FMO DATABASE

FMODB ID: YV3J2

Calculation Name: 2Y4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y4T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13217

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	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	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6385897.8632
FMO2-HF: Nuclear repulsion	6214738.909502
FMO2-HF: Total energy	-171158.953698
FMO2-MP2: Total energy	-171657.320792

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:34:MET)

Summations of interaction energy for fragment #1(A:34:MET)

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.
-8.029	-1.417	6.212	-4.056	-8.77	-0.025

Interaction energy analysis for fragmet #1(A:34:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.001

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	36	ASP	-1	-0.881	-0.932	2.174	-8.903	-5.483	5.486	-3.268	-5.638	-0.030
4	A	37	VAL	0	0.048	0.027	2.594	-2.148	-0.010	0.728	-0.616	-2.250	0.005
5	A	38	GLU	-1	-0.908	-0.949	4.362	-1.959	-1.418	-0.001	-0.104	-0.437	0.000
6	A	39	LYS	1	0.922	0.956	5.997	1.446	1.446	0.000	0.000	0.000	0.000
7	A	40	HIS	0	-0.033	-0.026	5.497	0.135	0.135	0.000	0.000	0.000	0.000
8	A	41	LEU	0	0.064	0.039	6.924	0.123	0.123	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.781	-0.877	10.155	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	43	LEU	0	-0.041	-0.017	10.895	0.060	0.060	0.000	0.000	0.000	0.000
11	A	44	GLY	0	0.071	0.027	12.548	0.053	0.053	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.808	0.873	14.061	0.377	0.377	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.855	0.924	14.325	0.448	0.448	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.014	0.019	15.744	0.018	0.018	0.000	0.000	0.000	0.000
15	A	48	LEU	0	0.025	0.012	18.618	0.019	0.019	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.040	-0.008	20.153	0.012	0.012	0.000	0.000	0.000	0.000
17	A	50	ALA	0	-0.040	-0.013	21.904	0.007	0.007	0.000	0.000	0.000	0.000
18	A	51	GLY	0	0.017	0.008	23.649	0.007	0.007	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.050	-0.018	21.258	0.016	0.016	0.000	0.000	0.000	0.000
20	A	53	LEU	0	0.012	-0.014	20.717	0.003	0.003	0.000	0.000	0.000	0.000
21	A	54	ALA	0	0.013	-0.004	20.403	0.016	0.016	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.839	-0.929	18.161	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	56	ALA	0	0.010	0.005	16.363	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.028	-0.008	15.552	0.023	0.023	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.032	-0.012	15.518	0.067	0.067	0.000	0.000	0.000	0.000
26	A	59	GLN	0	0.025	0.023	11.143	0.037	0.037	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.009	-0.010	10.894	0.050	0.050	0.000	0.000	0.000	0.000
28	A	61	HIS	0	0.029	0.021	11.567	0.150	0.150	0.000	0.000	0.000	0.000
29	A	62	ALA	0	0.013	0.026	8.691	0.128	0.128	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.039	-0.031	7.116	0.377	0.377	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.059	-0.035	7.351	0.299	0.299	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.920	-0.949	8.942	1.006	1.006	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.053	-0.025	4.571	0.237	0.351	-0.001	-0.018	-0.096	0.000
34	A	67	ASP	-1	-0.855	-0.941	4.558	1.440	1.839	0.000	-0.050	-0.349	0.000
35	A	68	PRO	0	0.036	0.030	6.171	-0.687	-0.687	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.818	-0.894	8.942	0.341	0.341	0.000	0.000	0.000	0.000
37	A	70	ASN	0	-0.042	-0.012	5.657	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	71	TYR	0	0.037	-0.009	9.200	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.004	0.011	10.055	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.036	0.022	9.039	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.021	-0.045	11.132	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	75	TYR	0	0.007	-0.001	14.264	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.851	0.927	11.940	0.255	0.255	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.854	0.887	14.282	-0.411	-0.411	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.005	0.015	16.654	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	79	THR	0	-0.042	-0.032	18.847	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	80	VAL	0	0.005	0.003	18.492	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	81	PHE	0	-0.002	-0.021	18.780	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.016	-0.009	22.426	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	83	ALA	0	-0.009	0.009	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.053	-0.010	23.001	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	GLY	0	-0.025	-0.004	26.342	0.002	0.002	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.929	0.971	23.683	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	87	SER	0	0.025	-0.004	25.434	0.014	0.014	0.000	0.000	0.000	0.000
55	A	88	LYS	1	0.829	0.893	26.649	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	89	ALA	0	-0.002	0.001	21.870	0.009	0.009	0.000	0.000	0.000	0.000
57	A	90	ALA	0	0.042	0.025	21.636	0.018	0.018	0.000	0.000	0.000	0.000
58	A	91	LEU	0	0.018	0.017	22.157	0.010	0.010	0.000	0.000	0.000	0.000
59	A	92	PRO	0	-0.004	-0.004	21.242	0.000	0.000	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.722	-0.828	17.570	0.308	0.308	0.000	0.000	0.000	0.000
61	A	94	LEU	0	-0.001	-0.006	18.542	0.001	0.001	0.000	0.000	0.000	0.000
62	A	95	THR	0	-0.065	-0.038	20.674	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.907	0.976	14.464	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.031	-0.016	15.942	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	98	ILE	0	-0.050	-0.021	17.474	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	99	GLN	0	-0.040	-0.027	19.361	0.012	0.012	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.058	-0.010	13.107	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.866	0.927	13.066	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	102	MET	0	0.001	0.000	18.257	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.860	-0.916	21.229	0.009	0.009	0.000	0.000	0.000	0.000
71	A	104	PHE	0	-0.074	-0.040	17.986	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	105	THR	0	0.036	0.003	21.179	0.011	0.011	0.000	0.000	0.000	0.000
73	A	106	ALA	0	0.035	0.024	22.335	0.007	0.007	0.000	0.000	0.000	0.000
74	A	107	ALA	0	-0.010	-0.004	20.198	0.004	0.004	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.874	0.935	22.334	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.017	0.005	25.317	0.005	0.005	0.000	0.000	0.000	0.000
77	A	110	GLN	0	-0.005	0.005	23.250	0.002	0.002	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.863	0.906	24.532	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.037	0.024	26.255	0.004	0.004	0.000	0.000	0.000	0.000
80	A	113	HIS	0	0.031	0.002	28.549	0.006	0.006	0.000	0.000	0.000	0.000
81	A	114	LEU	0	-0.052	-0.015	25.767	0.000	0.000	0.000	0.000	0.000	0.000
82	A	115	LEU	0	-0.004	0.000	29.113	0.002	0.002	0.000	0.000	0.000	0.000
83	A	116	LEU	0	0.050	0.031	31.349	0.000	0.000	0.000	0.000	0.000	0.000
84	A	117	LYS	1	0.906	0.965	30.871	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	118	GLN	0	-0.057	-0.036	28.481	0.002	0.002	0.000	0.000	0.000	0.000
86	A	119	GLY	0	0.054	0.031	33.905	0.002	0.002	0.000	0.000	0.000	0.000
87	A	120	LYS	1	0.816	0.927	31.750	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.019	-0.006	34.941	0.001	0.001	0.000	0.000	0.000	0.000
89	A	122	ASP	-1	-0.806	-0.888	36.716	0.048	0.048	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.895	-0.971	31.957	0.072	0.072	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.038	-0.019	32.441	0.000	0.000	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.839	-0.913	33.521	0.031	0.031	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.849	-0.914	32.694	0.053	0.053	0.000	0.000	0.000	0.000
94	A	127	ASP	-1	-0.871	-0.920	28.563	0.068	0.068	0.000	0.000	0.000	0.000
95	A	128	PHE	0	0.031	0.005	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.893	0.948	33.090	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.809	0.880	30.205	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	131	VAL	0	-0.010	0.013	28.314	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	132	LEU	0	0.023	0.010	30.659	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.836	0.933	33.295	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	134	SER	0	-0.020	-0.029	28.576	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	ASN	0	-0.055	-0.019	29.348	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	136	PRO	0	0.023	0.032	29.682	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	137	SER	0	0.049	0.004	28.788	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.889	-0.945	30.732	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	139	ASN	0	-0.029	-0.035	31.289	0.005	0.005	0.000	0.000	0.000	0.000
107	A	140	GLU	-1	-0.826	-0.903	26.944	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.921	-0.963	31.229	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.879	0.928	34.523	0.013	0.013	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.867	-0.914	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.009	-0.014	32.416	0.004	0.004	0.000	0.000	0.000	0.000
112	A	145	GLN	0	0.026	0.024	34.114	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	SER	0	-0.010	-0.021	37.568	0.002	0.002	0.000	0.000	0.000	0.000
114	A	147	GLN	0	-0.049	-0.019	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.023	0.014	36.743	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	ILE	0	0.019	0.028	38.835	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.888	0.946	37.907	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	151	SER	0	0.004	-0.018	38.219	0.002	0.002	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.893	-0.930	40.229	0.024	0.024	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.867	-0.931	43.517	0.017	0.017	0.000	0.000	0.000	0.000
121	A	154	MET	0	-0.035	-0.004	40.323	0.001	0.001	0.000	0.000	0.000	0.000
122	A	155	GLN	0	0.001	-0.005	40.931	0.002	0.002	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.796	0.890	44.292	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	157	LEU	0	-0.015	-0.020	45.893	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.921	0.948	40.158	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	159	SER	0	-0.007	-0.006	46.049	0.001	0.001	0.000	0.000	0.000	0.000
127	A	160	GLN	0	-0.022	-0.012	48.789	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.032	0.026	47.778	0.000	0.000	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.010	0.000	45.779	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ASN	0	-0.065	-0.018	49.861	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	ALA	0	0.039	0.017	53.190	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	PHE	0	0.017	-0.007	51.021	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	GLY	0	-0.070	-0.036	53.095	0.000	0.000	0.000	0.000	0.000	0.000
134	A	167	SER	0	-0.076	-0.036	54.368	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	GLY	0	-0.003	0.005	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ASP	-1	-0.866	-0.927	57.311	0.019	0.019	0.000	0.000	0.000	0.000
137	A	170	TYR	0	0.025	-0.014	53.765	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	THR	0	0.011	0.012	54.070	0.000	0.000	0.000	0.000	0.000	0.000
139	A	172	ALA	0	-0.006	0.006	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	ALA	0	-0.017	-0.021	51.178	0.000	0.000	0.000	0.000	0.000	0.000
141	A	174	ILE	0	-0.010	-0.002	50.254	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.045	0.040	49.928	0.000	0.000	0.000	0.000	0.000	0.000
143	A	176	PHE	0	-0.030	-0.022	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.012	-0.007	45.510	0.000	0.000	0.000	0.000	0.000	0.000
145	A	178	ASP	-1	-0.867	-0.931	45.482	0.020	0.020	0.000	0.000	0.000	0.000
146	A	179	LYS	1	0.936	0.979	45.798	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	180	ILE	0	-0.010	-0.008	41.698	0.000	0.000	0.000	0.000	0.000	0.000
148	A	181	LEU	0	-0.055	-0.022	40.616	0.002	0.002	0.000	0.000	0.000	0.000
149	A	182	GLU	-1	-0.912	-0.941	40.775	0.013	0.013	0.000	0.000	0.000	0.000
150	A	183	VAL	0	-0.080	-0.042	38.279	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	CYS	0	-0.049	-0.024	37.142	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	VAL	0	-0.036	-0.014	34.743	0.003	0.003	0.000	0.000	0.000	0.000
153	A	186	TRP	0	-0.051	-0.052	28.947	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.709	-0.831	34.669	0.057	0.057	0.000	0.000	0.000	0.000
155	A	188	ALA	0	-0.021	-0.024	35.468	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.839	-0.924	36.803	0.068	0.068	0.000	0.000	0.000	0.000
157	A	190	LEU	0	-0.008	-0.002	40.056	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.817	0.912	38.048	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.847	-0.928	39.500	0.058	0.058	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.013	0.015	43.241	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.873	0.890	43.773	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.024	-0.009	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.870	-0.941	47.075	0.035	0.035	0.000	0.000	0.000	0.000
164	A	197	CYS	0	-0.047	-0.014	49.240	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	198	PHE	0	0.054	0.012	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	199	ILE	0	-0.039	-0.012	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.829	0.919	52.629	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	201	GLU	-1	-0.882	-0.949	54.925	0.019	0.019	0.000	0.000	0.000	0.000
169	A	202	GLY	0	-0.028	0.001	56.214	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.826	-0.905	54.360	0.015	0.015	0.000	0.000	0.000	0.000
171	A	204	PRO	0	0.043	0.000	51.792	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.887	0.907	48.796	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.786	0.883	48.821	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.015	0.019	47.060	0.001	0.001	0.000	0.000	0.000	0.000
175	A	208	ILE	0	-0.036	-0.014	44.106	0.003	0.003	0.000	0.000	0.000	0.000
176	A	209	SER	0	0.024	0.000	42.373	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.764	-0.849	40.950	0.033	0.033	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.020	0.018	40.454	0.004	0.004	0.000	0.000	0.000	0.000
179	A	212	LYS	1	0.851	0.910	36.774	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	213	ALA	0	-0.053	-0.031	36.835	0.004	0.004	0.000	0.000	0.000	0.000
181	A	214	ALA	0	0.001	-0.005	35.807	0.005	0.005	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.041	-0.030	35.607	0.006	0.006	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.933	0.969	31.861	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.054	-0.016	31.279	0.007	0.007	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.811	0.881	30.448	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.076	-0.022	27.016	0.007	0.007	0.000	0.000	0.000	0.000
187	A	220	ASP	-1	-0.792	-0.893	28.168	0.133	0.133	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.012	0.011	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	222	THR	0	0.064	0.020	34.437	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.772	-0.846	36.795	0.055	0.055	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.019	0.008	36.942	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	225	PHE	0	0.020	0.010	33.330	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	226	TYR	0	0.014	-0.003	38.973	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.920	0.954	42.157	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	228	ILE	0	-0.027	0.012	39.953	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.005	-0.023	42.297	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.010	-0.004	43.893	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.032	0.026	46.372	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	232	TYR	0	-0.001	-0.003	41.942	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	TYR	0	-0.002	0.001	47.587	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	234	GLN	0	-0.022	-0.010	49.724	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	LEU	0	-0.043	-0.022	49.798	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.047	0.022	52.466	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.796	-0.846	47.512	0.019	0.019	0.000	0.000	0.000	0.000
205	A	238	HIS	0	-0.022	-0.050	47.803	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.905	-0.948	44.092	0.020	0.020	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.052	0.023	41.859	0.003	0.003	0.000	0.000	0.000	0.000
208	A	241	SER	0	-0.010	0.001	42.642	0.004	0.004	0.000	0.000	0.000	0.000
209	A	242	LEU	0	0.000	0.008	42.599	0.004	0.004	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.073	-0.047	39.000	0.004	0.004	0.000	0.000	0.000	0.000
211	A	244	GLU	-1	-0.722	-0.860	38.060	0.049	0.049	0.000	0.000	0.000	0.000
212	A	245	VAL	0	-0.030	-0.021	39.000	0.005	0.005	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.906	0.941	36.020	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.829	-0.882	33.321	0.066	0.066	0.000	0.000	0.000	0.000
215	A	248	CYS	0	-0.045	0.003	34.744	0.004	0.004	0.000	0.000	0.000	0.000
216	A	249	LEU	0	0.007	-0.015	36.098	0.004	0.004	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.766	0.877	31.008	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	251	LEU	0	-0.058	-0.012	30.444	0.008	0.008	0.000	0.000	0.000	0.000
219	A	252	ASP	-1	-0.866	-0.947	32.710	0.096	0.096	0.000	0.000	0.000	0.000
220	A	253	GLN	0	-0.069	-0.031	34.732	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.893	-0.942	36.519	0.077	0.077	0.000	0.000	0.000	0.000
222	A	255	HIS	0	0.051	0.040	38.835	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.954	0.951	40.474	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	257	ARG	1	0.806	0.869	43.525	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	259	PHE	0	0.063	0.035	41.267	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	260	ALA	0	-0.046	-0.028	43.617	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	261	HIS	0	0.032	0.005	45.072	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	262	TYR	0	0.037	0.038	40.895	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	263	LYS	1	0.861	0.923	44.888	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	264	GLN	0	0.010	0.016	47.504	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.100	0.059	45.763	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.914	0.963	43.340	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	267	LYS	1	0.802	0.903	47.146	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	268	LEU	0	0.032	0.013	50.721	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	269	ASN	0	0.033	0.034	46.939	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.922	0.961	48.187	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	271	LEU	0	-0.048	-0.013	50.688	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	272	ILE	0	0.082	0.050	52.540	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.890	-0.953	48.245	0.013	0.013	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.086	-0.043	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	275	ALA	0	0.001	-0.009	53.948	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.689	-0.804	54.125	0.008	0.008	0.000	0.000	0.000	0.000
243	A	277	GLU	-1	-0.910	-0.939	51.490	0.005	0.005	0.000	0.000	0.000	0.000
244	A	278	LEU	0	-0.062	-0.036	55.010	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	279	ILE	0	0.001	-0.004	58.605	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	ARG	1	0.835	0.926	51.960	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.938	-0.970	58.304	0.003	0.003	0.000	0.000	0.000	0.000
248	A	282	GLY	0	-0.011	0.009	59.995	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ARG	1	0.800	0.903	59.181	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	284	TYR	0	0.104	0.035	63.015	0.001	0.001	0.000	0.000	0.000	0.000
251	A	285	THR	0	0.043	0.027	65.016	0.001	0.001	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.864	-0.925	61.958	0.009	0.009	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.021	0.014	60.570	0.001	0.001	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.003	-0.016	61.492	0.001	0.001	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.013	0.005	63.248	0.001	0.001	0.000	0.000	0.000	0.000
256	A	290	LYS	1	0.848	0.923	55.858	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	291	TYR	0	0.046	-0.022	57.347	0.002	0.002	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.890	-0.943	60.777	0.014	0.014	0.000	0.000	0.000	0.000
259	A	293	SER	0	-0.094	-0.050	59.062	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	VAL	0	-0.034	0.000	56.159	0.002	0.002	0.000	0.000	0.000	0.000
261	A	295	MET	0	0.003	0.020	58.235	0.001	0.001	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.923	0.971	61.008	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	297	THR	0	-0.119	-0.090	55.807	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	GLU	-1	-0.819	-0.898	55.106	0.027	0.027	0.000	0.000	0.000	0.000
265	A	299	PRO	0	-0.008	0.011	57.677	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	300	SER	0	-0.061	-0.044	58.355	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	-0.068	-0.028	55.060	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	ALA	0	0.064	0.024	58.504	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	303	GLU	-1	-0.796	-0.865	55.879	0.014	0.014	0.000	0.000	0.000	0.000
270	A	304	TYR	0	-0.029	-0.029	51.900	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	305	THR	0	-0.026	0.002	58.360	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	306	VAL	0	0.004	-0.016	61.685	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.763	0.832	57.264	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	308	SER	0	-0.018	-0.045	59.877	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	309	LYS	1	0.812	0.902	61.278	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.722	-0.832	61.219	0.008	0.008	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.817	0.888	58.753	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	312	ILE	0	0.001	-0.001	62.542	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	313	CYS	0	-0.032	-0.016	65.359	0.000	0.000	0.000	0.000	0.000	0.000
280	A	314	HIS	0	-0.045	-0.043	62.701	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	315	CYS	0	-0.093	-0.046	63.870	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	316	PHE	0	0.009	-0.005	66.068	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	SER	0	0.013	-0.006	69.090	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	LYS	1	0.796	0.886	65.310	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	319	ASP	-1	-0.878	-0.919	68.407	0.004	0.004	0.000	0.000	0.000	0.000
286	A	320	GLU	-1	-0.969	-0.987	70.211	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	LYS	1	0.755	0.884	72.246	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.071	0.035	74.291	0.001	0.001	0.000	0.000	0.000	0.000
289	A	323	VAL	0	0.020	0.011	76.315	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	GLU	-1	-0.932	-0.981	73.237	0.006	0.006	0.000	0.000	0.000	0.000
291	A	325	ALA	0	0.025	0.016	71.846	0.001	0.001	0.000	0.000	0.000	0.000
292	A	326	ILE	0	0.039	0.014	72.696	0.000	0.000	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.912	0.978	72.512	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.025	-0.014	68.410	0.001	0.001	0.000	0.000	0.000	0.000
295	A	330	SER	0	0.018	-0.008	70.591	0.000	0.000	0.000	0.000	0.000	0.000
296	A	331	GLU	-1	-0.875	-0.914	70.643	0.012	0.012	0.000	0.000	0.000	0.000
297	A	332	VAL	0	-0.011	-0.018	65.674	0.001	0.001	0.000	0.000	0.000	0.000
298	A	333	LEU	0	0.005	0.008	67.982	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLN	0	-0.078	-0.032	70.055	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	MET	0	-0.125	-0.040	66.547	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	GLU	-1	-0.774	-0.859	62.130	0.012	0.012	0.000	0.000	0.000	0.000
302	A	337	PRO	0	-0.021	-0.012	66.836	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	338	ASP	-1	-0.897	-0.941	64.244	0.008	0.008	0.000	0.000	0.000	0.000
304	A	339	ASN	0	-0.059	-0.040	62.877	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	340	VAL	0	0.061	0.010	63.514	0.000	0.000	0.000	0.000	0.000	0.000
306	A	341	ASN	0	-0.076	-0.048	59.900	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	342	ALA	0	0.010	0.004	64.451	0.000	0.000	0.000	0.000	0.000	0.000
308	A	343	LEU	0	0.016	0.011	67.205	0.000	0.000	0.000	0.000	0.000	0.000
309	A	344	LYS	1	0.805	0.887	63.449	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	345	ASP	-1	-0.807	-0.886	65.872	0.004	0.004	0.000	0.000	0.000	0.000
311	A	346	ARG	1	0.819	0.873	69.234	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	347	ALA	0	0.016	0.014	72.127	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.883	-0.927	70.645	0.001	0.001	0.000	0.000	0.000	0.000
314	A	349	ALA	0	0.002	-0.002	73.206	0.000	0.000	0.000	0.000	0.000	0.000
315	A	350	TYR	0	0.019	-0.012	75.146	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	LEU	0	-0.056	-0.018	74.613	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.031	0.010	74.324	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.953	-0.983	78.665	0.003	0.003	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-0.975	-0.971	81.105	0.000	0.000	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.088	-0.029	81.085	0.000	0.000	0.000	0.000	0.000	0.000
321	A	356	TYR	0	-0.068	-0.083	80.729	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ASP	-1	-0.884	-0.944	80.750	0.001	0.001	0.000	0.000	0.000	0.000
323	A	358	GLU	-1	-0.858	-0.948	79.757	0.003	0.003	0.000	0.000	0.000	0.000
324	A	359	ALA	0	-0.007	0.005	76.826	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	ILE	0	-0.086	-0.040	75.948	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	0.010	0.020	76.330	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	ASP	-1	-0.766	-0.854	73.402	0.004	0.004	0.000	0.000	0.000	0.000
328	A	363	TYR	0	-0.013	-0.033	70.539	0.000	0.000	0.000	0.000	0.000	0.000
329	A	364	GLU	-1	-0.939	-0.986	71.841	0.001	0.001	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.042	-0.018	72.245	0.000	0.000	0.000	0.000	0.000	0.000
331	A	366	ALA	0	-0.006	-0.006	68.379	0.000	0.000	0.000	0.000	0.000	0.000
332	A	367	GLN	0	-0.091	-0.058	67.907	0.000	0.000	0.000	0.000	0.000	0.000
333	A	368	GLU	-1	-0.923	-0.941	68.740	0.003	0.003	0.000	0.000	0.000	0.000
334	A	369	HIS	0	0.011	0.015	65.203	0.000	0.000	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.090	-0.044	62.011	0.000	0.000	0.000	0.000	0.000	0.000
336	A	371	GLU	-1	-0.906	-0.944	64.167	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	ASN	0	-0.058	-0.032	62.320	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	ASP	-1	-0.735	-0.861	63.468	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	374	GLN	0	-0.072	-0.056	63.947	0.000	0.000	0.000	0.000	0.000	0.000
340	A	375	GLN	0	0.020	0.007	62.599	0.000	0.000	0.000	0.000	0.000	0.000
341	A	376	ILE	0	0.042	0.036	66.060	0.000	0.000	0.000	0.000	0.000	0.000
342	A	377	ARG	1	0.865	0.916	68.468	0.004	0.004	0.000	0.000	0.000	0.000
343	A	378	GLU	-1	-0.884	-0.939	68.463	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	379	GLY	0	0.011	0.010	71.032	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	LEU	0	0.040	0.020	72.689	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.849	-0.902	73.569	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	382	LYS	1	0.769	0.866	71.207	0.003	0.003	0.000	0.000	0.000	0.000
348	A	383	ALA	0	0.080	0.065	76.857	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	GLN	0	0.071	0.042	78.541	0.000	0.000	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.899	0.939	77.369	0.002	0.002	0.000	0.000	0.000	0.000
351	A	386	LEU	0	0.005	-0.008	79.908	0.000	0.000	0.000	0.000	0.000	0.000
352	A	387	LEU	0	0.064	0.059	82.833	0.000	0.000	0.000	0.000	0.000	0.000
353	A	388	LYS	1	0.894	0.942	83.622	0.002	0.002	0.000	0.000	0.000	0.000
354	A	389	GLN	0	-0.099	-0.055	84.800	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	SER	0	-0.036	-0.008	86.954	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	GLN	0	0.045	0.028	88.379	0.000	0.000	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.805	0.912	90.827	0.002	0.002	0.000	0.000	0.000	0.000
358	A	393	ARG	1	0.889	0.917	92.654	0.000	0.000	0.000	0.000	0.000	0.000
359	A	394	ASP	-1	-0.799	-0.888	92.775	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	395	TYR	0	0.085	0.042	95.606	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	TYR	0	-0.009	-0.013	95.533	0.000	0.000	0.000	0.000	0.000	0.000
362	A	397	LYS	1	0.927	0.950	90.276	0.001	0.001	0.000	0.000	0.000	0.000
363	A	398	ILE	0	-0.030	0.005	95.527	0.000	0.000	0.000	0.000	0.000	0.000
364	A	399	LEU	0	-0.026	-0.020	97.773	0.000	0.000	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.030	-0.002	97.695	0.000	0.000	0.000	0.000	0.000	0.000
366	A	401	VAL	0	0.044	0.024	94.630	0.000	0.000	0.000	0.000	0.000	0.000
367	A	402	LYS	1	0.927	0.959	89.410	0.002	0.002	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.887	0.928	90.436	0.002	0.002	0.000	0.000	0.000	0.000
369	A	404	ASN	0	0.032	0.009	94.169	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	ALA	0	-0.023	0.014	96.762	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	LYS	1	0.983	0.984	96.444	0.003	0.003	0.000	0.000	0.000	0.000
372	A	407	LYS	1	1.004	0.987	101.295	0.003	0.003	0.000	0.000	0.000	0.000
373	A	408	GLN	0	0.033	0.015	104.983	0.000	0.000	0.000	0.000	0.000	0.000
374	A	409	GLU	-1	-0.891	-0.957	100.055	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	410	ILE	0	0.093	0.044	101.723	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	ILE	0	0.017	0.016	104.650	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	LYS	1	0.907	0.949	106.264	0.002	0.002	0.000	0.000	0.000	0.000
378	A	413	ALA	0	0.003	0.009	103.332	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TYR	0	0.049	0.014	105.266	0.000	0.000	0.000	0.000	0.000	0.000
380	A	415	ARG	1	0.945	0.978	107.394	0.001	0.001	0.000	0.000	0.000	0.000
381	A	416	LYS	1	0.958	0.987	104.412	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	LEU	0	0.059	0.032	102.323	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	ALA	0	0.014	0.013	106.800	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	LEU	0	-0.014	-0.008	109.467	0.000	0.000	0.000	0.000	0.000	0.000
385	A	420	GLN	0	-0.032	-0.026	105.440	0.000	0.000	0.000	0.000	0.000	0.000
386	A	421	TRP	0	-0.007	-0.014	102.209	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	HIS	0	0.047	0.036	108.164	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	PRO	0	-0.008	-0.012	110.365	0.000	0.000	0.000	0.000	0.000	0.000
389	A	424	ASP	-1	-0.835	-0.929	111.984	0.001	0.001	0.000	0.000	0.000	0.000
390	A	425	ASN	0	-0.127	-0.068	111.224	0.000	0.000	0.000	0.000	0.000	0.000
391	A	426	PHE	0	-0.057	-0.020	107.007	0.000	0.000	0.000	0.000	0.000	0.000
392	A	427	GLN	0	0.017	-0.003	111.740	0.000	0.000	0.000	0.000	0.000	0.000
393	A	428	ASN	0	-0.033	-0.006	107.289	0.000	0.000	0.000	0.000	0.000	0.000
394	A	429	GLU	-1	-0.787	-0.883	110.364	0.002	0.002	0.000	0.000	0.000	0.000
395	A	430	GLU	-1	-0.834	-0.910	103.926	0.002	0.002	0.000	0.000	0.000	0.000
396	A	431	GLU	-1	-0.873	-0.942	105.189	0.002	0.002	0.000	0.000	0.000	0.000
397	A	432	LYS	1	0.888	0.935	106.655	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	433	LYS	1	0.821	0.905	107.070	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	434	LYS	1	0.821	0.907	101.204	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	435	ALA	0	0.029	0.023	104.190	0.000	0.000	0.000	0.000	0.000	0.000
401	A	436	GLU	-1	-0.731	-0.859	106.412	0.001	0.001	0.000	0.000	0.000	0.000
402	A	437	LYS	1	0.836	0.908	102.489	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	438	LYS	1	0.987	0.997	98.600	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	439	PHE	0	-0.034	-0.004	103.904	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	ILE	0	0.007	-0.007	105.813	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	ASP	-1	-0.824	-0.876	100.871	0.000	0.000	0.000	0.000	0.000	0.000
407	A	442	ILE	0	-0.051	-0.031	103.662	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	ALA	0	-0.046	-0.030	105.065	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	ALA	0	0.013	0.003	104.417	0.000	0.000	0.000	0.000	0.000	0.000
410	A	445	ALA	0	-0.016	-0.007	102.535	0.000	0.000	0.000	0.000	0.000	0.000
411	A	446	LYS	1	0.794	0.880	103.925	0.001	0.001	0.000	0.000	0.000	0.000
412	A	447	GLU	-1	-0.944	-0.965	106.931	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	448	VAL	0	0.018	0.032	101.761	0.000	0.000	0.000	0.000	0.000	0.000
414	A	449	LEU	0	-0.105	-0.044	100.424	0.000	0.000	0.000	0.000	0.000	0.000
415	A	450	SER	0	-0.010	-0.016	104.493	0.000	0.000	0.000	0.000	0.000	0.000
416	A	451	ASP	-1	-0.894	-0.963	106.973	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	452	PRO	0	0.002	0.022	104.755	0.000	0.000	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.904	-0.957	102.939	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	454	MET	0	-0.032	-0.006	99.472	0.000	0.000	0.000	0.000	0.000	0.000
420	A	455	ARG	1	0.904	0.964	92.111	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:MET)