FMO DATABASE

FMODB ID: 9G5J2

Calculation Name: 2YJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YJN

Chain ID: A

ChEMBL ID:

UniProt ID: A4F7P2

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

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	408
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6798434.815155
FMO2-HF: Nuclear repulsion	6642208.747391
FMO2-HF: Total energy	-156226.067763
FMO2-MP2: Total energy	-156682.19781

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:19:SER)

Summations of interaction energy for fragment #1(A:19:SER)

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.
-33.843	-28.484	6.651	-6.568	-5.441	-0.074

Interaction energy analysis for fragmet #1(A:19:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.043

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	21	MET	0	0.031	0.036	3.869	-0.126	1.236	-0.006	-0.612	-0.744	0.001
4	A	22	ARG	1	0.833	0.935	6.361	1.282	1.282	0.000	0.000	0.000	0.000
5	A	23	VAL	0	0.031	0.019	9.545	0.075	0.075	0.000	0.000	0.000	0.000
6	A	24	VAL	0	-0.035	-0.033	12.099	0.190	0.190	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.034	0.018	13.541	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.036	-0.020	18.064	0.069	0.069	0.000	0.000	0.000	0.000
9	A	27	SER	0	0.042	0.005	21.563	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	28	MET	0	0.028	0.028	24.758	0.015	0.015	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.005	-0.005	28.449	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	30	SER	0	0.024	-0.004	29.531	0.022	0.022	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.982	1.001	29.284	0.171	0.171	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.023	-0.027	29.346	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	33	HIS	0	0.014	0.016	27.569	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	34	LEU	0	0.033	0.022	23.197	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	35	PHE	0	-0.008	-0.024	23.577	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.043	0.034	23.865	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	37	LEU	0	-0.015	-0.009	19.203	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	38	VAL	0	-0.039	-0.006	18.716	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.014	-0.002	18.651	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.038	0.023	13.390	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.030	0.016	13.985	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.044	-0.047	13.956	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.019	0.005	13.067	0.015	0.015	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.051	0.010	8.208	0.008	0.008	0.000	0.000	0.000	0.000
27	A	45	ARG	1	0.862	0.947	9.354	0.396	0.396	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.058	-0.024	11.746	0.125	0.125	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.028	-0.012	6.811	0.220	0.220	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.040	-0.005	6.981	0.171	0.171	0.000	0.000	0.000	0.000
31	A	49	HIS	0	0.044	0.032	3.494	1.256	1.593	0.000	-0.091	-0.246	0.000
32	A	50	GLU	-1	-0.928	-0.978	8.393	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.005	0.017	11.380	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.816	0.909	13.901	0.718	0.718	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.053	0.026	17.411	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.027	-0.005	19.640	0.054	0.054	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.030	0.010	22.103	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.041	0.025	25.739	0.013	0.013	0.000	0.000	0.000	0.000
39	A	57	PRO	0	-0.021	-0.022	29.436	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	58	ALA	0	0.067	0.073	31.106	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.020	0.002	25.888	0.000	0.000	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.045	-0.063	27.370	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	61	GLU	-1	-0.906	-0.960	27.792	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.874	-0.940	28.590	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.042	-0.011	22.560	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	64	THR	0	-0.074	-0.037	24.178	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.001	0.004	25.922	0.003	0.003	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.012	0.005	23.159	0.006	0.006	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.011	-0.004	22.320	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.039	-0.015	17.802	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.019	-0.020	18.938	0.030	0.030	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.038	0.025	20.622	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	71	VAL	0	-0.039	-0.030	19.841	0.018	0.018	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.012	0.019	23.152	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.065	-0.032	23.960	0.014	0.014	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.034	0.019	27.150	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.050	-0.043	30.481	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.855	-0.932	33.528	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.004	0.001	34.924	0.007	0.007	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.877	-0.945	37.456	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	79	LEU	0	0.015	0.001	36.611	0.004	0.004	0.000	0.000	0.000	0.000
62	A	80	VAL	0	0.005	0.005	41.036	0.004	0.004	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.904	-0.937	44.076	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.086	0.036	42.298	0.003	0.003	0.000	0.000	0.000	0.000
65	A	83	MET	0	-0.045	-0.007	40.845	0.004	0.004	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.060	-0.033	45.174	0.005	0.005	0.000	0.000	0.000	0.000
67	A	85	HIS	0	-0.069	-0.032	48.458	0.008	0.008	0.000	0.000	0.000	0.000
68	A	86	ALA	0	-0.040	-0.019	46.232	0.003	0.003	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.020	-0.011	44.266	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	HIS	1	0.923	0.956	45.082	0.091	0.091	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.898	-0.947	47.114	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	90	ILE	0	0.002	-0.012	42.242	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.041	-0.016	42.670	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.948	-0.977	44.519	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	93	TYR	0	-0.020	0.000	42.628	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	VAL	0	0.009	0.022	40.309	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.921	0.960	43.320	0.114	0.114	0.000	0.000	0.000	0.000
78	A	96	SER	0	-0.082	-0.051	45.091	0.003	0.003	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.010	0.003	41.100	0.001	0.001	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.813	-0.903	43.248	-0.124	-0.124	0.000	0.000	0.000	0.000
81	A	99	PHE	0	-0.019	-0.019	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	100	SER	0	-0.111	-0.068	40.940	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.823	-0.900	41.902	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.804	0.902	40.217	0.123	0.123	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.764	-0.871	44.178	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.030	-0.036	46.532	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.024	-0.003	48.217	0.000	0.000	0.000	0.000	0.000	0.000
88	A	106	THR	0	-0.050	-0.031	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.053	-0.030	41.896	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.010	0.009	44.778	0.002	0.002	0.000	0.000	0.000	0.000
91	A	109	TRP	0	0.089	0.033	41.970	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.902	-0.968	45.293	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.035	-0.009	43.708	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.014	-0.011	40.233	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.032	0.020	41.332	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.032	0.026	42.670	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	MET	0	-0.027	-0.007	39.759	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	116	GLN	0	-0.011	-0.002	35.610	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.051	0.024	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.043	-0.007	41.964	0.001	0.001	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.017	-0.029	37.284	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	120	THR	0	0.012	0.007	35.724	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.019	-0.002	36.301	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.036	-0.025	38.493	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.026	-0.016	33.393	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	124	TYR	0	0.014	0.004	31.918	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	125	ALA	0	0.010	-0.008	32.579	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.059	0.013	34.371	0.004	0.004	0.000	0.000	0.000	0.000
109	A	127	MET	0	-0.041	-0.028	31.746	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.000	-0.017	28.991	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.059	0.028	30.573	0.007	0.007	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.846	-0.923	31.800	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.032	0.011	31.681	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.037	-0.009	26.594	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	133	ILE	0	0.043	0.022	27.025	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.970	-0.978	26.418	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	135	GLY	0	-0.008	-0.012	26.652	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	136	MET	0	-0.002	-0.012	20.867	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	137	VAL	0	0.045	0.036	21.786	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.067	-0.030	22.212	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.015	-0.010	17.320	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	CYS	0	0.019	0.010	17.657	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.955	0.986	17.253	0.178	0.178	0.000	0.000	0.000	0.000
124	A	142	LYS	1	0.868	0.941	18.792	0.200	0.200	0.000	0.000	0.000	0.000
125	A	143	TRP	0	-0.052	-0.044	13.149	0.025	0.025	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.901	0.952	13.233	0.138	0.138	0.000	0.000	0.000	0.000
127	A	145	PRO	0	-0.030	-0.008	11.809	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.815	-0.917	7.445	-1.385	-1.385	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.027	-0.010	9.887	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	VAL	0	-0.040	-0.024	11.708	0.040	0.040	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.020	0.016	13.175	0.024	0.024	0.000	0.000	0.000	0.000
132	A	150	TRP	0	-0.019	-0.021	16.659	0.050	0.050	0.000	0.000	0.000	0.000
133	A	151	GLU	-1	-0.807	-0.900	20.493	-0.325	-0.325	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.039	-0.040	23.723	0.009	0.009	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.009	0.009	25.495	0.022	0.022	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.040	-0.019	24.793	0.023	0.023	0.000	0.000	0.000	0.000
137	A	155	PHE	0	0.054	0.013	24.981	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.016	0.004	25.944	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.036	0.016	20.603	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	158	PRO	0	-0.005	0.036	20.931	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	159	ILE	0	0.086	0.047	21.996	0.012	0.012	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.051	-0.042	21.297	0.013	0.013	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.021	-0.020	17.656	0.007	0.007	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.011	0.018	18.866	0.007	0.007	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.072	-0.053	21.187	0.023	0.023	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.126	-0.064	16.312	0.036	0.036	0.000	0.000	0.000	0.000
147	A	165	GLY	0	-0.008	0.006	17.271	0.014	0.014	0.000	0.000	0.000	0.000
148	A	166	THR	0	-0.077	-0.024	13.099	0.033	0.033	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.037	0.021	10.902	0.033	0.033	0.000	0.000	0.000	0.000
150	A	168	HIS	0	0.016	-0.009	13.991	-0.132	-0.132	0.000	0.000	0.000	0.000
151	A	169	ALA	0	-0.001	0.006	15.440	0.036	0.036	0.000	0.000	0.000	0.000
152	A	170	ARG	1	0.851	0.925	17.155	0.353	0.353	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.026	-0.020	17.984	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	172	LEU	0	-0.022	-0.010	20.616	0.038	0.038	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.049	0.013	23.570	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	174	GLY	0	-0.020	-0.008	26.260	0.008	0.008	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.011	-0.014	28.633	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.735	-0.824	27.353	-0.294	-0.294	0.000	0.000	0.000	0.000
159	A	177	ILE	0	-0.010	-0.021	29.943	0.010	0.010	0.000	0.000	0.000	0.000
160	A	178	THR	0	0.019	0.016	30.486	0.009	0.009	0.000	0.000	0.000	0.000
161	A	179	THR	0	0.055	0.035	28.272	0.012	0.012	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.890	0.950	30.977	0.175	0.175	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.011	0.001	33.857	0.012	0.012	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.757	0.838	31.613	0.185	0.185	0.000	0.000	0.000	0.000
165	A	183	GLN	0	0.024	-0.010	30.156	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.097	-0.059	34.412	0.015	0.015	0.000	0.000	0.000	0.000
167	A	185	PHE	0	-0.006	0.010	36.917	0.007	0.007	0.000	0.000	0.000	0.000
168	A	186	LEU	0	0.001	-0.007	33.237	0.008	0.008	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.041	-0.018	37.474	0.007	0.007	0.000	0.000	0.000	0.000
170	A	188	LEU	0	0.009	0.004	39.132	0.006	0.006	0.000	0.000	0.000	0.000
171	A	189	LEU	0	0.021	0.027	38.629	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	PRO	0	-0.080	-0.057	40.444	0.006	0.006	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.920	-0.944	43.292	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	192	GLN	0	-0.047	-0.012	45.380	0.004	0.004	0.000	0.000	0.000	0.000
175	A	193	PRO	0	-0.024	-0.025	46.746	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.946	-0.992	45.609	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.944	-0.971	46.096	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	196	HIS	0	-0.080	-0.043	47.853	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.845	0.954	42.426	0.080	0.080	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.885	-0.949	41.820	-0.101	-0.101	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.746	-0.870	35.602	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	200	PRO	0	0.036	0.043	37.310	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	201	LEU	0	0.007	0.008	30.863	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.032	0.025	32.793	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.961	-0.966	33.803	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	204	TRP	0	0.030	-0.001	31.009	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.008	0.003	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.020	-0.027	30.602	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	207	TRP	0	0.031	0.029	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	208	THR	0	-0.095	-0.056	29.340	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.039	-0.032	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.929	-0.959	29.240	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	211	LYS	1	0.866	0.942	31.475	0.154	0.154	0.000	0.000	0.000	0.000
194	A	212	TYR	0	-0.073	-0.037	26.626	0.007	0.007	0.000	0.000	0.000	0.000
195	A	213	GLY	0	-0.038	-0.027	27.176	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.021	0.003	25.484	0.005	0.005	0.000	0.000	0.000	0.000
197	A	215	PRO	0	-0.011	0.006	23.253	0.016	0.016	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.024	0.002	26.303	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.004	-0.004	27.351	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.865	-0.934	24.917	-0.196	-0.196	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.792	-0.898	26.882	-0.203	-0.203	0.000	0.000	0.000	0.000
202	A	220	GLU	-1	-0.928	-0.959	20.629	-0.339	-0.339	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.051	-0.027	22.621	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	222	VAL	0	-0.039	-0.015	24.681	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	223	VAL	0	-0.004	-0.015	23.882	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	224	GLY	0	0.012	0.004	20.228	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	225	GLN	0	0.048	0.034	15.713	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	226	TRP	0	-0.056	-0.051	11.846	0.034	0.034	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.007	0.004	18.394	0.002	0.002	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.002	0.009	15.652	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	229	ASP	-1	-0.805	-0.933	19.382	-0.307	-0.307	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.055	-0.010	22.195	0.003	0.003	0.000	0.000	0.000	0.000
213	A	231	ALA	0	0.000	0.004	23.189	0.033	0.033	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.024	0.007	25.949	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	233	ALA	0	0.061	0.015	26.612	0.008	0.008	0.000	0.000	0.000	0.000
216	A	234	ALA	0	0.031	0.023	27.911	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.053	-0.013	30.063	0.012	0.012	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.835	0.927	23.525	0.336	0.336	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.064	-0.038	30.021	0.018	0.018	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.930	-0.959	30.011	-0.200	-0.200	0.000	0.000	0.000	0.000
221	A	239	THR	0	-0.041	-0.034	27.645	0.007	0.007	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.044	0.029	27.827	0.005	0.005	0.000	0.000	0.000	0.000
223	A	241	LEU	0	-0.001	0.007	23.741	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	242	LYS	1	0.966	0.975	16.617	0.430	0.430	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.001	0.001	20.254	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.045	-0.018	15.142	0.008	0.008	0.000	0.000	0.000	0.000
227	A	245	GLY	0	0.015	0.015	18.515	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	246	MET	0	-0.015	-0.012	17.525	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.958	0.973	19.376	0.354	0.354	0.000	0.000	0.000	0.000
230	A	248	TYR	0	-0.017	-0.039	20.297	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	249	VAL	0	-0.048	-0.041	19.623	0.025	0.025	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.823	-0.896	22.789	-0.266	-0.266	0.000	0.000	0.000	0.000
233	A	251	TYR	0	-0.003	-0.010	23.663	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	252	ASN	0	0.006	0.000	25.738	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	253	GLY	0	0.029	0.023	27.976	0.018	0.018	0.000	0.000	0.000	0.000
236	A	254	PRO	0	-0.037	-0.030	29.220	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	255	SER	0	0.004	0.013	30.210	0.008	0.008	0.000	0.000	0.000	0.000
238	A	256	VAL	0	0.004	-0.005	32.015	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	VAL	0	-0.007	-0.004	33.310	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	PRO	0	-0.011	0.003	35.969	0.006	0.006	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.898	-0.973	39.564	-0.068	-0.068	0.000	0.000	0.000	0.000
242	A	260	TRP	0	-0.011	-0.016	41.416	0.002	0.002	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.072	-0.020	36.291	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.068	-0.024	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	ASP	-1	-0.904	-0.951	39.533	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-1.007	-0.992	41.137	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	265	PRO	0	-0.075	-0.048	41.399	0.002	0.002	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.861	-0.911	44.419	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.879	0.952	47.943	0.066	0.066	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.836	0.917	45.765	0.071	0.071	0.000	0.000	0.000	0.000
251	A	269	ARG	1	0.908	0.959	40.952	0.095	0.095	0.000	0.000	0.000	0.000
252	A	270	VAL	0	0.022	0.010	43.421	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	271	CYS	0	-0.035	-0.003	38.990	0.001	0.001	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.010	0.008	41.953	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	273	THR	0	-0.010	-0.021	38.321	0.000	0.000	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.031	0.021	40.073	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	285	GLN	0	0.041	0.002	48.058	0.004	0.004	0.000	0.000	0.000	0.000
258	A	286	VAL	0	0.007	0.008	49.606	0.001	0.001	0.000	0.000	0.000	0.000
259	A	287	SER	0	-0.041	-0.029	52.362	0.003	0.003	0.000	0.000	0.000	0.000
260	A	288	ILE	0	0.001	-0.001	54.059	0.002	0.002	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.839	-0.921	48.476	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.864	-0.953	52.296	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	291	LEU	0	-0.044	-0.015	49.053	0.002	0.002	0.000	0.000	0.000	0.000
264	A	292	LEU	0	-0.020	-0.023	49.453	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	293	GLY	0	0.054	0.027	52.403	0.001	0.001	0.000	0.000	0.000	0.000
266	A	294	ALA	0	-0.015	0.007	53.328	0.002	0.002	0.000	0.000	0.000	0.000
267	A	295	VAL	0	-0.041	-0.033	48.534	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.043	0.021	51.689	0.000	0.000	0.000	0.000	0.000	0.000
269	A	297	ASP	-1	-0.942	-0.955	54.073	-0.060	-0.060	0.000	0.000	0.000	0.000
270	A	298	VAL	0	-0.075	-0.033	49.636	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.795	-0.893	52.637	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	300	ALA	0	-0.098	-0.076	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.836	-0.917	46.272	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	302	ILE	0	0.032	0.012	46.848	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	303	ILE	0	-0.034	-0.028	42.246	0.002	0.002	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.029	0.018	43.847	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	305	THR	0	-0.061	-0.040	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	306	PHE	0	0.038	0.008	42.741	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	307	ASP	-1	-0.852	-0.929	44.043	-0.104	-0.104	0.000	0.000	0.000	0.000
280	A	308	ALA	0	-0.033	-0.041	46.554	0.002	0.002	0.000	0.000	0.000	0.000
281	A	309	GLN	0	-0.093	-0.036	48.484	0.003	0.003	0.000	0.000	0.000	0.000
282	A	310	GLN	0	-0.006	-0.015	45.628	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	311	LEU	0	-0.020	-0.009	49.440	0.001	0.001	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.883	-0.929	52.080	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	313	GLY	0	-0.039	-0.021	54.915	0.003	0.003	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.002	-0.029	53.637	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	ALA	0	0.000	-0.013	56.594	0.001	0.001	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.121	-0.069	59.310	0.002	0.002	0.000	0.000	0.000	0.000
289	A	317	ILE	0	0.008	0.066	54.493	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	PRO	0	-0.045	-0.027	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.909	-0.953	54.586	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	320	ASN	0	-0.022	-0.005	52.610	0.000	0.000	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.038	-0.006	49.827	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	322	ARG	1	0.932	0.976	46.243	0.081	0.081	0.000	0.000	0.000	0.000
295	A	323	THR	0	0.010	0.015	47.043	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	324	VAL	0	-0.068	-0.041	42.100	0.003	0.003	0.000	0.000	0.000	0.000
297	A	325	GLY	0	0.077	0.057	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	326	PHE	0	-0.040	-0.027	37.786	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.003	0.016	37.386	0.002	0.002	0.000	0.000	0.000	0.000
300	A	328	PRO	0	-0.006	-0.014	32.081	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.083	0.038	32.648	0.007	0.007	0.000	0.000	0.000	0.000
302	A	330	HIS	0	-0.058	-0.032	28.820	0.013	0.013	0.000	0.000	0.000	0.000
303	A	331	ALA	0	-0.008	0.001	30.872	0.001	0.001	0.000	0.000	0.000	0.000
304	A	332	LEU	0	0.032	0.020	33.337	0.009	0.009	0.000	0.000	0.000	0.000
305	A	333	LEU	0	0.012	0.011	33.504	0.007	0.007	0.000	0.000	0.000	0.000
306	A	334	PRO	0	-0.034	-0.011	32.035	0.006	0.006	0.000	0.000	0.000	0.000
307	A	335	THR	0	-0.065	-0.038	34.725	0.009	0.009	0.000	0.000	0.000	0.000
308	A	336	CYS	0	-0.060	-0.030	38.126	0.008	0.008	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.017	-0.002	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	338	ALA	0	-0.013	-0.017	41.030	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.016	-0.002	37.469	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.022	0.015	40.792	0.001	0.001	0.000	0.000	0.000	0.000
313	A	341	HIS	0	0.009	0.005	36.109	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	342	HIS	0	0.112	0.057	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	343	GLY	0	0.010	0.000	37.322	0.000	0.000	0.000	0.000	0.000	0.000
316	A	344	GLY	0	0.014	0.013	34.751	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	345	PRO	0	0.006	-0.008	29.380	0.001	0.001	0.000	0.000	0.000	0.000
318	A	346	GLY	0	0.059	0.042	29.513	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.007	-0.002	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	348	TRP	0	0.048	0.018	29.610	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	349	HIS	0	-0.029	-0.028	26.884	0.006	0.006	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.024	0.001	29.322	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	351	ALA	0	0.009	0.005	30.261	0.006	0.006	0.000	0.000	0.000	0.000
324	A	352	ALA	0	-0.021	-0.004	30.440	0.007	0.007	0.000	0.000	0.000	0.000
325	A	353	ILE	0	0.008	0.003	25.030	0.006	0.006	0.000	0.000	0.000	0.000
326	A	354	HIS	0	-0.052	-0.031	29.194	0.009	0.009	0.000	0.000	0.000	0.000
327	A	355	GLY	0	-0.027	-0.002	32.045	0.012	0.012	0.000	0.000	0.000	0.000
328	A	356	VAL	0	-0.039	-0.005	34.389	0.011	0.011	0.000	0.000	0.000	0.000
329	A	357	PRO	0	-0.031	-0.023	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	358	GLN	0	0.039	0.011	34.712	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	359	VAL	0	-0.007	-0.001	39.896	0.004	0.004	0.000	0.000	0.000	0.000
332	A	360	ILE	0	-0.035	-0.016	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	LEU	0	-0.005	-0.017	41.454	0.006	0.006	0.000	0.000	0.000	0.000
334	A	362	PRO	0	0.006	0.017	40.653	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.901	-0.968	41.631	-0.129	-0.129	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.003	0.014	39.690	0.002	0.002	0.000	0.000	0.000	0.000
337	A	365	TRP	0	0.046	0.009	36.411	0.001	0.001	0.000	0.000	0.000	0.000
338	A	366	ASP	-1	-0.937	-0.986	34.275	-0.186	-0.186	0.000	0.000	0.000	0.000
339	A	367	THR	0	0.015	0.011	35.759	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	368	GLY	0	0.073	0.046	37.600	0.001	0.001	0.000	0.000	0.000	0.000
341	A	369	VAL	0	0.003	-0.003	35.789	0.002	0.002	0.000	0.000	0.000	0.000
342	A	370	ARG	1	0.923	0.972	29.306	0.237	0.237	0.000	0.000	0.000	0.000
343	A	371	ALA	0	0.018	-0.006	35.985	0.001	0.001	0.000	0.000	0.000	0.000
344	A	372	GLN	0	0.000	0.012	39.034	0.005	0.005	0.000	0.000	0.000	0.000
345	A	373	ARG	1	0.870	0.920	33.292	0.179	0.179	0.000	0.000	0.000	0.000
346	A	374	THR	0	-0.022	-0.017	35.801	0.003	0.003	0.000	0.000	0.000	0.000
347	A	375	GLN	0	0.024	0.019	37.408	0.008	0.008	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.954	-0.983	39.681	-0.127	-0.127	0.000	0.000	0.000	0.000
349	A	377	PHE	0	-0.062	-0.022	34.099	0.004	0.004	0.000	0.000	0.000	0.000
350	A	378	GLY	0	-0.008	-0.005	38.831	0.004	0.004	0.000	0.000	0.000	0.000
351	A	379	ALA	0	-0.046	-0.023	36.887	0.003	0.003	0.000	0.000	0.000	0.000
352	A	380	GLY	0	0.014	-0.012	38.834	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	381	ILE	0	-0.053	-0.023	41.445	0.004	0.004	0.000	0.000	0.000	0.000
354	A	382	ALA	0	-0.010	0.008	42.257	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	383	LEU	0	-0.038	-0.022	43.765	0.005	0.005	0.000	0.000	0.000	0.000
356	A	384	PRO	0	0.043	0.014	45.731	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	385	VAL	0	0.026	0.026	46.138	0.005	0.005	0.000	0.000	0.000	0.000
358	A	386	PRO	0	-0.053	-0.039	47.508	0.004	0.004	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.938	-0.972	50.465	-0.084	-0.084	0.000	0.000	0.000	0.000
360	A	388	LEU	0	-0.041	0.008	48.738	0.003	0.003	0.000	0.000	0.000	0.000
361	A	389	THR	0	-0.058	-0.023	51.561	0.004	0.004	0.000	0.000	0.000	0.000
362	A	390	PRO	0	0.029	-0.005	53.369	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	391	ASP	-1	-0.807	-0.895	54.383	-0.065	-0.065	0.000	0.000	0.000	0.000
364	A	392	GLN	0	0.061	0.019	51.426	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	393	LEU	0	0.033	0.048	47.809	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	394	ARG	1	0.777	0.867	50.207	0.063	0.063	0.000	0.000	0.000	0.000
367	A	395	GLU	-1	-0.800	-0.876	52.315	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	396	SER	0	-0.035	-0.039	47.435	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	397	VAL	0	-0.012	-0.019	46.849	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.804	0.895	48.134	0.067	0.067	0.000	0.000	0.000	0.000
371	A	399	ARG	1	0.854	0.929	48.185	0.086	0.086	0.000	0.000	0.000	0.000
372	A	400	VAL	0	-0.020	-0.014	43.282	0.000	0.000	0.000	0.000	0.000	0.000
373	A	401	LEU	0	-0.032	-0.012	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	402	ASP	-1	-0.834	-0.919	47.064	-0.068	-0.068	0.000	0.000	0.000	0.000
375	A	403	ASP	-1	-0.861	-0.927	47.429	-0.079	-0.079	0.000	0.000	0.000	0.000
376	A	404	PRO	0	-0.063	-0.042	45.287	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	405	ALA	0	-0.017	0.004	43.627	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	406	HIS	0	0.089	0.032	42.083	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	407	ARG	1	0.936	0.971	40.062	0.083	0.083	0.000	0.000	0.000	0.000
380	A	408	ALA	0	-0.005	0.002	38.659	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	409	GLY	0	-0.011	-0.011	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.048	0.005	35.887	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	411	ALA	0	-0.048	-0.025	34.307	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	412	ARG	1	0.910	0.982	33.342	0.117	0.117	0.000	0.000	0.000	0.000
385	A	413	MET	0	0.009	0.014	31.612	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.915	0.969	29.771	0.150	0.150	0.000	0.000	0.000	0.000
387	A	415	ASP	-1	-0.943	-0.984	28.452	-0.167	-0.167	0.000	0.000	0.000	0.000
388	A	416	ASP	-1	-0.954	-0.975	27.714	-0.205	-0.205	0.000	0.000	0.000	0.000
389	A	417	MET	0	-0.069	-0.024	25.203	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	418	LEU	0	-0.107	-0.062	23.699	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	419	ALA	0	-0.018	0.005	23.393	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	420	GLU	-1	-0.843	-0.912	20.669	-0.409	-0.409	0.000	0.000	0.000	0.000
393	A	421	PRO	0	0.007	0.021	15.468	0.009	0.009	0.000	0.000	0.000	0.000
394	A	422	SER	0	-0.051	-0.022	16.038	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	423	PRO	0	0.023	-0.016	15.021	-0.092	-0.092	0.000	0.000	0.000	0.000
396	A	424	ALA	0	-0.012	-0.008	12.376	-0.159	-0.159	0.000	0.000	0.000	0.000
397	A	425	GLU	-1	-0.835	-0.915	10.802	-0.700	-0.700	0.000	0.000	0.000	0.000
398	A	426	VAL	0	-0.008	-0.009	11.241	-0.175	-0.175	0.000	0.000	0.000	0.000
399	A	427	VAL	0	-0.023	-0.001	6.871	-0.150	-0.150	0.000	0.000	0.000	0.000
400	A	428	GLY	0	0.043	0.027	6.594	-0.666	-0.666	0.000	0.000	0.000	0.000
401	A	429	ILE	0	0.028	0.017	7.674	-0.114	-0.114	0.000	0.000	0.000	0.000
402	A	430	CYS	0	-0.061	-0.015	9.912	0.217	0.217	0.000	0.000	0.000	0.000
403	A	431	GLU	-1	-0.882	-0.951	2.051	-32.232	-28.572	6.657	-5.865	-4.451	-0.075
404	A	432	GLU	-1	-0.950	-0.985	6.267	-0.513	-0.513	0.000	0.000	0.000	0.000
405	A	433	LEU	0	-0.080	-0.040	7.760	0.529	0.529	0.000	0.000	0.000	0.000
406	A	434	ALA	0	-0.054	-0.033	7.579	0.279	0.279	0.000	0.000	0.000	0.000
407	A	435	ALA	0	-0.041	0.002	6.607	0.297	0.297	0.000	0.000	0.000	0.000
408	A	436	GLY	0	-0.055	-0.025	8.613	0.184	0.184	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER)