FMO DATABASE

FMODB ID: M3KGZ

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6801714.672247
FMO2-HF: Nuclear repulsion	6645486.620743
FMO2-HF: Total energy	-156228.051505
FMO2-MP2: Total energy	-156684.103304

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.
-34.356	-31.408	10.784	-7.931	-5.801	-0.086

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 : -0.086 / q_NPA : -0.055

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	-0.002	0.025	3.829	-0.028	1.348	-0.005	-0.617	-0.754	0.001
4	A	22	ARG	1	0.754	0.869	6.264	1.404	1.404	0.000	0.000	0.000	0.000
5	A	23	VAL	0	0.035	0.017	9.577	0.072	0.072	0.000	0.000	0.000	0.000
6	A	24	VAL	0	-0.039	-0.031	11.958	0.194	0.194	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.031	0.014	13.524	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.042	-0.033	18.021	0.069	0.069	0.000	0.000	0.000	0.000
9	A	27	SER	0	0.032	-0.001	21.423	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	28	MET	0	0.015	0.035	24.702	0.016	0.016	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.013	0.001	28.319	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	30	SER	0	0.009	-0.029	29.553	0.022	0.022	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.901	0.942	29.305	0.177	0.177	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.011	-0.019	29.373	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	33	HIS	0	0.025	0.023	27.682	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	34	LEU	0	0.038	0.029	23.135	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	35	PHE	0	-0.002	-0.021	23.601	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.043	0.036	23.885	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	37	LEU	0	-0.020	-0.013	19.617	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	38	VAL	0	-0.042	-0.008	18.743	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.026	0.004	18.690	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.027	0.016	13.384	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.022	0.015	14.017	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.054	-0.055	13.999	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.015	0.004	13.109	0.015	0.015	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.051	0.009	8.331	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	ARG	1	0.859	0.932	9.408	0.414	0.414	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.063	-0.019	11.813	0.124	0.124	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.033	-0.013	7.074	0.218	0.218	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.026	-0.003	7.053	0.216	0.216	0.000	0.000	0.000	0.000
31	A	49	HIS	0	0.035	0.032	3.335	1.220	1.630	0.001	-0.107	-0.304	0.000
32	A	50	GLU	-1	-0.805	-0.889	8.445	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	51	VAL	0	-0.001	0.011	11.380	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.766	0.874	13.937	0.745	0.745	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.052	0.024	17.427	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.019	-0.002	19.372	0.055	0.055	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.035	0.019	22.003	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.019	0.004	25.622	0.008	0.008	0.000	0.000	0.000	0.000
39	A	57	PRO	0	-0.040	-0.028	29.336	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	58	ALA	0	0.051	0.054	31.012	0.001	0.001	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.024	-0.002	25.961	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.039	-0.050	27.495	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	61	GLU	-1	-0.912	-0.959	27.831	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.796	-0.888	28.414	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.048	-0.016	22.566	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	64	THR	0	-0.034	-0.018	24.223	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.037	-0.011	25.970	0.005	0.005	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.011	0.005	23.242	0.007	0.007	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.007	0.001	22.371	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.043	-0.016	17.868	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.017	-0.009	18.984	0.027	0.027	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.032	0.025	20.660	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	71	VAL	0	-0.048	-0.033	19.809	0.018	0.018	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.020	0.022	23.066	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.062	-0.032	23.880	0.013	0.013	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.038	0.021	27.059	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.033	-0.030	30.389	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.797	-0.901	33.429	-0.193	-0.193	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.009	0.000	35.146	0.007	0.007	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.876	-0.938	37.314	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	79	LEU	0	0.020	0.005	36.477	0.004	0.004	0.000	0.000	0.000	0.000
62	A	80	VAL	0	0.006	0.007	40.895	0.005	0.005	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.867	-0.920	44.044	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.056	0.025	42.253	0.003	0.003	0.000	0.000	0.000	0.000
65	A	83	MET	0	-0.037	-0.008	40.292	0.004	0.004	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.045	-0.044	45.035	0.005	0.005	0.000	0.000	0.000	0.000
67	A	85	HIS	0	-0.091	-0.038	48.311	0.008	0.008	0.000	0.000	0.000	0.000
68	A	86	ALA	0	-0.037	-0.019	46.125	0.003	0.003	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.022	-0.007	44.123	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	HIS	1	0.867	0.938	44.945	0.090	0.090	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.857	-0.932	46.978	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.010	-0.017	42.226	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.029	-0.009	42.780	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.888	-0.943	44.406	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	93	TYR	0	-0.026	0.001	42.497	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	VAL	0	0.007	0.007	40.178	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.867	0.926	43.196	0.109	0.109	0.000	0.000	0.000	0.000
78	A	96	SER	0	-0.080	-0.037	45.037	0.003	0.003	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.002	0.003	41.335	0.002	0.002	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.789	-0.887	43.068	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	99	PHE	0	0.007	-0.005	37.316	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	SER	0	-0.120	-0.085	40.913	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.812	-0.900	41.873	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.822	0.914	40.056	0.120	0.120	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.794	-0.885	44.087	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.015	-0.029	46.437	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.013	0.000	48.121	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	THR	0	-0.053	-0.023	44.382	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.045	-0.029	41.523	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.021	0.001	44.680	0.001	0.001	0.000	0.000	0.000	0.000
91	A	109	TRP	0	0.071	0.021	41.588	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.899	-0.963	45.186	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.042	-0.011	43.905	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.001	-0.005	40.222	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.014	0.009	41.219	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.040	0.029	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	MET	0	-0.037	-0.015	39.531	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	116	GLN	0	-0.006	0.002	35.448	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.042	0.035	39.054	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.030	-0.001	41.841	0.000	0.000	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.021	-0.020	37.120	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	120	THR	0	0.009	-0.002	35.115	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.013	-0.005	36.169	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.045	-0.034	38.357	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.020	-0.019	33.314	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	124	TYR	0	-0.004	-0.001	31.976	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	125	ALA	0	0.022	-0.007	32.443	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.062	0.012	34.236	0.004	0.004	0.000	0.000	0.000	0.000
109	A	127	MET	0	-0.044	-0.026	31.406	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	128	SER	0	-0.003	-0.014	29.131	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.061	0.026	30.434	0.007	0.007	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.858	-0.925	31.696	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.012	-0.026	31.582	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.007	0.009	26.865	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	133	ILE	0	0.045	0.025	26.932	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.897	-0.932	26.320	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	135	GLY	0	-0.007	-0.011	26.563	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	136	MET	0	0.002	-0.003	21.122	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	137	VAL	0	0.049	0.042	21.692	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.048	-0.024	22.128	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.022	-0.012	17.315	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	CYS	0	0.023	0.012	17.571	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.940	0.972	17.173	0.188	0.188	0.000	0.000	0.000	0.000
124	A	142	LYS	1	0.844	0.931	18.729	0.223	0.223	0.000	0.000	0.000	0.000
125	A	143	TRP	0	-0.068	-0.049	13.128	0.021	0.021	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.906	0.960	13.308	0.173	0.173	0.000	0.000	0.000	0.000
127	A	145	PRO	0	-0.015	-0.003	11.733	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.805	-0.903	7.541	-1.539	-1.539	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.029	-0.012	9.638	0.011	0.011	0.000	0.000	0.000	0.000
130	A	148	VAL	0	-0.037	-0.026	11.573	0.041	0.041	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.019	0.018	12.928	0.028	0.028	0.000	0.000	0.000	0.000
132	A	150	TRP	0	-0.032	-0.032	16.526	0.049	0.049	0.000	0.000	0.000	0.000
133	A	151	GLU	-1	-0.791	-0.881	20.359	-0.324	-0.324	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.035	-0.030	23.592	0.006	0.006	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.011	0.000	25.370	0.021	0.021	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.043	-0.029	24.691	0.025	0.025	0.000	0.000	0.000	0.000
137	A	155	PHE	0	0.056	0.010	24.845	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.007	0.004	25.856	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.042	0.012	20.540	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	158	PRO	0	0.009	0.041	20.800	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	159	ILE	0	0.068	0.039	21.869	0.011	0.011	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.044	-0.033	21.272	0.012	0.012	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.010	-0.007	17.572	0.005	0.005	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.021	0.023	18.749	0.006	0.006	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.065	-0.051	21.097	0.024	0.024	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.144	-0.084	16.373	0.035	0.035	0.000	0.000	0.000	0.000
147	A	165	GLY	0	-0.005	0.008	17.191	0.011	0.011	0.000	0.000	0.000	0.000
148	A	166	THR	0	-0.082	-0.024	12.830	0.034	0.034	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.032	0.024	10.845	0.029	0.029	0.000	0.000	0.000	0.000
150	A	168	HIS	0	0.003	-0.002	13.879	-0.139	-0.139	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.003	0.008	15.273	0.041	0.041	0.000	0.000	0.000	0.000
152	A	170	ARG	1	0.834	0.902	17.038	0.348	0.348	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.030	-0.024	17.902	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	172	LEU	0	-0.006	-0.001	20.597	0.036	0.036	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.052	0.012	23.574	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.004	0.008	26.266	0.008	0.008	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.014	-0.011	28.630	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.713	-0.794	27.146	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	177	ILE	0	0.002	-0.016	29.839	0.009	0.009	0.000	0.000	0.000	0.000
160	A	178	THR	0	0.029	0.020	30.422	0.010	0.010	0.000	0.000	0.000	0.000
161	A	179	THR	0	0.012	-0.001	28.214	0.009	0.009	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.878	0.954	30.872	0.167	0.167	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.013	-0.006	33.760	0.011	0.011	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.766	0.837	31.443	0.185	0.185	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.008	-0.028	30.491	0.003	0.003	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.091	-0.056	34.318	0.015	0.015	0.000	0.000	0.000	0.000
167	A	185	PHE	0	0.016	0.019	36.810	0.007	0.007	0.000	0.000	0.000	0.000
168	A	186	LEU	0	0.000	-0.005	33.039	0.008	0.008	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.038	-0.019	37.378	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	LEU	0	0.000	0.000	39.045	0.006	0.006	0.000	0.000	0.000	0.000
171	A	189	LEU	0	0.014	0.022	38.657	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	PRO	0	-0.067	-0.049	40.356	0.005	0.005	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.932	-0.949	43.208	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	192	GLN	0	-0.046	-0.009	45.394	0.005	0.005	0.000	0.000	0.000	0.000
175	A	193	PRO	0	-0.029	-0.026	46.656	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.890	-0.954	45.214	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.943	-0.975	45.999	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	196	HIS	0	-0.082	-0.046	47.749	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.795	0.929	42.506	0.078	0.078	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.854	-0.943	41.716	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.754	-0.875	35.438	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	200	PRO	0	0.031	0.037	37.196	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	201	LEU	0	0.007	0.006	30.881	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.033	0.021	32.681	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.967	-0.966	33.688	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	204	TRP	0	0.011	0.004	30.943	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.012	0.004	28.460	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.028	-0.030	30.483	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	207	TRP	0	0.038	0.024	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	THR	0	-0.099	-0.061	29.427	0.002	0.002	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.032	-0.027	25.730	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.913	-0.955	29.150	-0.111	-0.111	0.000	0.000	0.000	0.000
193	A	211	LYS	1	0.807	0.907	31.510	0.163	0.163	0.000	0.000	0.000	0.000
194	A	212	TYR	0	-0.072	-0.040	26.562	0.007	0.007	0.000	0.000	0.000	0.000
195	A	213	GLY	0	-0.041	-0.031	27.095	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.020	0.004	25.399	0.005	0.005	0.000	0.000	0.000	0.000
197	A	215	PRO	0	-0.012	0.005	23.030	0.017	0.017	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.019	0.000	26.206	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.016	0.001	27.253	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.840	-0.927	25.143	-0.198	-0.198	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.786	-0.874	26.778	-0.207	-0.207	0.000	0.000	0.000	0.000
202	A	220	GLU	-1	-0.913	-0.946	20.208	-0.357	-0.357	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.048	-0.030	22.512	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	222	VAL	0	-0.028	-0.008	24.567	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	223	VAL	0	-0.006	-0.013	24.139	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	224	GLY	0	0.011	0.002	20.118	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	225	GLN	0	-0.003	-0.006	15.638	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	226	TRP	0	-0.048	-0.049	11.476	0.043	0.043	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.003	0.006	18.304	0.002	0.002	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.007	0.013	15.596	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	ASP	-1	-0.788	-0.917	19.371	-0.296	-0.296	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.037	-0.008	22.131	0.006	0.006	0.000	0.000	0.000	0.000
213	A	231	ALA	0	-0.035	-0.012	23.195	0.031	0.031	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.021	0.004	25.945	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	233	ALA	0	0.049	0.011	26.521	0.007	0.007	0.000	0.000	0.000	0.000
216	A	234	ALA	0	0.025	0.023	27.898	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.050	-0.014	30.037	0.011	0.011	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.802	0.927	23.328	0.324	0.324	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.085	-0.046	30.007	0.018	0.018	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.932	-0.964	29.932	-0.193	-0.193	0.000	0.000	0.000	0.000
221	A	239	THR	0	0.013	0.008	27.552	0.005	0.005	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.030	0.019	27.760	0.005	0.005	0.000	0.000	0.000	0.000
223	A	241	LEU	0	-0.002	0.010	23.556	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	242	LYS	1	0.948	0.972	16.722	0.406	0.406	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.003	-0.004	20.176	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.043	-0.017	15.126	0.009	0.009	0.000	0.000	0.000	0.000
227	A	245	GLY	0	0.029	0.013	18.471	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	246	MET	0	-0.027	-0.017	17.488	-0.092	-0.092	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.951	0.971	19.380	0.329	0.329	0.000	0.000	0.000	0.000
230	A	248	TYR	0	-0.010	-0.040	20.317	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	249	VAL	0	-0.057	-0.047	19.869	0.025	0.025	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.813	-0.873	22.821	-0.262	-0.262	0.000	0.000	0.000	0.000
233	A	251	TYR	0	-0.001	-0.006	23.700	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.017	-0.012	25.776	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	253	GLY	0	0.052	0.033	28.017	0.018	0.018	0.000	0.000	0.000	0.000
236	A	254	PRO	0	-0.040	-0.034	29.267	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	SER	0	0.011	0.022	30.196	0.008	0.008	0.000	0.000	0.000	0.000
238	A	256	VAL	0	-0.003	-0.011	32.069	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	VAL	0	0.003	-0.002	33.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	PRO	0	-0.006	0.000	36.024	0.006	0.006	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.902	-0.962	39.619	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	260	TRP	0	-0.009	-0.021	41.495	0.003	0.003	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.071	-0.019	36.938	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.081	-0.032	37.945	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	ASP	-1	-0.919	-0.958	39.586	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.988	-0.980	41.164	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	265	PRO	0	-0.055	-0.036	41.454	0.002	0.002	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.899	-0.936	44.464	-0.052	-0.052	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.873	0.946	47.984	0.062	0.062	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.793	0.877	45.793	0.066	0.066	0.000	0.000	0.000	0.000
251	A	269	ARG	1	0.870	0.920	40.915	0.090	0.090	0.000	0.000	0.000	0.000
252	A	270	VAL	0	0.020	0.010	43.474	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	271	CYS	0	-0.007	0.003	39.799	0.001	0.001	0.000	0.000	0.000	0.000
254	A	272	LEU	0	-0.011	-0.002	41.982	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	273	THR	0	0.012	-0.002	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.039	0.025	40.397	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	285	GLN	0	0.024	-0.009	48.088	0.004	0.004	0.000	0.000	0.000	0.000
258	A	286	VAL	0	0.017	0.011	49.623	0.001	0.001	0.000	0.000	0.000	0.000
259	A	287	SER	0	-0.033	-0.022	52.557	0.002	0.002	0.000	0.000	0.000	0.000
260	A	288	ILE	0	-0.008	-0.006	54.087	0.002	0.002	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.835	-0.919	48.390	-0.092	-0.092	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.854	-0.943	52.323	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	291	LEU	0	-0.036	-0.013	49.040	0.002	0.002	0.000	0.000	0.000	0.000
264	A	292	LEU	0	-0.013	-0.017	49.285	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	293	GLY	0	0.039	0.022	52.433	0.001	0.001	0.000	0.000	0.000	0.000
266	A	294	ALA	0	-0.013	0.005	53.443	0.001	0.001	0.000	0.000	0.000	0.000
267	A	295	VAL	0	-0.034	-0.032	48.654	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.037	0.014	51.716	0.000	0.000	0.000	0.000	0.000	0.000
269	A	297	ASP	-1	-0.932	-0.949	54.104	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	298	VAL	0	-0.074	-0.037	49.766	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.796	-0.877	52.545	-0.062	-0.062	0.000	0.000	0.000	0.000
272	A	300	ALA	0	-0.085	-0.059	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.764	-0.853	45.999	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	302	ILE	0	0.023	0.005	46.892	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	303	ILE	0	-0.029	-0.020	42.129	0.002	0.002	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.022	0.013	43.883	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	305	THR	0	-0.046	-0.043	39.463	0.003	0.003	0.000	0.000	0.000	0.000
278	A	306	PHE	0	0.027	0.007	42.778	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	307	ASP	-1	-0.840	-0.928	44.139	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	308	ALA	0	-0.035	-0.041	46.595	0.002	0.002	0.000	0.000	0.000	0.000
281	A	309	GLN	0	-0.091	-0.040	48.604	0.003	0.003	0.000	0.000	0.000	0.000
282	A	310	GLN	0	-0.011	-0.016	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	311	LEU	0	-0.025	-0.019	49.476	0.001	0.001	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.884	-0.925	52.117	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	313	GLY	0	-0.043	-0.019	54.954	0.003	0.003	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.023	-0.013	53.718	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	ALA	0	0.006	-0.007	56.629	0.001	0.001	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.115	-0.063	59.359	0.002	0.002	0.000	0.000	0.000	0.000
289	A	317	ILE	0	0.002	0.034	54.856	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	PRO	0	-0.037	-0.022	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.914	-0.951	54.629	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	320	ASN	0	-0.020	-0.007	52.368	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.041	-0.011	49.786	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	322	ARG	1	0.865	0.931	46.436	0.076	0.076	0.000	0.000	0.000	0.000
295	A	323	THR	0	0.005	0.014	47.122	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	324	VAL	0	-0.055	-0.037	42.695	0.003	0.003	0.000	0.000	0.000	0.000
297	A	325	GLY	0	0.074	0.057	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	326	PHE	0	-0.043	-0.028	37.802	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.010	0.015	37.428	0.002	0.002	0.000	0.000	0.000	0.000
300	A	328	PRO	0	-0.010	-0.016	32.103	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.067	0.036	32.632	0.007	0.007	0.000	0.000	0.000	0.000
302	A	330	HIS	0	-0.070	-0.055	28.879	0.015	0.015	0.000	0.000	0.000	0.000
303	A	331	ALA	0	-0.010	0.001	30.912	0.002	0.002	0.000	0.000	0.000	0.000
304	A	332	LEU	0	0.031	0.022	33.382	0.009	0.009	0.000	0.000	0.000	0.000
305	A	333	LEU	0	0.026	0.008	33.593	0.007	0.007	0.000	0.000	0.000	0.000
306	A	334	PRO	0	-0.038	-0.014	32.015	0.006	0.006	0.000	0.000	0.000	0.000
307	A	335	THR	0	-0.050	-0.020	34.763	0.009	0.009	0.000	0.000	0.000	0.000
308	A	336	CYS	0	-0.062	-0.029	38.161	0.008	0.008	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.008	-0.001	39.240	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	338	ALA	0	-0.017	-0.016	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.023	-0.010	37.427	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.021	0.018	40.817	0.000	0.000	0.000	0.000	0.000	0.000
313	A	341	HIS	0	-0.005	-0.007	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	342	HIS	0	0.111	0.065	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	343	GLY	0	0.013	0.001	37.332	0.000	0.000	0.000	0.000	0.000	0.000
316	A	344	GLY	0	0.017	0.010	34.774	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	345	PRO	0	0.006	-0.010	29.334	0.001	0.001	0.000	0.000	0.000	0.000
318	A	346	GLY	0	0.061	0.044	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.011	-0.003	30.585	0.001	0.001	0.000	0.000	0.000	0.000
320	A	348	TRP	0	0.056	0.020	29.511	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	349	HIS	0	-0.027	-0.032	26.886	0.010	0.010	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.033	0.005	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	351	ALA	0	-0.003	0.006	30.287	0.007	0.007	0.000	0.000	0.000	0.000
324	A	352	ALA	0	-0.019	0.000	30.417	0.008	0.008	0.000	0.000	0.000	0.000
325	A	353	ILE	0	0.020	0.005	25.404	0.006	0.006	0.000	0.000	0.000	0.000
326	A	354	HIS	0	-0.074	-0.045	29.215	0.007	0.007	0.000	0.000	0.000	0.000
327	A	355	GLY	0	-0.028	-0.002	32.071	0.012	0.012	0.000	0.000	0.000	0.000
328	A	356	VAL	0	-0.034	-0.004	34.409	0.010	0.010	0.000	0.000	0.000	0.000
329	A	357	PRO	0	-0.036	-0.025	36.930	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	358	GLN	0	0.020	0.011	34.153	0.001	0.001	0.000	0.000	0.000	0.000
331	A	359	VAL	0	-0.008	-0.001	39.912	0.004	0.004	0.000	0.000	0.000	0.000
332	A	360	ILE	0	-0.009	-0.004	37.538	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	LEU	0	-0.013	-0.017	41.467	0.006	0.006	0.000	0.000	0.000	0.000
334	A	362	PRO	0	-0.010	0.006	40.723	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.912	-0.972	41.363	-0.127	-0.127	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.025	0.030	39.695	0.002	0.002	0.000	0.000	0.000	0.000
337	A	365	TRP	0	0.024	0.000	36.383	0.002	0.002	0.000	0.000	0.000	0.000
338	A	366	ASP	-1	-0.926	-0.984	34.203	-0.183	-0.183	0.000	0.000	0.000	0.000
339	A	367	THR	0	0.025	0.018	35.758	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	368	GLY	0	0.075	0.045	37.604	0.001	0.001	0.000	0.000	0.000	0.000
341	A	369	VAL	0	-0.005	-0.009	35.869	0.002	0.002	0.000	0.000	0.000	0.000
342	A	370	ARG	1	0.911	0.969	29.013	0.231	0.231	0.000	0.000	0.000	0.000
343	A	371	ALA	0	0.006	-0.014	35.984	0.002	0.002	0.000	0.000	0.000	0.000
344	A	372	GLN	0	0.011	0.013	39.037	0.004	0.004	0.000	0.000	0.000	0.000
345	A	373	ARG	1	0.862	0.915	33.299	0.168	0.168	0.000	0.000	0.000	0.000
346	A	374	THR	0	0.002	-0.018	35.938	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	375	GLN	0	-0.019	0.011	37.408	0.007	0.007	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.913	-0.964	39.595	-0.125	-0.125	0.000	0.000	0.000	0.000
349	A	377	PHE	0	-0.039	-0.015	34.050	0.004	0.004	0.000	0.000	0.000	0.000
350	A	378	GLY	0	0.003	0.001	38.827	0.004	0.004	0.000	0.000	0.000	0.000
351	A	379	ALA	0	-0.052	-0.025	36.875	0.003	0.003	0.000	0.000	0.000	0.000
352	A	380	GLY	0	0.024	-0.009	38.842	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	381	ILE	0	-0.072	-0.032	41.455	0.004	0.004	0.000	0.000	0.000	0.000
354	A	382	ALA	0	-0.005	0.003	42.313	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	383	LEU	0	-0.031	-0.022	43.771	0.005	0.005	0.000	0.000	0.000	0.000
356	A	384	PRO	0	0.044	0.016	45.738	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	385	VAL	0	0.029	0.020	46.278	0.005	0.005	0.000	0.000	0.000	0.000
358	A	386	PRO	0	-0.051	-0.035	47.531	0.004	0.004	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.942	-0.970	50.471	-0.081	-0.081	0.000	0.000	0.000	0.000
360	A	388	LEU	0	-0.053	-0.004	48.444	0.003	0.003	0.000	0.000	0.000	0.000
361	A	389	THR	0	-0.042	-0.015	51.572	0.004	0.004	0.000	0.000	0.000	0.000
362	A	390	PRO	0	0.025	-0.010	53.384	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	391	ASP	-1	-0.808	-0.900	54.402	-0.062	-0.062	0.000	0.000	0.000	0.000
364	A	392	GLN	0	0.051	0.025	51.420	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	393	LEU	0	0.031	0.043	47.625	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	394	ARG	1	0.771	0.871	50.226	0.060	0.060	0.000	0.000	0.000	0.000
367	A	395	GLU	-1	-0.799	-0.883	52.334	-0.064	-0.064	0.000	0.000	0.000	0.000
368	A	396	SER	0	-0.037	-0.032	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	397	VAL	0	-0.013	-0.023	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.795	0.887	48.155	0.063	0.063	0.000	0.000	0.000	0.000
371	A	399	ARG	1	0.821	0.913	48.099	0.081	0.081	0.000	0.000	0.000	0.000
372	A	400	VAL	0	-0.010	-0.007	43.562	0.001	0.001	0.000	0.000	0.000	0.000
373	A	401	LEU	0	0.001	0.001	45.318	0.000	0.000	0.000	0.000	0.000	0.000
374	A	402	ASP	-1	-0.792	-0.890	47.086	-0.063	-0.063	0.000	0.000	0.000	0.000
375	A	403	ASP	-1	-0.818	-0.898	47.515	-0.075	-0.075	0.000	0.000	0.000	0.000
376	A	404	PRO	0	-0.052	-0.036	45.299	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	405	ALA	0	-0.009	0.004	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	406	HIS	0	0.071	0.030	42.091	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	407	ARG	1	0.895	0.948	40.078	0.077	0.077	0.000	0.000	0.000	0.000
380	A	408	ALA	0	0.001	0.001	38.672	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	409	GLY	0	-0.003	-0.009	37.996	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.042	0.003	35.884	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	411	ALA	0	-0.035	-0.019	34.319	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	412	ARG	1	0.860	0.956	33.352	0.111	0.111	0.000	0.000	0.000	0.000
385	A	413	MET	0	-0.009	0.014	31.618	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.921	0.963	29.778	0.138	0.138	0.000	0.000	0.000	0.000
387	A	415	ASP	-1	-0.934	-0.979	28.465	-0.154	-0.154	0.000	0.000	0.000	0.000
388	A	416	ASP	-1	-0.957	-0.976	27.720	-0.192	-0.192	0.000	0.000	0.000	0.000
389	A	417	MET	0	-0.063	-0.030	25.212	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	418	LEU	0	-0.098	-0.057	23.710	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	419	ALA	0	-0.024	0.002	23.406	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	420	GLU	-1	-0.808	-0.885	20.742	-0.376	-0.376	0.000	0.000	0.000	0.000
393	A	421	PRO	0	0.009	0.019	15.444	0.009	0.009	0.000	0.000	0.000	0.000
394	A	422	SER	0	-0.044	-0.047	16.139	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	423	PRO	0	0.022	-0.017	15.040	-0.086	-0.086	0.000	0.000	0.000	0.000
396	A	424	ALA	0	-0.013	-0.008	12.395	-0.158	-0.158	0.000	0.000	0.000	0.000
397	A	425	GLU	-1	-0.824	-0.877	10.831	-0.644	-0.644	0.000	0.000	0.000	0.000
398	A	426	VAL	0	-0.003	-0.008	11.244	-0.169	-0.169	0.000	0.000	0.000	0.000
399	A	427	VAL	0	-0.010	0.013	6.754	-0.136	-0.136	0.000	0.000	0.000	0.000
400	A	428	GLY	0	0.033	0.019	6.586	-0.685	-0.685	0.000	0.000	0.000	0.000
401	A	429	ILE	0	0.031	0.019	7.666	-0.112	-0.112	0.000	0.000	0.000	0.000
402	A	430	CYS	0	-0.072	-0.030	9.786	0.215	0.215	0.000	0.000	0.000	0.000
403	A	431	GLU	-1	-0.832	-0.933	1.861	-33.009	-31.847	10.788	-7.207	-4.743	-0.087
404	A	432	GLU	-1	-0.962	-0.983	6.195	-0.432	-0.432	0.000	0.000	0.000	0.000
405	A	433	LEU	0	-0.074	-0.038	7.730	0.502	0.502	0.000	0.000	0.000	0.000
406	A	434	ALA	0	-0.051	-0.035	7.536	0.268	0.268	0.000	0.000	0.000	0.000
407	A	435	ALA	0	-0.039	0.002	6.523	0.285	0.285	0.000	0.000	0.000	0.000
408	A	436	GLY	0	-0.049	-0.023	8.568	0.172	0.172	0.000	0.000	0.000	0.000

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