8.252	0.000	0.000	0.000	0.000
35	A	34	TRP	0	-0.023	-0.027	39.224	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.018	-0.006	35.298	0.106	0.106	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.030	0.027	30.724	-0.315	-0.315	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.006	-0.007	30.119	0.081	0.081	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.031	-0.026	25.266	0.037	0.037	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.017	-0.002	22.572	0.233	0.233	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.010	0.000	17.221	0.080	0.080	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.944	0.973	17.600	-14.398	-14.398	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.015	0.006	12.393	0.168	0.168	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.002	0.001	12.327	0.180	0.180	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.013	0.016	6.668	-1.672	-1.672	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.005	0.002	7.510	-4.036	-4.036	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.090	-0.082	7.546	1.147	1.147	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.068	0.026	3.986	0.072	0.479	0.001	-0.124	-0.285	0.001
49	A	48	GLU	-1	-0.829	-0.884	4.564	48.666	48.827	-0.001	-0.015	-0.145	0.000
50	A	49	GLY	0	0.024	0.004	7.680	0.757	0.757	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.040	-0.028	10.777	-0.519	-0.519	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.026	-0.013	13.022	-1.311	-1.311	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.033	0.044	9.491	1.915	1.915	0.000	0.000	0.000	0.000
54	A	53	PHE	0	-0.018	-0.039	8.232	-3.837	-3.837	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.047	0.012	7.409	5.624	5.624	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.053	-0.035	8.539	-2.693	-2.693	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.722	-0.845	10.014	23.892	23.892	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.009	0.004	12.211	-0.707	-0.707	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.034	-0.002	14.945	-0.356	-0.356	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.015	0.004	18.714	-0.240	-0.240	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.025	-0.022	20.415	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.041	0.020	24.106	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.003	0.013	27.155	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.030	-0.030	28.779	0.020	0.020	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.803	0.884	33.742	-7.911	-7.911	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.092	-0.041	36.104	0.119	0.119	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.913	-0.955	39.658	6.925	6.925	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.034	-0.038	41.547	0.097	0.097	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.837	-0.892	43.608	6.694	6.694	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.024	-0.028	45.601	0.098	0.098	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.965	-0.983	46.644	6.396	6.396	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.044	-0.015	46.769	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.052	0.024	43.805	0.169	0.169	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.069	-0.044	41.602	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.005	-0.011	40.173	0.018	0.018	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.036	-0.040	37.355	0.046	0.046	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.000	-0.020	35.211	0.529	0.529	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.003	0.017	34.667	0.330	0.330	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.006	0.026	33.906	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.931	0.954	36.750	-7.479	-7.479	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.784	-0.850	39.949	7.636	7.636	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.003	-0.002	40.240	-0.202	-0.202	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.832	0.921	42.733	-7.152	-7.152	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.034	-0.068	44.050	-0.174	-0.174	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.026	-0.015	44.145	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.809	-0.871	41.932	7.621	7.621	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.017	-0.001	40.448	0.170	0.170	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.007	-0.004	35.925	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.790	-0.901	37.161	8.142	8.142	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.099	-0.059	32.032	0.209	0.209	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.039	-0.028	30.410	0.033	0.033	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.040	0.009	26.545	0.115	0.115	0.000	0.000	0.000	0.000
93	A	92	GLH	0	-0.034	0.013	24.383	0.278	0.278	0.000	0.000	0.000	0.000
94	A	93	ILE	0	-0.006	-0.020	18.269	0.298	0.298	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.018	0.010	19.753	-0.222	-0.222	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.005	-0.022	13.826	0.893	0.893	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.069	-0.050	15.066	-1.010	-1.010	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.031	0.031	12.664	1.921	1.921	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.789	0.882	10.809	-29.607	-29.607	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.017	0.007	12.146	2.218	2.218	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.851	0.919	13.420	-22.593	-22.593	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.006	0.022	14.071	1.087	1.087	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.045	-0.048	16.698	-0.751	-0.751	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.099	-0.056	17.946	0.684	0.684	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.031	0.002	19.342	-1.080	-1.080	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.802	-0.868	15.972	21.173	21.173	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.011	0.002	17.372	-1.248	-1.248	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.786	0.884	15.833	-17.991	-17.991	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.028	0.001	17.263	-1.136	-1.136	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.018	0.023	17.415	1.068	1.068	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.007	-0.002	19.059	-0.691	-0.691	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.035	-0.005	20.046	0.676	0.676	0.000	0.000	0.000	0.000
113	A	112	MET	0	0.015	-0.005	22.642	-0.529	-0.529	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.009	0.017	24.991	0.086	0.086	0.000	0.000	0.000	0.000
115	A	114	MET	0	0.034	-0.003	27.342	-0.268	-0.268	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.050	-0.013	29.578	-0.195	-0.195	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.012	-0.009	32.069	-0.128	-0.128	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.011	-0.003	34.132	-0.288	-0.288	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.005	0.018	30.754	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.001	-0.008	31.114	0.268	0.268	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.002	0.028	27.868	-0.184	-0.184	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.021	-0.043	29.797	0.024	0.024	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.006	-0.007	29.994	0.172	0.172	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.024	-0.003	31.176	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.900	0.957	33.326	-8.823	-8.823	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.001	0.016	31.177	0.338	0.338	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.011	-0.015	27.461	0.430	0.430	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.007	0.001	25.247	-0.238	-0.238	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.009	0.015	28.028	0.135	0.135	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.039	-0.023	23.862	0.430	0.430	0.000	0.000	0.000	0.000
131	A	130	TYR	0	0.047	0.014	25.766	-0.468	-0.468	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.867	0.918	23.006	-11.776	-11.776	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.005	-0.002	22.963	-0.688	-0.688	0.000	0.000	0.000	0.000
134	A	133	ILE	0	0.015	0.016	21.654	0.843	0.843	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.001	0.002	21.824	-0.528	-0.528	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.011	0.003	21.569	0.644	0.644	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.053	-0.033	21.252	-0.597	-0.597	0.000	0.000	0.000	0.000
138	A	137	SER	0	-0.026	-0.044	22.266	0.427	0.427	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.888	0.934	22.909	-13.310	-13.310	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.749	-0.806	22.181	14.346	14.346	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.043	-0.003	25.454	-0.312	-0.312	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.978	0.966	29.107	-10.519	-10.519	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.873	-0.932	30.991	9.242	9.242	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.051	-0.021	31.086	-0.257	-0.257	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.856	-0.909	27.399	12.373	12.373	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.006	0.001	27.676	-0.414	-0.414	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.029	-0.002	26.571	0.563	0.563	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.007	0.008	26.623	-0.548	-0.548	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.017	-0.003	26.313	0.608	0.608	0.000	0.000	0.000	0.000
150	A	149	TYR	0	0.002	0.014	26.672	-0.564	-0.564	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.022	-0.017	26.221	0.574	0.574	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.708	-0.840	27.485	11.125	11.125	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.782	0.892	27.973	-10.831	-10.831	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.028	0.010	28.597	0.331	0.331	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.062	-0.016	26.189	-0.433	-0.433	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.066	0.017	29.066	0.272	0.272	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.826	0.888	30.166	-8.791	-8.791	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.895	-0.927	31.493	9.102	9.102	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.041	-0.035	31.837	-0.315	-0.315	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.056	0.020	28.101	0.334	0.334	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.043	-0.013	27.898	0.338	0.338	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.027	-0.024	23.486	0.153	0.153	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.824	-0.897	28.880	8.892	8.892	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.812	0.891	31.786	-8.326	-8.326	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.010	0.001	31.141	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.897	0.936	34.924	-8.841	-8.841	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.020	0.025	38.544	0.158	0.158	0.000	0.000	0.000	0.000
168	A	167	SER	0	0.006	-0.005	41.156	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.036	0.016	43.098	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.016	-0.007	45.102	-0.161	-0.161	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.015	-0.010	47.603	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.019	0.020	50.495	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.694	0.808	47.014	-6.804	-6.804	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.044	0.017	46.455	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.941	0.988	47.981	-6.568	-6.568	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.011	0.017	44.718	0.126	0.126	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.014	-0.029	43.176	-0.125	-0.125	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.859	-0.935	38.520	8.462	8.462	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.035	-0.037	35.881	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.833	-0.917	35.438	8.872	8.872	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.044	-0.023	32.826	0.400	0.400	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.012	0.004	31.847	-0.301	-0.301	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.035	0.025	31.317	0.463	0.463	0.000	0.000	0.000	0.000
184	A	183	TYR	0	-0.024	-0.019	27.465	-0.266	-0.266	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.009	-0.015	31.381	0.336	0.336	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.048	0.030	31.650	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.004	0.000	31.219	0.469	0.469	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.129	-0.079	31.471	-0.497	-0.497	0.000	0.000	0.000	0.000
189	A	188	TYR	0	0.078	0.054	32.945	0.148	0.148	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.016	-0.021	34.284	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.019	0.001	36.300	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.040	0.010	39.896	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.059	0.016	38.829	0.025	0.025	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.034	0.006	39.661	0.102	0.102	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.011	-0.005	41.741	0.013	0.013	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.920	0.968	34.659	-9.035	-9.035	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.002	0.007	38.396	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.049	-0.044	35.426	0.352	0.352	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.022	0.014	36.520	-0.285	-0.285	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.011	-0.017	31.444	0.368	0.368	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.008	0.006	35.897	-0.358	-0.358	0.000	0.000	0.000	0.000
202	A	201	MET	0	0.001	0.004	34.737	0.448	0.448	0.000	0.000	0.000	0.000
203	A	202	ASH	0	-0.110	-0.083	36.129	-0.274	-0.274	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.015	-0.014	36.380	0.326	0.326	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.891	-0.935	37.368	8.076	8.076	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.761	-0.869	39.204	7.418	7.418	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.071	-0.035	40.201	-0.147	-0.147	0.000	0.000	0.000	0.000
208	A	207	TYR	0	-0.001	0.000	39.318	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	208	ASN	0	0.045	0.043	40.658	0.234	0.234	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.037	-0.035	39.815	0.009	0.009	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.002	0.005	40.377	0.138	0.138	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.054	-0.003	38.991	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.031	0.013	40.159	0.173	0.173	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.037	-0.001	41.456	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.017	0.005	41.425	0.127	0.127	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.040	-0.013	38.079	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	216	HIS	0	-0.009	-0.010	41.563	0.035	0.035	0.000	0.000	0.000	0.000
218	A	217	GLN	0	0.041	0.006	39.828	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	218	TYR	0	0.009	0.009	43.352	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.895	0.951	42.100	-7.383	-7.383	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.001	0.004	46.534	-0.088	-0.088	0.000	0.000	0.000	0.000
222	A	221	ASN	0	-0.012	-0.003	48.872	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.904	-0.960	45.396	7.091	7.091	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.001	-0.014	45.041	0.146	0.146	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.029	0.010	47.006	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.022	-0.004	42.588	0.036	0.036	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.016	0.003	45.946	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.007	0.017	42.195	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.051	0.029	44.972	-0.168	-0.168	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.028	0.016	39.849	0.271	0.271	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.015	0.015	44.357	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.834	0.911	38.007	-8.149	-8.149	0.000	0.000	0.000	0.000
233	A	232	TYR	0	-0.069	-0.059	44.320	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	233	TYR	0	-0.006	-0.021	39.031	0.174	0.174	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.927	0.967	44.730	-6.706	-6.706	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.031	0.009	44.500	0.223	0.223	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.742	0.841	44.984	-6.705	-6.705	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.766	-0.887	45.842	6.702	6.702	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.865	-0.870	41.660	7.804	7.804	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.012	-0.028	43.874	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.118	-0.085	44.828	-0.302	-0.302	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.017	0.037	46.306	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.884	0.937	41.382	-7.868	-7.868	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.012	-0.001	45.246	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	244	GLY	0	-0.078	-0.040	47.221	-0.125	-0.125	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.001	-0.004	49.467	0.085	0.085	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.012	0.006	45.959	0.039	0.039	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.797	-0.897	49.307	6.147	6.147	0.000	0.000	0.000	0.000
249	A	248	ASN	0	-0.099	-0.047	48.001	0.034	0.034	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.766	-0.844	48.684	6.614	6.614	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.015	0.008	45.220	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	251	TYR	0	-0.009	-0.009	47.685	0.129	0.129	0.000	0.000	0.000	0.000
253	A	252	HIS	0	0.008	0.005	42.557	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.019	0.001	46.441	0.100	0.100	0.000	0.000	0.000	0.000
255	A	254	HIS	0	-0.002	-0.015	43.301	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.038	-0.019	45.750	0.103	0.103	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.829	-0.923	42.405	7.750	7.750	0.000	0.000	0.000	0.000
258	A	257	LEU	0	0.004	0.011	46.534	0.011	0.011	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.949	0.970	40.064	-7.905	-7.905	0.000	0.000	0.000	0.000
260	A	259	HIS	0	-0.009	-0.019	46.556	-0.071	-0.071	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.011	-0.020	47.202	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.029	-0.020	44.929	0.216	0.216	0.000	0.000	0.000	0.000
263	A	262	HIS	0	0.028	0.052	45.455	0.148	0.148	0.000	0.000	0.000	0.000
264	A	263	LYS	1	0.741	0.863	40.700	-7.737	-7.737	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.025	0.007	46.763	-0.102	-0.102	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.022	-0.010	43.958	0.031	0.031	0.000	0.000	0.000	0.000
267	A	266	PHE	0	0.008	0.020	48.166	-0.101	-0.101	0.000	0.000	0.000	0.000
268	A	267	GLY	0	0.010	0.008	48.127	0.150	0.150	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.045	-0.038	48.898	-0.190	-0.190	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.007	0.006	44.387	0.147	0.147	0.000	0.000	0.000	0.000
271	A	270	GLN	0	-0.006	-0.031	50.040	-0.236	-0.236	0.000	0.000	0.000	0.000
272	A	271	HIS	0	0.037	0.027	47.898	0.074	0.074	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.041	-0.032	52.371	-0.276	-0.276	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.076	0.045	52.799	0.130	0.130	0.000	0.000	0.000	0.000
275	A	274	ASP	-1	-0.880	-0.946	54.682	5.563	5.563	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.018	-0.002	50.016	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	276	ALA	0	-0.039	-0.011	48.875	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.030	0.009	41.430	0.037	0.037	0.000	0.000	0.000	0.000
279	A	278	PRO	0	0.017	0.014	42.987	0.038	0.038	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.089	-0.073	39.563	0.176	0.176	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.043	0.011	34.784	-0.142	-0.142	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.042	-0.020	38.084	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.039	0.010	35.696	0.177	0.177	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.033	-0.021	34.736	0.332	0.332	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.734	-0.812	36.127	8.656	8.656	0.000	0.000	0.000	0.000
286	A	285	THR	0	0.030	0.012	37.342	0.132	0.132	0.000	0.000	0.000	0.000
287	A	286	GLY	0	0.010	0.017	35.956	0.150	0.150	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.030	-0.020	36.698	0.016	0.016	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.024	-0.023	39.216	-0.143	-0.143	0.000	0.000	0.000	0.000
290	A	289	ILE	0	-0.018	-0.005	34.394	0.139	0.139	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.803	-0.914	36.219	8.534	8.534	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.080	-0.059	39.035	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	292	TRP	0	-0.059	-0.022	41.189	-0.185	-0.185	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.037	0.010	42.674	0.058	0.058	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.060	0.036	45.211	-0.056	-0.056	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.769	-0.850	44.324	7.075	7.075	0.000	0.000	0.000	0.000
297	A	296	PHE	0	-0.005	0.001	46.230	0.058	0.058	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.024	-0.020	43.766	0.001	0.001	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.025	-0.013	48.465	0.029	0.029	0.000	0.000	0.000	0.000
300	A	299	PRO	0	0.046	0.025	51.675	0.007	0.007	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.779	0.867	53.410	-5.790	-5.790	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.744	-0.849	52.146	6.180	6.180	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.754	0.878	54.006	-5.741	-5.741	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.041	0.016	51.505	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	304	TYR	0	-0.036	0.005	52.399	0.113	0.113	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.023	-0.022	49.072	0.031	0.031	0.000	0.000	0.000	0.000
307	A	306	PHE	0	0.019	0.009	50.831	0.026	0.026	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.836	0.900	41.736	-7.580	-7.580	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.008	0.000	49.025	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.800	-0.903	42.186	7.943	7.943	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.008	-0.009	45.643	-0.139	-0.139	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.779	-0.874	41.168	7.967	7.967	0.000	0.000	0.000	0.000
313	A	312	PHE	0	0.026	-0.006	42.850	-0.217	-0.217	0.000	0.000	0.000	0.000
314	A	313	LYS	1	0.800	0.885	40.064	-7.756	-7.756	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.877	-0.932	42.764	7.150	7.150	0.000	0.000	0.000	0.000
316	A	315	TYR	0	-0.042	-0.006	46.271	-0.104	-0.104	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.007	-0.005	41.812	0.020	0.020	0.000	0.000	0.000	0.000
318	A	317	PRO	0	0.028	0.008	38.882	0.130	0.130	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.007	0.002	37.411	0.069	0.069	0.000	0.000	0.000	0.000
320	A	319	LEU	0	-0.016	0.005	38.248	0.076	0.076	0.000	0.000	0.000	0.000
321	A	320	CYS	0	0.016	-0.003	40.123	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	321	PHE	0	-0.013	0.004	42.055	0.027	0.027	0.000	0.000	0.000	0.000
323	A	322	MET	0	-0.053	-0.005	43.042	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	323	THR	0	0.002	-0.001	45.863	-0.103	-0.103	0.000	0.000	0.000	0.000
325	A	324	ARG	1	0.860	0.916	43.296	-7.208	-7.208	0.000	0.000	0.000	0.000
326	A	325	TYR	0	0.007	0.019	49.596	-0.059	-0.059	0.000	0.000	0.000	0.000
327	A	326	THR	0	0.032	0.014	48.900	0.026	0.026	0.000	0.000	0.000	0.000
328	A	327	THR	0	0.000	0.008	52.015	-0.094	-0.094	0.000	0.000	0.000	0.000
329	A	328	GLY	0	0.010	-0.002	54.402	0.063	0.063	0.000	0.000	0.000	0.000
330	A	329	HIS	0	-0.024	-0.032	55.211	-0.065	-0.065	0.000	0.000	0.000	0.000
331	A	330	ASN	0	0.001	-0.009	57.511	0.040	0.040	0.000	0.000	0.000	0.000
332	A	331	ILE	0	0.015	0.050	54.739	0.051	0.051	0.000	0.000	0.000	0.000
333	A	332	TYR	0	-0.021	-0.021	56.805	-0.162	-0.162	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.039	0.022	56.151	0.106	0.106	0.000	0.000	0.000	0.000
335	A	334	PRO	0	0.025	0.010	58.025	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	335	ASN	0	-0.021	-0.020	55.343	-0.115	-0.115	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.011	0.002	54.431	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.060	0.029	59.003	0.021	0.021	0.000	0.000	0.000	0.000
339	A	338	GLY	0	-0.010	0.005	61.692	-0.087	-0.087	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.016	-0.004	61.208	0.086	0.086	0.000	0.000	0.000	0.000
341	A	340	ASN	0	-0.056	-0.053	61.576	0.000	0.000	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.026	0.040	58.693	-0.054	-0.054	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.909	0.931	57.914	-5.194	-5.194	0.000	0.000	0.000	0.000
344	A	343	GLU	-1	-0.804	-0.881	51.694	6.307	6.307	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.815	0.898	55.050	-5.610	-5.610	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.730	-0.844	47.439	6.966	6.966	0.000	0.000	0.000	0.000
347	A	346	THR	0	-0.010	0.002	51.785	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	347	ASH	0	-0.077	-0.052	46.313	0.029	0.029	0.000	0.000	0.000	0.000
349	A	348	PHE	0	0.042	0.015	47.661	-0.083	-0.083	0.000	0.000	0.000	0.000
350	A	349	ASP	-1	-0.812	-0.888	41.476	8.110	8.110	0.000	0.000	0.000	0.000
351	A	350	LEU	0	-0.011	-0.006	43.495	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	351	GLY	0	0.011	0.005	39.321	0.096	0.096	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.022	-0.005	38.983	-0.037	-0.037	0.000	0.000	0.000	0.000
354	A	353	THR	0	0.008	0.005	32.749	0.243	0.243	0.000	0.000	0.000	0.000
355	A	354	VAL	0	0.044	0.028	33.180	-0.154	-0.154	0.000	0.000	0.000	0.000
356	A	355	GLN	0	-0.015	-0.001	30.612	0.559	0.559	0.000	0.000	0.000	0.000
357	A	356	SER	0	0.003	-0.018	30.560	-0.261	-0.261	0.000	0.000	0.000	0.000
358	A	357	GLY	0	0.032	0.009	31.793	0.039	0.039	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.024	-0.005	29.850	0.420	0.420	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.012	0.010	29.868	0.247	0.247	0.000	0.000	0.000	0.000
361	A	360	LYS	1	0.894	0.951	26.289	-11.971	-11.971	0.000	0.000	0.000	0.000
362	A	361	ASN	0	-0.025	-0.025	24.697	0.095	0.095	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.041	0.038	29.010	0.150	0.150	0.000	0.000	0.000	0.000
364	A	363	GLY	0	-0.022	-0.016	31.978	-0.203	-0.203	0.000	0.000	0.000	0.000
365	A	364	LEU	0	0.002	-0.011	33.991	-0.086	-0.086	0.000	0.000	0.000	0.000
366	A	365	ARG	1	0.791	0.855	36.281	-8.613	-8.613	0.000	0.000	0.000	0.000
367	A	366	ALA	0	0.045	0.047	39.479	0.004	0.004	0.000	0.000	0.000	0.000
368	A	367	ARG	1	0.889	0.950	36.628	-8.459	-8.459	0.000	0.000	0.000	0.000
369	A	368	TYR	0	-0.013	-0.011	43.592	0.005	0.005	0.000	0.000	0.000	0.000
370	A	369	ALA	0	-0.004	-0.015	46.671	0.007	0.007	0.000	0.000	0.000	0.000
371	A	370	ILE	0	-0.017	-0.009	48.452	-0.038	-0.038	0.000	0.000	0.000	0.000
372	A	371	TYR	0	-0.061	-0.027	50.165	-0.087	-0.087	0.000	0.000	0.000	0.000
373	A	372	ASP	-1	-0.757	-0.870	52.259	5.537	5.537	0.000	0.000	0.000	0.000
374	A	373	ASN	0	-0.020	-0.025	53.886	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	374	ASN	0	-0.004	-0.008	57.177	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.019	0.018	53.437	-0.089	-0.089	0.000	0.000	0.000	0.000
377	A	376	LEU	0	0.015	0.008	59.003	-0.037	-0.037	0.000	0.000	0.000	0.000
378	A	377	SER	0	0.051	0.015	57.516	0.100	0.100	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.017	-0.013	56.402	0.063	0.063	0.000	0.000	0.000	0.000
380	A	379	ALA	0	0.004	0.017	53.568	0.070	0.070	0.000	0.000	0.000	0.000
381	A	380	ASN	0	-0.017	-0.018	48.506	0.025	0.025	0.000	0.000	0.000	0.000
382	A	381	ILE	0	-0.021	-0.005	47.504	0.069	0.069	0.000	0.000	0.000	0.000
383	A	382	LYS	1	0.843	0.946	50.231	-6.205	-6.205	0.000	0.000	0.000	0.000
384	A	383	PRO	0	-0.016	-0.009	51.747	0.117	0.117	0.000	0.000	0.000	0.000
385	A	384	VAL	0	0.013	0.012	48.802	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	385	ASN	0	0.010	0.013	50.948	-0.027	-0.027	0.000	0.000	0.000	0.000
387	A	386	GLU	-1	-0.784	-0.866	43.285	7.590	7.590	0.000	0.000	0.000	0.000
388	A	387	THR	0	0.029	0.011	44.939	-0.052	-0.052	0.000	0.000	0.000	0.000
389	A	388	ARG	1	0.750	0.871	38.549	-7.905	-7.905	0.000	0.000	0.000	0.000
390	A	389	ILE	0	0.026	0.015	40.456	-0.032	-0.032	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.017	-0.003	34.860	-0.060	-0.060	0.000	0.000	0.000	0.000
392	A	391	ILE	0	0.005	0.003	34.439	-0.087	-0.087	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.805	-0.864	30.141	10.377	10.377	0.000	0.000	0.000	0.000
394	A	393	TYR	0	0.016	0.015	27.256	-0.132	-0.132	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.023	-0.024	23.323	0.053	0.053	0.000	0.000	0.000	0.000
396	A	395	TRP	0	0.004	0.019	22.421	-0.098	-0.098	0.000	0.000	0.000	0.000
397	A	396	LYS	1	0.833	0.893	17.644	-17.283	-17.283	0.000	0.000	0.000	0.000
398	A	397	PHE	0	0.018	0.007	16.991	-0.267	-0.267	0.000	0.000	0.000	0.000
399	A	398	LYS	1	0.887	0.963	9.787	-29.775	-29.775	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLU)