FMO DATABASE

FMODB ID: 82ZMY

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6847015.277302
FMO2-HF: Nuclear repulsion	6689381.910995
FMO2-HF: Total energy	-157633.366307
FMO2-MP2: Total energy	-158098.040036

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.
-9.174	-2.134	2.163	-3.963	-5.24	0.043

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 : -0.982 / q_NPA : -1.018

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	0.005	0.013	3.812	-1.995	-0.612	-0.021	-0.563	-0.798	0.001
4	A	3	PHE	0	-0.033	-0.001	2.585	-12.193	-8.894	0.924	-1.953	-2.271	0.024
5	A	4	ILE	0	0.050	0.010	2.566	-14.456	-12.289	1.263	-1.409	-2.021	0.018
6	A	5	ASP	-1	-0.921	-0.969	5.295	31.728	31.699	-0.001	-0.006	0.036	0.000
7	A	6	ASN	0	-0.087	-0.067	7.784	-2.939	-2.939	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.063	0.001	7.957	-3.096	-3.096	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.047	-0.022	9.770	-2.093	-2.093	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.011	-0.014	12.639	0.813	0.813	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.912	-0.954	15.263	15.151	15.151	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.006	-0.005	19.098	0.292	0.292	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.020	-0.004	21.869	-0.287	-0.287	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.035	-0.007	25.296	0.021	0.021	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.807	0.881	28.305	-10.601	-10.601	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.003	0.026	31.511	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.053	-0.034	35.018	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.064	0.042	37.155	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.052	-0.039	40.331	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.887	-0.948	42.311	6.652	6.652	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.844	0.897	44.371	-7.267	-7.267	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.827	-0.905	47.984	6.043	6.043	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.052	-0.042	48.919	0.030	0.030	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.016	0.014	54.568	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.915	-0.966	58.361	5.336	5.336	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.066	-0.028	57.511	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.009	-0.004	59.507	0.060	0.060	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.019	-0.024	56.131	0.054	0.054	0.000	0.000	0.000	0.000
29	A	28	TYR	0	0.008	-0.004	51.882	0.163	0.163	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.010	0.031	51.519	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.027	0.012	49.795	0.079	0.079	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.005	0.011	45.303	0.032	0.032	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.949	0.958	45.159	-6.659	-6.659	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.797	-0.822	40.287	8.231	8.231	0.000	0.000	0.000	0.000
35	A	34	TRP	0	-0.013	-0.020	39.448	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.026	0.012	35.671	0.106	0.106	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.083	0.042	31.985	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.006	-0.011	30.422	0.080	0.080	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.021	-0.018	25.346	0.026	0.026	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.021	-0.004	22.917	0.215	0.215	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.010	0.003	17.398	0.087	0.087	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.947	0.969	17.911	-14.353	-14.353	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.018	0.010	12.522	0.180	0.180	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.011	-0.003	12.661	0.263	0.263	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.016	0.028	6.964	-1.501	-1.501	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.016	-0.007	7.620	-3.908	-3.908	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.083	-0.059	8.120	1.385	1.385	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.065	0.020	4.273	0.261	0.397	-0.001	-0.021	-0.115	0.000
49	A	48	GLU	-1	-0.867	-0.925	4.571	41.891	41.975	-0.001	-0.011	-0.071	0.000
50	A	49	GLY	0	0.027	0.005	7.731	0.820	0.820	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.033	-0.024	10.676	-0.447	-0.447	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.035	-0.014	12.945	-1.193	-1.193	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.030	0.042	9.980	1.650	1.650	0.000	0.000	0.000	0.000
