FMO DATABASE

FMODB ID: YV5M2

Calculation Name: 1GSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GSO

Chain ID: A

ChEMBL ID:

UniProt ID: P15640

Base Structure: X-ray

Registration Date: 2023-09-24

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	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7189414.75865
FMO2-HF: Nuclear repulsion	7026816.548786
FMO2-HF: Total energy	-162598.209864
FMO2-MP2: Total energy	-163066.983822

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:GLU)

Summations of interaction energy for fragment #1(A:-2: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.
189.208	191.111	-0.014	-0.884	-1.004	0.001

Interaction energy analysis for fragmet #1(A:-2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.991 / q_NPA : -1.002

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	1	MET	0	-0.021	-0.004	3.866	0.891	2.617	-0.013	-0.874	-0.839	0.001
4	A	2	LYS	1	0.922	0.963	5.956	-39.989	-39.989	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.012	-0.015	8.477	-1.033	-1.033	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.014	0.001	12.160	-0.458	-0.458	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.011	-0.008	15.563	-0.508	-0.508	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.013	0.006	19.053	-0.392	-0.392	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.010	-0.037	22.094	-0.448	-0.448	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.038	-0.010	24.221	0.388	0.388	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.029	0.022	26.486	-0.331	-0.331	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.063	0.027	26.815	0.366	0.366	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.767	0.879	26.170	-10.360	-10.360	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.710	-0.843	23.181	11.685	11.685	0.000	0.000	0.000	0.000
15	A	13	HIS	0	-0.004	-0.005	22.244	0.227	0.227	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.000	-0.004	22.469	0.435	0.435	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.019	-0.019	21.173	0.330	0.330	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.020	0.012	18.215	0.702	0.702	0.000	0.000	0.000	0.000
19	A	17	TRP	0	-0.042	-0.037	17.678	0.701	0.701	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.809	0.897	18.865	-13.523	-13.523	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.026	-0.027	15.294	0.447	0.447	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.016	0.002	14.009	1.161	1.161	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.021	0.005	14.507	0.198	0.198	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.042	-0.034	12.242	0.494	0.494	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.016	-0.016	10.791	0.997	0.997	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.023	-0.012	7.758	1.942	1.942	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.040	-0.012	7.015	3.509	3.509	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.857	-0.907	4.561	40.812	40.989	-0.001	-0.010	-0.165	0.000
29	A	27	THR	0	-0.061	-0.036	7.778	-1.902	-1.902	0.000	0.000	0.000	0.000
30	A	28	VAL	0	-0.027	-0.001	10.482	0.793	0.793	0.000	0.000	0.000	0.000
31	A	29	PHE	0	0.046	0.019	10.988	-1.477	-1.477	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.021	-0.017	15.447	-0.377	-0.377	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.020	0.035	19.213	-0.202	-0.202	0.000	0.000	0.000	0.000
34	A	32	PRO	0	-0.035	-0.024	21.677	-0.328	-0.328	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.038	0.003	23.119	0.181	0.181	0.000	0.000	0.000	0.000
36	A	34	ASN	0	-0.060	-0.051	23.951	-0.292	-0.292	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.030	0.014	25.210	0.383	0.383	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.014	0.017	25.800	0.150	0.150	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.003	-0.045	21.029	0.183	0.183	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.032	-0.002	20.673	0.634	0.634	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.034	-0.012	22.425	0.001	0.001	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.791	-0.854	19.401	12.842	12.842	0.000	0.000	0.000	0.000
43	A	41	PRO	0	-0.016	-0.018	17.721	0.586	0.586	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.008	0.020	13.681	0.642	0.642	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.039	-0.016	14.062	0.918	0.918	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.016	-0.009	14.654	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.002	0.021	17.191	0.592	0.592	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.014	0.013	17.248	0.193	0.193	0.000	0.000	0.000	0.000
49	A	47	ALA	0	-0.008	-0.008	20.405	-0.463	-0.463	0.000	0.000	0.000	0.000
50	A	48	ILE	0	0.004	0.001	20.564	-0.273	-0.273	0.000	0.000	0.000	0.000
51	A	49	GLY	0	0.023	0.017	24.470	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.050	0.010	25.736	0.168	0.168	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.018	-0.014	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.865	-0.920	26.257	11.411	11.411	0.000	0.000	0.000	0.000
55	A	53	ILE	0	0.026	-0.003	24.897	0.479	0.479	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.009	-0.006	23.676	0.527	0.527	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.049	0.035	22.709	0.605	0.605	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.038	-0.021	20.858	0.745	0.745	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.006	0.004	18.881	0.869	0.869	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.893	-0.938	18.069	16.799	16.799	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.037	0.009	14.941	1.052	1.052	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.008	0.000	14.800	1.447	1.447	0.000	0.000	0.000	0.000
63	A	61	GLN	0	-0.033	-0.016	13.428	1.269	1.269	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.085	-0.044	12.887	2.327	2.327	0.000	0.000	0.000	0.000
65	A	63	GLU	-1	-0.931	-0.971	10.833	27.796	27.796	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.788	0.895	8.048	-26.203	-26.203	0.000	0.000	0.000	0.000
67	A	65	ILE	0	-0.016	0.007	8.915	2.588	2.588	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.845	-0.908	6.711	37.649	37.649	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.005	-0.015	9.626	-1.593	-1.593	0.000	0.000	0.000	0.000
70	A	68	THR	0	0.009	0.013	12.993	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.009	0.000	16.311	-0.569	-0.569	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.004	-0.002	19.270	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.001	0.016	22.879	-0.184	-0.184	0.000	0.000	0.000	0.000
74	A	72	PRO	0	-0.018	-0.017	25.705	-0.426	-0.426	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.857	-0.946	28.467	9.110	9.110	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.004	-0.002	30.594	0.120	0.120	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.021	0.003	25.786	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.008	0.011	25.271	0.200	0.200	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.025	0.000	28.282	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.813	0.914	29.745	-10.428	-10.428	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.043	0.029	28.294	0.050	0.050	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.002	-0.003	22.407	0.286	0.286	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.009	0.009	22.506	0.610	0.610	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.815	-0.912	22.894	11.626	11.626	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.033	-0.027	23.667	0.119	0.119	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.017	-0.007	17.664	0.335	0.335	0.000	0.000	0.000	0.000
87	A	85	ARG	1	0.829	0.909	19.449	-13.081	-13.081	0.000	0.000	0.000	0.000
88	A	86	ALA	0	-0.038	-0.012	20.878	0.244	0.244	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.050	-0.016	19.607	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.011	-0.005	17.409	0.897	0.897	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.031	-0.012	14.103	1.276	1.276	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.890	0.939	9.468	-27.804	-27.804	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.010	0.006	15.153	0.400	0.400	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.044	0.023	17.922	-0.682	-0.682	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.001	-0.012	19.942	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.008	0.018	23.657	0.236	0.236	0.000	0.000	0.000	0.000
97	A	95	THR	0	0.037	0.007	26.657	0.132	0.132	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.044	0.004	27.940	-0.280	-0.280	0.000	0.000	0.000	0.000
99	A	97	GLY	0	-0.022	-0.002	30.923	-0.304	-0.304	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.019	0.010	29.784	-0.298	-0.298	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.007	-0.013	30.361	-0.198	-0.198	0.000	0.000	0.000	0.000
102	A	100	GLN	0	-0.049	-0.020	32.222	-0.393	-0.393	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.007	-0.006	34.398	-0.250	-0.250	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.727	-0.800	33.065	9.267	9.267	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.077	0.042	35.527	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	104	SER	0	-0.097	-0.050	36.894	-0.166	-0.166	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.921	0.945	38.814	-8.092	-8.092	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.023	0.021	42.726	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.080	0.037	37.816	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	108	THR	0	0.006	-0.018	39.430	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.872	0.955	41.670	-6.375	-6.375	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.873	-0.943	45.147	6.624	6.624	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.051	-0.028	38.523	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.012	-0.005	41.667	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.031	0.022	44.352	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.760	0.848	42.078	-7.400	-7.400	0.000	0.000	0.000	0.000
117	A	115	HIS	1	0.808	0.890	41.298	-7.569	-7.569	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.833	0.926	45.024	-6.300	-6.300	0.000	0.000	0.000	0.000
119	A	117	ILE	0	0.013	0.034	40.843	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.019	0.001	44.428	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	119	THR	0	0.000	-0.013	45.185	0.150	0.150	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.008	0.008	46.859	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.878	-0.946	49.434	5.790	5.790	0.000	0.000	0.000	0.000
124	A	122	TYR	0	0.017	0.004	45.743	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	123	GLN	0	-0.041	-0.019	52.093	0.095	0.095	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.026	0.009	49.307	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	125	PHE	0	-0.017	-0.016	53.540	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.029	-0.029	56.321	0.063	0.063	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.795	-0.909	58.190	5.007	5.007	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.002	0.001	61.969	0.039	0.039	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.853	-0.918	64.561	4.623	4.623	0.000	0.000	0.000	0.000
132	A	130	PRO	0	-0.022	-0.017	61.520	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.039	0.015	60.837	0.041	0.041	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.022	-0.003	61.788	0.024	0.024	0.000	0.000	0.000	0.000
135	A	133	ALA	0	-0.024	-0.016	64.337	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	134	TYR	0	0.022	0.006	55.266	0.004	0.004	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.021	0.006	60.887	0.025	0.025	0.000	0.000	0.000	0.000
138	A	136	ARG	1	0.763	0.860	63.032	-4.700	-4.700	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.964	-0.955	60.077	5.254	5.254	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.770	0.873	56.872	-5.540	-5.540	0.000	0.000	0.000	0.000
141	A	139	GLY	0	-0.025	0.006	61.408	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	140	ALA	0	-0.032	-0.020	62.284	0.062	0.062	0.000	0.000	0.000	0.000
143	A	141	PRO	0	-0.029	-0.033	60.212	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.040	0.004	57.697	0.057	0.057	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.009	-0.005	54.140	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.018	0.016	56.720	0.019	0.019	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.848	0.913	48.776	-6.429	-6.429	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.054	0.019	54.698	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.861	-0.917	49.359	6.544	6.544	0.000	0.000	0.000	0.000
150	A	148	GLY	0	0.048	0.057	51.436	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.006	-0.017	50.785	0.131	0.131	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.031	-0.015	45.981	0.012	0.012	0.000	0.000	0.000	0.000
153	A	151	ALA	0	-0.012	0.001	46.092	0.142	0.142	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.071	0.030	48.053	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.926	0.961	49.993	-6.282	-6.282	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.016	0.019	52.209	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.001	-0.017	52.122	0.059	0.059	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.007	-0.001	55.558	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.009	0.012	56.343	0.033	0.033	0.000	0.000	0.000	0.000
160	A	158	ALA	0	-0.005	0.009	58.814	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	159	MET	0	0.019	0.000	62.132	0.067	0.067	0.000	0.000	0.000	0.000
162	A	160	THR	0	-0.043	-0.035	64.032	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	161	LEU	0	0.072	0.015	65.279	0.041	0.041	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.942	-0.959	67.360	4.408	4.408	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.861	-0.920	64.744	4.925	4.925	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.023	0.007	62.994	0.057	0.057	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.835	-0.936	64.005	4.735	4.735	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.050	-0.016	66.467	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.047	0.018	61.799	0.035	0.035	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.028	-0.014	60.365	0.066	0.066	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.860	0.923	62.358	-4.714	-4.714	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.910	-0.941	64.562	4.763	4.763	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.098	-0.049	57.731	0.057	0.057	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.007	0.017	59.289	0.087	0.087	0.000	0.000	0.000	0.000
175	A	173	ALA	0	0.000	0.018	62.050	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	174	GLY	0	-0.002	-0.008	63.209	0.010	0.010	0.000	0.000	0.000	0.000
177	A	175	ASN	0	-0.079	-0.043	63.576	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.094	0.049	60.720	0.062	0.062	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.098	-0.050	60.235	0.076	0.076	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.011	0.002	58.703	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	179	ASP	-1	-0.866	-0.926	55.407	5.860	5.860	0.000	0.000	0.000	0.000
182	A	180	ALA	0	-0.025	-0.016	51.864	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.064	-0.034	52.993	0.105	0.105	0.000	0.000	0.000	0.000
184	A	182	HIS	0	-0.011	0.012	54.277	0.020	0.020	0.000	0.000	0.000	0.000
185	A	183	ARG	1	0.797	0.884	49.704	-6.280	-6.280	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.015	0.012	54.760	0.033	0.033	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.044	-0.023	50.601	0.052	0.052	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.000	0.011	53.770	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.902	-0.969	50.441	6.298	6.298	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.724	-0.847	52.381	5.957	5.957	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.011	-0.009	53.660	0.086	0.086	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.014	-0.006	49.662	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.822	-0.889	52.490	5.737	5.737	0.000	0.000	0.000	0.000
194	A	192	GLY	0	-0.015	-0.021	50.481	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.928	-0.960	46.781	6.564	6.564	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.914	-0.955	43.683	7.022	7.022	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.027	-0.022	40.239	0.014	0.014	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.019	-0.014	35.719	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	197	PHE	0	-0.015	-0.014	34.757	0.021	0.021	0.000	0.000	0.000	0.000
200	A	198	ILE	0	-0.018	-0.003	29.355	0.045	0.045	0.000	0.000	0.000	0.000
201	A	199	VAL	0	-0.004	-0.001	29.442	0.002	0.002	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.005	0.005	20.860	0.100	0.100	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.006	-0.003	26.003	-0.311	-0.311	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.735	-0.851	23.458	12.292	12.292	0.000	0.000	0.000	0.000
205	A	203	GLY	0	0.021	0.021	25.124	0.248	0.248	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.844	-0.913	28.048	8.864	8.864	0.000	0.000	0.000	0.000
207	A	205	HIS	1	0.768	0.873	25.964	-11.797	-11.797	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.005	-0.011	28.390	0.138	0.138	0.000	0.000	0.000	0.000
209	A	207	LEU	0	0.016	0.025	24.312	-0.169	-0.169	0.000	0.000	0.000	0.000
210	A	208	PRO	0	0.007	-0.020	28.115	0.082	0.082	0.000	0.000	0.000	0.000
211	A	209	MET	0	-0.055	0.006	23.923	0.302	0.302	0.000	0.000	0.000	0.000
212	A	210	ALA	0	0.029	0.010	29.114	-0.107	-0.107	0.000	0.000	0.000	0.000
213	A	211	THR	0	0.028	0.018	31.924	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	212	SER	0	-0.003	-0.009	35.214	0.204	0.204	0.000	0.000	0.000	0.000
215	A	213	GLN	0	0.002	0.003	37.078	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	214	ASP	-1	-0.818	-0.907	38.639	7.969	7.969	0.000	0.000	0.000	0.000
217	A	215	HIS	0	0.016	0.004	40.663	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.946	0.950	39.870	-7.682	-7.682	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.811	0.934	43.915	-6.189	-6.189	0.000	0.000	0.000	0.000
220	A	218	VAL	0	0.065	0.020	45.425	0.075	0.075	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.007	0.017	46.687	0.048	0.048	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.789	-0.906	48.089	6.529	6.529	0.000	0.000	0.000	0.000
223	A	221	LYS	1	0.801	0.884	49.982	-6.231	-6.231	0.000	0.000	0.000	0.000
224	A	222	ASP	-1	-0.801	-0.849	47.241	6.591	6.591	0.000	0.000	0.000	0.000
225	A	223	THR	0	-0.019	-0.021	50.071	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.047	0.023	50.424	0.113	0.113	0.000	0.000	0.000	0.000
227	A	225	PRO	0	0.028	0.012	49.025	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	226	ASN	0	0.029	0.006	46.238	0.110	0.110	0.000	0.000	0.000	0.000
229	A	227	THR	0	0.000	-0.008	42.443	0.049	0.049	0.000	0.000	0.000	0.000
230	A	228	GLY	0	0.026	0.013	39.187	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.001	0.013	38.630	0.202	0.202	0.000	0.000	0.000	0.000
232	A	230	MET	0	0.007	-0.003	39.289	0.181	0.181	0.000	0.000	0.000	0.000
233	A	231	GLY	0	0.051	0.008	38.159	0.020	0.020	0.000	0.000	0.000	0.000
234	A	232	ALA	0	-0.039	-0.011	35.987	-0.146	-0.146	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.031	-0.028	36.871	0.063	0.063	0.000	0.000	0.000	0.000
236	A	234	SER	0	-0.012	0.004	33.895	0.059	0.059	0.000	0.000	0.000	0.000
237	A	235	PRO	0	0.038	0.012	35.726	0.074	0.074	0.000	0.000	0.000	0.000
238	A	236	ALA	0	0.007	-0.002	36.794	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	237	PRO	0	-0.039	-0.025	39.846	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	238	VAL	0	0.029	0.021	42.893	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	239	VAL	0	-0.062	-0.032	39.184	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	240	THR	0	0.038	0.021	40.411	0.170	0.170	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.855	-0.939	40.276	7.577	7.577	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.858	-0.907	41.503	6.696	6.696	0.000	0.000	0.000	0.000
245	A	243	VAL	0	0.015	0.017	42.817	0.012	0.012	0.000	0.000	0.000	0.000
246	A	244	HIS	0	0.016	0.018	34.502	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	245	GLN	0	-0.018	-0.015	39.542	0.153	0.153	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.756	0.851	41.064	-6.486	-6.486	0.000	0.000	0.000	0.000
249	A	247	THR	0	-0.014	-0.018	38.231	-0.045	-0.045	0.000	0.000	0.000	0.000
250	A	248	MET	0	-0.020	-0.015	33.569	0.147	0.147	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.919	-0.949	38.286	7.169	7.169	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.888	0.937	41.266	-6.685	-6.685	0.000	0.000	0.000	0.000
253	A	251	ILE	0	0.027	0.015	38.748	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.003	0.021	33.816	0.093	0.093	0.000	0.000	0.000	0.000
255	A	253	TRP	0	0.029	0.011	31.940	0.209	0.209	0.000	0.000	0.000	0.000
256	A	254	PRO	0	-0.018	-0.011	37.011	0.094	0.094	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.005	-0.014	35.590	-0.069	-0.069	0.000	0.000	0.000	0.000
258	A	256	VAL	0	0.005	0.006	31.564	0.045	0.045	0.000	0.000	0.000	0.000
259	A	257	LYS	1	0.832	0.898	33.527	-9.007	-9.007	0.000	0.000	0.000	0.000
260	A	258	GLY	0	-0.019	-0.002	36.169	-0.095	-0.095	0.000	0.000	0.000	0.000
261	A	259	MET	0	-0.032	-0.014	34.276	-0.181	-0.181	0.000	0.000	0.000	0.000
262	A	260	ALA	0	-0.009	0.000	33.147	0.039	0.039	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.047	-0.020	34.567	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	262	GLU	-1	-0.788	-0.848	37.599	7.435	7.435	0.000	0.000	0.000	0.000
265	A	263	GLY	0	-0.016	0.004	34.990	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	264	ASN	0	-0.060	-0.045	33.179	0.334	0.334	0.000	0.000	0.000	0.000
267	A	265	THR	0	0.013	-0.002	28.992	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	266	TYR	0	0.005	-0.003	28.546	0.171	0.171	0.000	0.000	0.000	0.000
269	A	267	THR	0	0.006	0.008	24.168	0.194	0.194	0.000	0.000	0.000	0.000
270	A	268	GLY	0	0.024	0.008	23.856	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	269	PHE	0	0.024	-0.006	22.279	-0.203	-0.203	0.000	0.000	0.000	0.000
272	A	270	LEU	0	-0.019	0.017	26.780	-0.146	-0.146	0.000	0.000	0.000	0.000
273	A	271	TYR	0	-0.050	-0.038	30.550	0.003	0.003	0.000	0.000	0.000	0.000
274	A	272	ALA	0	0.015	0.001	33.164	-0.134	-0.134	0.000	0.000	0.000	0.000
275	A	273	GLY	0	0.037	0.034	36.929	0.046	0.046	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.027	-0.024	39.353	-0.118	-0.118	0.000	0.000	0.000	0.000
277	A	275	MET	0	0.044	0.036	42.211	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	276	ILE	0	-0.034	-0.019	42.913	0.011	0.011	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.710	-0.839	47.039	6.010	6.010	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.827	0.882	50.355	-5.710	-5.710	0.000	0.000	0.000	0.000
281	A	279	GLN	0	-0.073	-0.034	52.253	-0.130	-0.130	0.000	0.000	0.000	0.000
282	A	280	GLY	0	0.013	0.024	48.112	0.034	0.034	0.000	0.000	0.000	0.000
283	A	281	ASN	0	-0.063	-0.064	46.954	0.224	0.224	0.000	0.000	0.000	0.000
284	A	282	PRO	0	0.006	0.016	43.253	-0.072	-0.072	0.000	0.000	0.000	0.000
285	A	283	LYS	1	0.790	0.882	45.332	-6.269	-6.269	0.000	0.000	0.000	0.000
286	A	284	VAL	0	0.002	-0.009	40.717	0.073	0.073	0.000	0.000	0.000	0.000
287	A	285	ILE	0	-0.028	0.010	42.791	-0.161	-0.161	0.000	0.000	0.000	0.000
288	A	286	GLU	-1	-0.907	-0.948	38.430	8.010	8.010	0.000	0.000	0.000	0.000
289	A	287	PHE	0	0.003	-0.020	36.138	0.070	0.070	0.000	0.000	0.000	0.000
290	A	288	ASN	0	-0.063	-0.048	33.225	-0.089	-0.089	0.000	0.000	0.000	0.000
291	A	289	CYS	0	-0.102	-0.054	30.691	0.181	0.181	0.000	0.000	0.000	0.000
292	A	290	ARG	1	0.831	0.902	28.115	-9.061	-9.061	0.000	0.000	0.000	0.000
293	A	291	PHE	0	0.047	0.016	25.817	-0.381	-0.381	0.000	0.000	0.000	0.000
294	A	292	GLY	0	0.048	0.036	29.270	-0.126	-0.126	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.868	-0.932	31.041	9.911	9.911	0.000	0.000	0.000	0.000
296	A	294	LEU	0	-0.016	0.008	31.171	0.195	0.195	0.000	0.000	0.000	0.000
297	A	295	GLU	-1	-0.730	-0.854	32.344	9.019	9.019	0.000	0.000	0.000	0.000
298	A	296	THR	0	0.009	-0.017	26.465	0.194	0.194	0.000	0.000	0.000	0.000
299	A	297	GLN	0	-0.025	0.005	28.247	0.263	0.263	0.000	0.000	0.000	0.000
300	A	298	PRO	0	0.006	-0.002	29.116	0.162	0.162	0.000	0.000	0.000	0.000
301	A	299	ILE	0	-0.003	0.019	28.118	0.030	0.030	0.000	0.000	0.000	0.000
302	A	300	MET	0	0.025	0.004	23.981	0.313	0.313	0.000	0.000	0.000	0.000
303	A	301	LEU	0	-0.038	0.003	25.402	0.277	0.277	0.000	0.000	0.000	0.000
304	A	302	ARG	1	0.859	0.918	27.529	-9.370	-9.370	0.000	0.000	0.000	0.000
305	A	303	MET	0	-0.018	0.018	21.152	-0.069	-0.069	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.862	0.926	23.434	-10.760	-10.760	0.000	0.000	0.000	0.000
307	A	305	SER	0	0.018	0.010	20.846	0.335	0.335	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.733	-0.847	14.139	18.954	18.954	0.000	0.000	0.000	0.000
309	A	307	LEU	0	0.018	-0.011	17.658	-0.230	-0.230	0.000	0.000	0.000	0.000
310	A	308	VAL	0	0.052	0.029	11.725	-0.421	-0.421	0.000	0.000	0.000	0.000
311	A	309	GLU	-1	-0.853	-0.911	14.420	17.042	17.042	0.000	0.000	0.000	0.000
312	A	310	LEU	0	-0.002	-0.004	15.459	-0.367	-0.367	0.000	0.000	0.000	0.000
313	A	311	CYS	0	-0.061	-0.028	16.731	-0.599	-0.599	0.000	0.000	0.000	0.000
314	A	312	LEU	0	0.018	0.007	11.111	-0.172	-0.172	0.000	0.000	0.000	0.000
315	A	313	ALA	0	0.029	0.014	15.502	-0.271	-0.271	0.000	0.000	0.000	0.000
316	A	314	ALA	0	-0.027	-0.020	18.247	-0.613	-0.613	0.000	0.000	0.000	0.000
317	A	315	CYS	0	-0.093	-0.052	16.649	-0.484	-0.484	0.000	0.000	0.000	0.000
318	A	316	GLU	-1	-0.885	-0.925	16.802	17.666	17.666	0.000	0.000	0.000	0.000
319	A	317	SER	0	-0.093	-0.047	19.342	-0.303	-0.303	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.858	0.928	17.538	-16.762	-16.762	0.000	0.000	0.000	0.000
321	A	319	LEU	0	-0.049	-0.027	22.282	0.138	0.138	0.000	0.000	0.000	0.000
322	A	320	ASP	-1	-0.865	-0.945	23.537	11.259	11.259	0.000	0.000	0.000	0.000
323	A	321	GLU	-1	-0.970	-0.976	20.721	13.742	13.742	0.000	0.000	0.000	0.000
324	A	322	LYS	1	0.792	0.886	17.645	-15.124	-15.124	0.000	0.000	0.000	0.000
325	A	323	THR	0	0.023	0.005	23.141	-0.638	-0.638	0.000	0.000	0.000	0.000
326	A	324	SER	0	-0.008	-0.012	23.522	0.467	0.467	0.000	0.000	0.000	0.000
327	A	325	GLU	-1	-0.871	-0.913	23.843	11.260	11.260	0.000	0.000	0.000	0.000
328	A	326	TRP	0	-0.017	-0.029	25.645	0.358	0.358	0.000	0.000	0.000	0.000
329	A	327	ASP	-1	-0.801	-0.872	28.251	9.644	9.644	0.000	0.000	0.000	0.000
330	A	328	GLU	-1	-0.944	-0.964	30.001	8.598	8.598	0.000	0.000	0.000	0.000
331	A	329	ARG	1	0.756	0.858	29.785	-9.776	-9.776	0.000	0.000	0.000	0.000
332	A	330	ALA	0	0.012	0.018	33.853	0.176	0.176	0.000	0.000	0.000	0.000
333	A	331	SER	0	-0.047	-0.051	32.199	0.045	0.045	0.000	0.000	0.000	0.000
334	A	332	LEU	0	-0.057	-0.028	34.713	-0.205	-0.205	0.000	0.000	0.000	0.000
335	A	333	GLY	0	0.004	0.008	34.714	0.200	0.200	0.000	0.000	0.000	0.000
336	A	334	VAL	0	0.007	-0.007	35.574	-0.214	-0.214	0.000	0.000	0.000	0.000
337	A	335	VAL	0	-0.027	-0.010	36.182	0.172	0.172	0.000	0.000	0.000	0.000
338	A	336	MET	0	-0.053	-0.002	36.865	-0.181	-0.181	0.000	0.000	0.000	0.000
339	A	337	ALA	0	0.004	-0.015	37.612	0.227	0.227	0.000	0.000	0.000	0.000
340	A	338	ALA	0	0.034	0.027	40.170	-0.107	-0.107	0.000	0.000	0.000	0.000
341	A	339	GLY	0	0.028	0.005	41.891	-0.065	-0.065	0.000	0.000	0.000	0.000
342	A	340	GLY	0	-0.002	0.002	45.735	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	341	TYR	0	0.025	0.040	40.340	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	342	PRO	0	-0.085	-0.058	44.274	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	343	GLY	0	-0.040	-0.020	45.327	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	344	ASP	-1	-0.892	-0.959	45.486	6.794	6.794	0.000	0.000	0.000	0.000
347	A	345	TYR	0	-0.044	-0.023	39.724	0.047	0.047	0.000	0.000	0.000	0.000
348	A	346	ARG	1	0.776	0.852	43.644	-6.854	-6.854	0.000	0.000	0.000	0.000
349	A	347	THR	0	-0.071	-0.048	38.551	0.183	0.183	0.000	0.000	0.000	0.000
350	A	348	GLY	0	0.005	0.002	38.313	-0.127	-0.127	0.000	0.000	0.000	0.000
351	A	349	ASP	-1	-0.827	-0.874	39.289	7.290	7.290	0.000	0.000	0.000	0.000
352	A	350	VAL	0	0.041	0.017	36.952	0.227	0.227	0.000	0.000	0.000	0.000
353	A	351	ILE	0	-0.084	-0.040	33.942	-0.162	-0.162	0.000	0.000	0.000	0.000
354	A	352	HIS	0	0.026	0.016	35.558	0.273	0.273	0.000	0.000	0.000	0.000
355	A	353	GLY	0	0.022	-0.007	36.812	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	354	LEU	0	-0.024	-0.010	30.833	0.061	0.061	0.000	0.000	0.000	0.000
357	A	355	PRO	0	-0.024	-0.004	29.928	-0.039	-0.039	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.003	-0.012	28.859	0.241	0.241	0.000	0.000	0.000	0.000
359	A	357	GLU	-1	-0.958	-0.967	25.510	11.118	11.118	0.000	0.000	0.000	0.000
360	A	358	GLU	-1	-0.842	-0.897	23.319	12.279	12.279	0.000	0.000	0.000	0.000
361	A	359	VAL	0	0.009	-0.003	26.114	0.023	0.023	0.000	0.000	0.000	0.000
362	A	360	ALA	0	0.007	-0.010	26.115	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	361	GLY	0	-0.004	-0.006	27.576	-0.338	-0.338	0.000	0.000	0.000	0.000
364	A	362	GLY	0	-0.027	-0.023	29.599	-0.289	-0.289	0.000	0.000	0.000	0.000
365	A	363	LYS	1	0.813	0.901	23.403	-12.041	-12.041	0.000	0.000	0.000	0.000
366	A	364	VAL	0	0.018	0.005	28.754	-0.361	-0.361	0.000	0.000	0.000	0.000
367	A	365	PHE	0	0.001	0.008	24.674	0.290	0.290	0.000	0.000	0.000	0.000
368	A	366	HIS	0	0.058	0.038	27.600	-0.469	-0.469	0.000	0.000	0.000	0.000
369	A	367	ALA	0	-0.041	-0.032	28.587	0.272	0.272	0.000	0.000	0.000	0.000
370	A	368	GLY	0	0.002	0.021	30.769	0.148	0.148	0.000	0.000	0.000	0.000
371	A	369	THR	0	-0.015	-0.033	29.927	-0.211	-0.211	0.000	0.000	0.000	0.000
372	A	370	LYS	1	0.868	0.930	29.632	-8.513	-8.513	0.000	0.000	0.000	0.000
373	A	371	LEU	0	0.053	0.021	25.772	-0.187	-0.187	0.000	0.000	0.000	0.000
374	A	372	ALA	0	-0.086	-0.043	30.135	-0.077	-0.077	0.000	0.000	0.000	0.000
375	A	373	ASP	-1	-0.872	-0.922	33.160	8.473	8.473	0.000	0.000	0.000	0.000
376	A	374	ASP	-1	-0.937	-0.995	33.188	9.302	9.302	0.000	0.000	0.000	0.000
377	A	375	GLU	-1	-0.958	-0.969	35.005	7.567	7.567	0.000	0.000	0.000	0.000
378	A	376	GLN	0	-0.029	-0.007	30.359	-0.096	-0.096	0.000	0.000	0.000	0.000
379	A	377	VAL	0	-0.011	-0.009	30.124	0.255	0.255	0.000	0.000	0.000	0.000
380	A	378	VAL	0	0.028	0.021	32.715	-0.291	-0.291	0.000	0.000	0.000	0.000
381	A	379	THR	0	0.046	0.012	34.119	0.277	0.277	0.000	0.000	0.000	0.000
382	A	380	ASN	0	-0.030	-0.024	32.705	-0.247	-0.247	0.000	0.000	0.000	0.000
383	A	381	GLY	0	0.019	0.004	35.177	0.164	0.164	0.000	0.000	0.000	0.000
384	A	382	GLY	0	0.017	0.021	36.930	-0.070	-0.070	0.000	0.000	0.000	0.000
385	A	383	ARG	1	0.789	0.879	34.668	-8.654	-8.654	0.000	0.000	0.000	0.000
386	A	384	VAL	0	0.008	0.016	34.625	0.236	0.236	0.000	0.000	0.000	0.000
387	A	385	LEU	0	0.026	0.007	31.700	0.333	0.333	0.000	0.000	0.000	0.000
388	A	386	CYS	0	-0.052	-0.023	31.936	-0.369	-0.369	0.000	0.000	0.000	0.000
389	A	387	VAL	0	0.025	0.037	32.004	0.345	0.345	0.000	0.000	0.000	0.000
390	A	388	THR	0	-0.020	-0.023	30.970	-0.287	-0.287	0.000	0.000	0.000	0.000
391	A	389	ALA	0	0.014	0.006	32.062	0.199	0.199	0.000	0.000	0.000	0.000
392	A	390	LEU	0	0.029	0.009	29.148	-0.127	-0.127	0.000	0.000	0.000	0.000
393	A	391	GLY	0	-0.028	-0.031	33.655	-0.182	-0.182	0.000	0.000	0.000	0.000
394	A	392	HIS	0	-0.015	-0.032	36.611	0.169	0.169	0.000	0.000	0.000	0.000
395	A	393	THR	0	0.004	0.008	38.568	-0.161	-0.161	0.000	0.000	0.000	0.000
396	A	394	VAL	0	0.102	0.039	39.908	0.093	0.093	0.000	0.000	0.000	0.000
397	A	395	ALA	0	0.005	0.011	41.062	0.003	0.003	0.000	0.000	0.000	0.000
398	A	396	GLU	-1	-0.779	-0.853	38.729	7.794	7.794	0.000	0.000	0.000	0.000
399	A	397	ALA	0	0.046	0.021	36.912	0.026	0.026	0.000	0.000	0.000	0.000
400	A	398	GLN	0	0.027	0.010	38.218	0.011	0.011	0.000	0.000	0.000	0.000
401	A	399	LYS	1	0.827	0.906	40.678	-6.831	-6.831	0.000	0.000	0.000	0.000
402	A	400	ARG	1	0.854	0.916	36.101	-7.956	-7.956	0.000	0.000	0.000	0.000
403	A	401	ALA	0	0.027	0.016	36.252	0.100	0.100	0.000	0.000	0.000	0.000
404	A	402	TYR	0	-0.042	-0.062	37.269	0.018	0.018	0.000	0.000	0.000	0.000
405	A	403	ALA	0	-0.017	0.000	39.054	-0.049	-0.049	0.000	0.000	0.000	0.000
406	A	404	LEU	0	-0.022	0.008	31.855	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	405	MET	0	0.003	-0.014	35.804	0.135	0.135	0.000	0.000	0.000	0.000
408	A	406	THR	0	-0.083	-0.046	38.000	-0.157	-0.157	0.000	0.000	0.000	0.000
409	A	407	ASP	-1	-0.909	-0.954	37.873	7.646	7.646	0.000	0.000	0.000	0.000
410	A	408	ILE	0	-0.072	-0.020	34.521	0.011	0.011	0.000	0.000	0.000	0.000
411	A	409	HIS	0	-0.037	-0.022	38.292	-0.207	-0.207	0.000	0.000	0.000	0.000
412	A	410	TRP	0	0.084	0.009	36.940	0.268	0.268	0.000	0.000	0.000	0.000
413	A	411	ASP	-1	-0.873	-0.932	41.492	6.756	6.756	0.000	0.000	0.000	0.000
414	A	412	ASP	-1	-0.899	-0.943	44.090	6.581	6.581	0.000	0.000	0.000	0.000
415	A	413	CYS	0	-0.074	0.006	41.401	0.042	0.042	0.000	0.000	0.000	0.000
416	A	414	PHE	0	-0.038	-0.029	42.709	-0.181	-0.181	0.000	0.000	0.000	0.000
417	A	415	CYS	0	0.064	0.049	41.333	0.177	0.177	0.000	0.000	0.000	0.000
418	A	416	ARG	1	0.766	0.867	43.143	-6.877	-6.877	0.000	0.000	0.000	0.000
419	A	417	LYS	1	0.841	0.905	44.017	-6.708	-6.708	0.000	0.000	0.000	0.000
420	A	418	ASP	-1	-0.737	-0.833	46.364	6.437	6.437	0.000	0.000	0.000	0.000
421	A	419	ILE	0	0.005	0.014	40.138	-0.043	-0.043	0.000	0.000	0.000	0.000
422	A	420	GLY	0	0.062	0.022	43.246	0.032	0.032	0.000	0.000	0.000	0.000
423	A	421	TRP	0	-0.075	-0.053	43.761	-0.164	-0.164	0.000	0.000	0.000	0.000
424	A	422	ARG	1	0.971	0.993	47.143	-6.204	-6.204	0.000	0.000	0.000	0.000
425	A	423	ALA	0	0.098	0.049	43.971	-0.080	-0.080	0.000	0.000	0.000	0.000
426	A	424	ILE	0	-0.085	-0.031	43.830	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	425	GLU	-1	-0.903	-0.938	47.090	5.860	5.860	0.000	0.000	0.000	0.000
428	A	426	ARG	1	0.769	0.890	47.382	-6.370	-6.370	0.000	0.000	0.000	0.000

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