54	A	53	PHE	0	-0.025	-0.039	8.101	-3.158	-3.158	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.032	0.008	7.841	4.589	4.589	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.045	-0.041	8.406	-2.240	-2.240	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.751	-0.869	10.161	23.349	23.349	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.002	-0.001	12.491	-0.643	-0.643	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.030	-0.006	15.178	-0.399	-0.399	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.018	0.007	18.979	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.021	-0.020	20.644	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.023	0.012	24.358	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.005	0.014	27.389	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.014	-0.019	29.212	0.019	0.019	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.836	0.908	33.998	-7.974	-7.974	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.098	-0.041	36.425	0.115	0.115	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.914	-0.960	39.937	6.964	6.964	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.029	-0.039	41.720	0.107	0.107	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.846	-0.892	43.863	6.818	6.818	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.025	-0.033	45.751	0.085	0.085	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.993	-0.995	46.792	6.306	6.306	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.023	-0.004	47.152	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.038	0.013	43.999	0.165	0.165	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.061	-0.039	41.769	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.011	-0.037	40.425	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.035	-0.044	37.625	0.035	0.035	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.019	-0.034	35.501	0.514	0.514	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.002	0.010	34.916	0.329	0.329	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.021	0.035	33.843	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.970	0.970	36.848	-7.574	-7.574	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.851	-0.902	40.000	7.886	7.886	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.004	-0.014	39.931	-0.214	-0.214	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.868	0.946	42.656	-7.218	-7.218	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.011	-0.026	43.869	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.016	-0.010	44.227	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.878	-0.914	42.176	7.712	7.712	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.004	-0.014	40.547	0.170	0.170	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.000	0.003	35.986	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.820	-0.908	37.082	8.276	8.276	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.112	-0.064	32.381	0.233	0.233	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.015	-0.018	30.643	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.047	0.013	26.644	0.116	0.116	0.000	0.000	0.000	0.000
93	A	92	GLH	0	-0.115	-0.034	24.757	0.357	0.357	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.021	-0.001	18.129	0.300	0.300	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.037	-0.005	19.771	-0.228	-0.228	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.005	-0.020	13.811	0.887	0.887	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.083	-0.077	15.116	-1.202	-1.202	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.031	0.032	12.607	1.894	1.894	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.817	0.909	11.460	-28.261	-28.261	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.011	0.005	12.181	2.122	2.122	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.964	0.973	14.122	-21.303	-21.303	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.017	0.023	14.790	0.949	0.949	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.063	-0.058	17.334	-0.607	-0.607	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.109	-0.068	19.063	0.769	0.769	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.077	0.085	20.354	-1.016	-1.016	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.863	-0.912	16.666	20.006	20.006	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.008	0.008	17.719	-1.173	-1.173	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.810	0.887	16.411	-17.278	-17.278	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.039	0.008	17.214	-1.108	-1.108	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.007	0.017	17.310	1.095	1.095	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.005	0.004	19.021	-0.805	-0.805	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.049	-0.005	20.175	0.674	0.674	0.000	0.000	0.000	0.000
113	A	112	MET	0	0.025	-0.003	22.807	-0.462	-0.462	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.014	0.022	25.275	0.089	0.089	0.000	0.000	0.000	0.000
115	A	114	MET	0	0.038	0.000	27.627	-0.260	-0.260	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.047	0.003	29.959	-0.209	-0.209	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.008	-0.027	32.442	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.005	-0.007	34.476	-0.269	-0.269	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.005	0.009	31.112	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.004	-0.003	31.442	0.257	0.257	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.010	0.025	28.129	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.074	-0.111	30.079	0.013	0.013	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.001	-0.006	30.417	0.189	0.189	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.016	0.009	31.577	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.874	0.942	33.684	-8.825	-8.825	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.010	0.010	31.552	0.330	0.330	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.004	-0.011	27.885	0.440	0.440	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.010	0.004	25.572	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	128	GLN	0	0.015	0.030	28.270	0.029	0.029	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.035	-0.025	24.050	0.358	0.358	0.000	0.000	0.000	0.000
131	A	130	TYR	0	0.042	0.012	25.861	-0.444	-0.444	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.879	0.936	23.002	-11.975	-11.975	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.017	0.008	22.892	-0.681	-0.681	0.000	0.000	0.000	0.000
134	A	133	ILE	0	0.017	0.018	21.600	0.862	0.862	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.014	-0.006	21.845	-0.531	-0.531	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.006	0.000	21.892	0.629	0.629	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.053	-0.029	21.763	-0.550	-0.550	0.000	0.000	0.000	0.000
138	A	137	SER	0	-0.047	-0.103	23.075	0.480	0.480	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.970	0.999	24.374	-13.307	-13.307	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.760	-0.835	23.180	13.731	13.731	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.031	0.006	26.453	-0.308	-0.308	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.966	0.958	30.051	-10.144	-10.144	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.892	-0.938	32.099	8.953	8.953	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.048	-0.024	32.176	-0.243	-0.243	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.949	-0.952	28.767	11.927	11.927	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.003	-0.004	28.656	-0.385	-0.385	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.031	-0.003	27.050	0.607	0.607	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.002	0.000	26.884	-0.533	-0.533	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.004	-0.012	26.437	0.595	0.595	0.000	0.000	0.000	0.000
150	A	149	TYR	0	0.013	0.020	26.641	-0.461	-0.461	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.030	-0.027	26.405	0.583	0.583	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.758	-0.888	27.074	11.357	11.357	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.870	0.941	27.729	-10.802	-10.802	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.032	0.017	28.552	0.316	0.316	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.043	0.001	26.567	-0.380	-0.380	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.065	0.017	29.091	0.255	0.255	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.904	0.948	30.286	-8.820	-8.820	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.905	-0.934	31.696	9.057	9.057	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.026	-0.023	31.932	-0.309	-0.309	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.074	0.020	28.331	0.269	0.269	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.069	-0.028	27.825	0.323	0.323	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.015	0.002	22.543	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.922	-0.960	28.747	9.100	9.100	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.883	0.932	31.657	-8.498	-8.498	0.000	0.000	0.000	0.000
165	A	164	ILE	0	0.019	0.024	30.961	-0.164	-0.164	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.973	0.976	34.869	-8.474	-8.474	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.015	0.025	38.517	0.157	0.157	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.011	-0.015	41.189	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.043	0.021	43.186	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.012	0.007	45.387	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.029	-0.026	47.748	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.019	0.018	50.600	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.731	0.859	47.600	-6.757	-6.757	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.046	0.020	47.015	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.949	0.991	47.880	-6.537	-6.537	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.005	0.009	44.715	0.126	0.126	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.012	-0.034	43.153	-0.119	-0.119	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.936	-0.974	38.443	8.292	8.292	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.015	-0.014	35.493	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.875	-0.940	35.182	8.884	8.884	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.040	-0.028	32.670	0.395	0.395	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.039	-0.003	31.907	-0.313	-0.313	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.043	0.026	31.324	0.423	0.423	0.000	0.000	0.000	0.000
184	A	183	TYR	0	-0.014	-0.013	27.235	-0.304	-0.304	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.002	-0.020	31.472	0.322	0.322	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.049	0.023	32.031	-0.437	-0.437	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.006	0.001	31.811	0.450	0.450	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.117	-0.081	32.895	-0.262	-0.262	0.000	0.000	0.000	0.000
189	A	188	TYR	0	0.067	0.051	33.957	0.132	0.132	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.013	-0.019	35.461	-0.280	-0.280	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.019	0.010	37.371	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.036	-0.001	41.009	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.052	0.016	39.885	0.032	0.032	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.039	0.000	40.640	0.103	0.103	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.003	-0.002	42.652	0.011	0.011	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.968	0.994	35.422	-8.926	-8.926	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.003	-0.002	39.370	-0.138	-0.138	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.059	-0.051	36.461	0.338	0.338	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.009	0.011	37.252	-0.277	-0.277	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.018	-0.010	31.899	0.343	0.343	0.000	0.000	0.000	0.000
201	A	200	TYR	0	0.000	0.007	36.088	-0.353	-0.353	0.000	0.000	0.000	0.000
202	A	201	MET	0	0.005	0.006	34.922	0.428	0.428	0.000	0.000	0.000	0.000
203	A	202	ASH	0	-0.128	-0.080	36.154	-0.234	-0.234	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.013	-0.017	36.351	0.315	0.315	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.854	-0.919	37.262	8.046	8.046	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.823	-0.922	39.079	7.457	7.457	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.087	-0.049	39.852	-0.149	-0.149	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.003	0.002	39.602	-0.119	-0.119	0.000	0.000	0.000	0.000
209	A	208	ASN	0	0.063	0.041	40.715	0.262	0.262	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.045	-0.029	40.021	0.039	0.039	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.019	0.015	40.518	0.153	0.153	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.043	0.003	39.374	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.017	0.005	40.616	0.167	0.167	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.035	-0.005	42.192	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.015	0.006	42.255	0.121	0.121	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.036	-0.014	38.958	-0.072	-0.072	0.000	0.000	0.000	0.000
217	A	216	HIS	0	-0.014	-0.008	42.336	0.059	0.059	0.000	0.000	0.000	0.000
218	A	217	GLN	0	0.025	0.000	40.630	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	218	TYR	0	0.014	0.014	44.160	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.904	0.948	41.889	-7.486	-7.486	0.000	0.000	0.000	0.000
221	A	220	ILE	0	0.005	0.009	47.309	-0.080	-0.080	0.000	0.000	0.000	0.000
222	A	221	ASN	0	-0.004	-0.001	49.522	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.905	-0.950	45.865	6.986	6.986	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.029	-0.031	45.645	0.142	0.142	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.014	0.026	47.525	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.002	-0.014	42.758	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.034	0.019	46.613	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.022	0.021	42.973	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.037	0.020	45.706	-0.160	-0.160	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.013	-0.017	40.232	0.138	0.138	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.018	0.017	45.017	-0.128	-0.128	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.904	0.960	37.982	-8.095	-8.095	0.000	0.000	0.000	0.000
233	A	232	TYR	0	-0.064	-0.055	44.866	-0.103	-0.103	0.000	0.000	0.000	0.000
234	A	233	TYR	0	-0.026	-0.035	39.471	0.157	0.157	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.953	0.989	44.955	-6.722	-6.722	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.003	-0.016	44.650	0.212	0.212	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.812	0.902	45.076	-6.714	-6.714	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.762	-0.872	45.886	6.708	6.708	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.864	-0.884	40.567	7.921	7.921	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.016	-0.036	43.799	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.082	-0.048	44.696	-0.325	-0.325	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.026	0.043	46.208	-0.108	-0.108	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.899	0.949	41.738	-7.781	-7.781	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.019	-0.002	45.264	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	244	GLY	0	-0.075	-0.040	47.174	-0.122	-0.122	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.014	0.002	49.449	0.088	0.088	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.008	0.013	46.091	0.043	0.043	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.833	-0.908	49.375	6.090	6.090	0.000	0.000	0.000	0.000
249	A	248	ASN	0	-0.076	-0.031	48.332	0.018	0.018	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.808	-0.871	48.873	6.560	6.560	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.029	-0.005	45.616	-0.107	-0.107	0.000	0.000	0.000	0.000
252	A	251	TYR	0	-0.021	-0.010	48.007	0.115	0.115	0.000	0.000	0.000	0.000
253	A	252	HIS	0	0.004	0.000	43.044	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.021	0.002	46.994	0.093	0.093	0.000	0.000	0.000	0.000
255	A	254	HIS	0	-0.017	-0.019	43.820	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.051	-0.022	46.300	0.097	0.097	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.884	-0.955	42.622	7.700	7.700	0.000	0.000	0.000	0.000
258	A	257	LEU	0	0.010	0.006	47.030	0.004	0.004	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.923	0.961	40.757	-7.757	-7.757	0.000	0.000	0.000	0.000
260	A	259	HIS	0	-0.013	-0.029	47.020	-0.072	-0.072	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.006	-0.017	47.593	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.019	-0.007	44.974	0.267	0.267	0.000	0.000	0.000	0.000
263	A	262	HIS	0	0.037	0.067	45.706	0.153	0.153	0.000	0.000	0.000	0.000
264	A	263	LYS	1	0.853	0.932	40.617	-7.820	-7.820	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.025	0.008	47.091	-0.097	-0.097	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.018	-0.007	44.364	0.022	0.022	0.000	0.000	0.000	0.000
267	A	266	PHE	0	0.006	0.019	48.526	-0.096	-0.096	0.000	0.000	0.000	0.000
268	A	267	GLY	0	0.012	0.009	48.478	0.145	0.145	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.052	-0.042	49.273	-0.195	-0.195	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.016	0.011	45.062	0.148	0.148	0.000	0.000	0.000	0.000
271	A	270	GLN	0	-0.023	-0.039	50.449	-0.230	-0.230	0.000	0.000	0.000	0.000
272	A	271	HIS	0	0.041	0.021	48.164	0.070	0.070	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.067	-0.046	52.641	-0.264	-0.264	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.049	0.032	53.025	0.127	0.127	0.000	0.000	0.000	0.000
275	A	274	ASP	-1	-0.960	-1.001	54.922	5.591	5.591	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.023	-0.022	50.069	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	276	ALA	0	-0.052	-0.018	48.990	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.025	0.014	41.709	0.036	0.036	0.000	0.000	0.000	0.000
279	A	278	PRO	0	0.009	0.012	43.171	0.043	0.043	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.037	-0.021	39.725	0.145	0.145	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.037	0.005	35.011	-0.126	-0.126	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.051	-0.023	37.632	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.036	0.004	35.850	0.171	0.171	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.016	-0.010	34.946	0.335	0.335	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.722	-0.782	36.298	8.761	8.761	0.000	0.000	0.000	0.000
286	A	285	THR	0	0.027	0.013	37.615	0.132	0.132	0.000	0.000	0.000	0.000
287	A	286	GLY	0	0.018	0.017	36.339	0.152	0.152	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.041	-0.030	37.061	0.012	0.012	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.023	-0.018	39.618	-0.144	-0.144	0.000	0.000	0.000	0.000
290	A	289	ILE	0	-0.027	-0.010	34.593	0.136	0.136	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.831	-0.927	36.520	8.631	8.631	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.115	-0.076	39.338	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	292	TRP	0	-0.034	-0.010	41.477	-0.183	-0.183	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.066	-0.002	43.037	0.060	0.060	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.056	0.033	45.603	-0.056	-0.056	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.795	-0.929	44.659	6.966	6.966	0.000	0.000	0.000	0.000
297	A	296	PHE	0	-0.023	0.004	46.597	0.044	0.044	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.038	-0.030	44.137	0.015	0.015	0.000	0.000	0.000	0.000
299	A	298	ASN	0	0.047	0.032	48.764	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	PRO	0	0.042	0.027	51.937	0.007	0.007	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.850	0.912	53.638	-5.755	-5.755	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.779	-0.874	52.210	6.167	6.167	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.831	0.930	54.344	-5.653	-5.653	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.051	0.021	51.942	-0.071	-0.071	0.000	0.000	0.000	0.000
305	A	304	TYR	0	-0.039	0.008	52.763	0.106	0.106	0.000	0.000	0.000	0.000
306	A	305	SER	0	0.004	-0.005	49.357	0.032	0.032	0.000	0.000	0.000	0.000
307	A	306	PHE	0	0.007	0.005	51.120	0.022	0.022	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.928	0.966	41.278	-7.578	-7.578	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.024	-0.017	49.226	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.883	-0.975	42.485	7.898	7.898	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.005	-0.013	45.713	-0.138	-0.138	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.854	-0.927	40.770	8.036	8.036	0.000	0.000	0.000	0.000
313	A	312	PHE	0	0.013	-0.004	42.881	-0.224	-0.224	0.000	0.000	0.000	0.000
314	A	313	LYS	1	0.908	0.950	40.333	-7.769	-7.769	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.935	-0.969	42.863	7.038	7.038	0.000	0.000	0.000	0.000
316	A	315	TYR	0	-0.037	-0.005	46.375	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.003	-0.001	41.567	0.018	0.018	0.000	0.000	0.000	0.000
318	A	317	PRO	0	0.016	0.001	38.820	0.128	0.128	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.012	0.002	37.366	0.073	0.073	0.000	0.000	0.000	0.000
320	A	319	LEU	0	-0.017	0.006	38.179	0.078	0.078	0.000	0.000	0.000	0.000
321	A	320	CYS	0	0.004	-0.009	39.841	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	321	PHE	0	0.004	0.012	42.029	0.027	0.027	0.000	0.000	0.000	0.000
323	A	322	MET	0	-0.050	-0.002	43.286	-0.064	-0.064	0.000	0.000	0.000	0.000
324	A	323	THR	0	-0.007	-0.007	45.878	-0.110	-0.110	0.000	0.000	0.000	0.000
325	A	324	ARG	1	0.854	0.902	43.529	-7.211	-7.211	0.000	0.000	0.000	0.000
326	A	325	TYR	0	-0.005	0.015	49.719	-0.068	-0.068	0.000	0.000	0.000	0.000
327	A	326	THR	0	0.016	0.000	49.380	0.018	0.018	0.000	0.000	0.000	0.000
328	A	327	THR	0	-0.030	-0.003	52.293	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	328	GLY	0	0.065	0.018	54.802	0.065	0.065	0.000	0.000	0.000	0.000
330	A	329	HIS	0	-0.015	-0.026	55.621	-0.076	-0.076	0.000	0.000	0.000	0.000
331	A	330	ASN	0	-0.010	-0.022	57.862	0.042	0.042	0.000	0.000	0.000	0.000
332	A	331	ILE	0	0.020	0.057	55.194	0.050	0.050	0.000	0.000	0.000	0.000
333	A	332	TYR	0	-0.032	-0.032	57.076	-0.162	-0.162	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.035	0.019	56.358	0.106	0.106	0.000	0.000	0.000	0.000
335	A	334	PRO	0	0.017	0.009	58.220	-0.052	-0.052	0.000	0.000	0.000	0.000
336	A	335	ASN	0	-0.001	-0.009	55.506	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.019	-0.008	54.563	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.061	0.029	59.186	0.022	0.022	0.000	0.000	0.000	0.000
339	A	338	GLY	0	-0.012	0.002	61.888	-0.088	-0.088	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.022	-0.008	61.428	0.082	0.082	0.000	0.000	0.000	0.000
341	A	340	ASN	0	-0.033	-0.035	61.962	0.020	0.020	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.036	0.043	58.510	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.871	0.905	58.264	-5.238	-5.238	0.000	0.000	0.000	0.000
344	A	343	GLU	-1	-0.788	-0.868	51.973	6.339	6.339	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.929	0.957	55.443	-5.623	-5.623	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.702	-0.800	47.524	6.979	6.979	0.000	0.000	0.000	0.000
347	A	346	THR	0	-0.031	-0.011	51.997	-0.089	-0.089	0.000	0.000	0.000	0.000
348	A	347	ASH	0	-0.073	-0.069	46.542	0.046	0.046	0.000	0.000	0.000	0.000
349	A	348	PHE	0	0.051	0.016	47.787	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	349	ASP	-1	-0.861	-0.943	41.665	8.037	8.037	0.000	0.000	0.000	0.000
351	A	350	LEU	0	0.009	0.004	43.207	-0.041	-0.041	0.000	0.000	0.000	0.000
352	A	351	GLY	0	0.008	-0.001	39.193	0.106	0.106	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.025	-0.005	38.614	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	353	THR	0	0.007	0.000	32.665	0.232	0.232	0.000	0.000	0.000	0.000
355	A	354	VAL	0	0.021	0.029	32.591	-0.150	-0.150	0.000	0.000	0.000	0.000
356	A	355	GLN	0	0.024	0.018	30.458	0.594	0.594	0.000	0.000	0.000	0.000
357	A	356	SER	0	-0.033	-0.042	30.487	-0.238	-0.238	0.000	0.000	0.000	0.000
358	A	357	GLY	0	0.046	0.013	31.580	0.052	0.052	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.023	-0.002	29.437	0.426	0.426	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.007	0.011	29.363	0.257	0.257	0.000	0.000	0.000	0.000
361	A	360	LYS	1	0.934	0.975	26.276	-11.687	-11.687	0.000	0.000	0.000	0.000
362	A	361	ASN	0	-0.058	-0.039	24.709	0.110	0.110	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.036	0.028	28.692	0.163	0.163	0.000	0.000	0.000	0.000
364	A	363	GLY	0	-0.016	-0.008	31.674	-0.214	-0.214	0.000	0.000	0.000	0.000
365	A	364	LEU	0	0.007	-0.009	33.808	-0.084	-0.084	0.000	0.000	0.000	0.000
366	A	365	ARG	1	0.823	0.902	36.401	-8.656	-8.656	0.000	0.000	0.000	0.000
367	A	366	ALA	0	0.056	0.056	39.428	0.016	0.016	0.000	0.000	0.000	0.000
368	A	367	ARG	1	0.872	0.940	37.371	-8.368	-8.368	0.000	0.000	0.000	0.000
369	A	368	TYR	0	-0.002	0.014	43.700	0.026	0.026	0.000	0.000	0.000	0.000
370	A	369	ALA	0	0.007	-0.014	47.000	0.007	0.007	0.000	0.000	0.000	0.000
371	A	370	ILE	0	-0.024	-0.012	48.692	-0.038	-0.038	0.000	0.000	0.000	0.000
372	A	371	TYR	0	-0.061	-0.039	50.586	-0.090	-0.090	0.000	0.000	0.000	0.000
373	A	372	ASP	-1	-0.846	-0.917	52.621	5.579	5.579	0.000	0.000	0.000	0.000
374	A	373	ASN	0	-0.065	-0.044	54.498	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	374	ASN	0	0.006	0.007	57.539	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.012	0.006	53.589	-0.071	-0.071	0.000	0.000	0.000	0.000
377	A	376	LEU	0	0.006	0.006	59.279	-0.034	-0.034	0.000	0.000	0.000	0.000
378	A	377	SER	0	0.033	0.006	57.746	0.101	0.101	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.023	-0.010	56.612	0.053	0.053	0.000	0.000	0.000	0.000
380	A	379	ALA	0	0.001	0.012	53.758	0.071	0.071	0.000	0.000	0.000	0.000
381	A	380	ASN	0	-0.036	-0.028	48.649	0.072	0.072	0.000	0.000	0.000	0.000
382	A	381	ILE	0	-0.028	-0.007	47.157	0.074	0.074	0.000	0.000	0.000	0.000
383	A	382	LYS	1	0.872	0.959	50.500	-6.351	-6.351	0.000	0.000	0.000	0.000
384	A	383	PRO	0	-0.013	-0.009	52.078	0.121	0.121	0.000	0.000	0.000	0.000
385	A	384	VAL	0	0.017	0.011	49.255	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	385	ASN	0	-0.011	-0.001	51.304	-0.031	-0.031	0.000	0.000	0.000	0.000
387	A	386	GLU	-1	-0.842	-0.908	43.889	7.593	7.593	0.000	0.000	0.000	0.000
388	A	387	THR	0	0.032	0.019	45.023	-0.037	-0.037	0.000	0.000	0.000	0.000
389	A	388	ARG	1	0.847	0.931	38.921	-7.951	-7.951	0.000	0.000	0.000	0.000
390	A	389	ILE	0	0.029	0.019	40.310	-0.034	-0.034	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.019	-0.021	35.229	-0.047	-0.047	0.000	0.000	0.000	0.000
392	A	391	ILE	0	0.000	0.001	34.221	-0.100	-0.100	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.815	-0.872	30.035	10.458	10.458	0.000	0.000	0.000	0.000
394	A	393	TYR	0	-0.004	-0.002	26.445	-0.128	-0.128	0.000	0.000	0.000	0.000
395	A	394	THR	0	0.015	0.004	23.047	0.229	0.229	0.000	0.000	0.000	0.000
396	A	395	TRP	0	0.013	0.023	21.971	-0.112	-0.112	0.000	0.000	0.000	0.000
397	A	396	LYS	1	0.883	0.932	17.215	-17.317	-17.317	0.000	0.000	0.000	0.000
398	A	397	PHE	0	0.019	0.003	16.684	-0.206	-0.206	0.000	0.000	0.000	0.000
399	A	398	LYS	1	0.941	0.994	9.506	-28.980	-28.980	0.000	0.000	0.000	0.000

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