FMO DATABASE

FMODB ID: K3RZ3

Calculation Name: 4XZC-B-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: B

ChEMBL ID:

UniProt ID: B8PWH3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	469
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8855826.848507
FMO2-HF: Nuclear repulsion	8669467.12194
FMO2-HF: Total energy	-186359.726567
FMO2-MP2: Total energy	-186897.138168

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(B:1:MET )

Summations of interaction energy for fragment #1(B:1: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.
-6.864	-1.746	0.583	-2.062	-3.639	-0.007

Interaction energy analysis for fragmet #1(B:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.012

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	B	3	ASN	0	0.016	-0.005	3.278	-3.475	-1.738	0.030	-0.779	-0.988	-0.001
4	B	4	GLN	0	0.025	0.005	3.817	0.822	1.141	0.000	-0.026	-0.293	0.000
5	B	5	ILE	0	-0.027	0.005	6.728	0.377	0.377	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.936	0.969	7.355	-0.047	-0.047	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.021	0.010	11.725	0.037	0.037	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.039	-0.020	15.397	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.017	-0.014	18.158	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.994	0.990	19.998	0.115	0.115	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.836	0.921	21.705	0.017	0.017	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.816	-0.906	17.740	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.051	0.016	15.570	-0.032	-0.032	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.878	-0.949	18.103	-0.183	-0.183	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.945	-0.961	19.758	-0.060	-0.060	0.000	0.000	0.000	0.000
16	B	16	TRP	0	0.002	0.009	11.097	0.029	0.029	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.029	-0.004	16.352	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.971	0.999	18.111	0.109	0.109	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.033	-0.012	16.694	0.000	0.000	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.013	-0.004	12.249	0.028	0.028	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.024	0.013	16.652	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.957	-0.971	19.791	-0.177	-0.177	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.892	0.943	16.277	0.267	0.267	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.035	-0.024	15.672	-0.030	-0.030	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.032	-0.001	18.609	0.015	0.015	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.004	0.001	19.855	0.006	0.006	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.948	0.970	23.071	0.313	0.313	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.032	-0.003	26.381	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.042	-0.013	29.035	0.010	0.010	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.068	0.024	30.010	0.013	0.013	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.024	0.010	26.525	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.077	-0.041	28.828	0.017	0.017	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.087	-0.037	24.191	0.010	0.010	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.005	-0.005	24.052	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.015	0.005	22.284	-0.029	-0.029	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.008	-0.009	16.864	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	CYS	0	-0.035	-0.007	22.613	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.938	-0.973	26.117	-0.247	-0.247	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.009	0.001	28.506	0.021	0.021	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.044	-0.032	29.626	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.033	0.000	28.166	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.743	-0.772	30.862	-0.147	-0.147	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.017	-0.017	30.688	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.038	-0.113	33.737	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.010	0.003	33.385	0.007	0.007	0.000	0.000	0.000	0.000
46	B	46	PHE	0	-0.007	-0.021	28.809	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.869	-0.930	34.212	-0.122	-0.122	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.003	-0.011	37.509	0.007	0.007	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.902	0.947	31.935	0.181	0.181	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.040	-0.013	33.995	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.006	0.006	37.526	0.006	0.006	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.066	-0.042	40.146	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.031	0.007	37.180	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.025	0.016	38.832	0.005	0.005	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.919	-0.966	36.066	-0.110	-0.110	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.812	-0.939	35.565	-0.108	-0.108	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.879	0.950	32.272	0.095	0.095	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.917	-0.957	31.613	-0.151	-0.151	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.953	0.985	32.889	0.092	0.092	0.000	0.000	0.000	0.000
60	B	60	ASP	-1	-0.902	-0.946	29.826	-0.151	-0.151	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.126	-0.081	28.021	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	62	ILE	0	0.010	0.023	28.364	-0.023	-0.023	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.052	0.037	30.007	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.041	-0.024	25.246	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.104	-0.064	25.805	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.076	0.050	26.824	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.007	0.012	25.631	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.053	-0.009	21.871	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.851	-0.942	23.949	-0.343	-0.343	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.016	0.023	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.087	-0.091	23.751	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.916	0.973	20.540	0.394	0.394	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.045	0.017	20.137	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.038	0.014	22.467	0.011	0.011	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.075	0.029	20.006	0.022	0.022	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.022	-0.009	21.819	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.086	0.045	17.205	-0.022	-0.022	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.063	-0.040	18.379	-0.026	-0.026	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.788	-0.915	19.590	-0.258	-0.258	0.000	0.000	0.000	0.000
80	B	80	CYS	0	-0.008	-0.001	16.550	0.019	0.019	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.052	0.039	14.743	-0.051	-0.051	0.000	0.000	0.000	0.000
82	B	82	TRP	0	-0.003	0.005	15.137	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.021	-0.016	17.026	0.020	0.020	0.000	0.000	0.000	0.000
84	B	84	CYS	0	0.009	0.046	12.170	0.012	0.012	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.020	0.019	12.041	-0.073	-0.073	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.060	0.014	10.023	0.051	0.051	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.035	0.020	12.510	0.092	0.092	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.044	-0.011	16.005	0.065	0.065	0.000	0.000	0.000	0.000
89	B	89	VAL	0	0.007	0.015	10.707	0.036	0.036	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.924	-0.968	14.022	0.342	0.342	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.085	-0.066	15.467	0.054	0.054	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.004	0.009	17.860	0.012	0.012	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.018	0.008	12.845	0.008	0.008	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.928	0.971	17.490	-0.171	-0.171	0.000	0.000	0.000	0.000
95	B	95	TRP	0	-0.079	-0.049	19.733	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.040	0.012	20.810	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.845	-0.921	20.960	0.163	0.163	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.870	0.941	23.072	-0.094	-0.094	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.004	0.002	26.223	-0.013	-0.013	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.938	0.966	24.744	-0.122	-0.122	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.849	-0.951	28.971	0.043	0.043	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.051	-0.015	29.984	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.025	0.000	25.924	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.834	0.951	29.947	-0.043	-0.043	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.020	0.003	31.924	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	TRP	0	0.050	0.025	27.009	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.853	-0.910	26.178	0.038	0.038	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.036	0.014	29.133	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.877	0.949	31.908	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	110	TYR	0	0.007	0.006	24.965	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.034	-0.006	30.162	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.890	-0.945	31.273	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.012	0.016	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.043	-0.006	28.206	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.897	0.942	31.229	0.003	0.003	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.008	0.000	34.714	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	117	VAL	0	0.031	0.021	35.233	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	118	PRO	0	-0.082	-0.040	34.636	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.835	-0.919	36.582	-0.020	-0.020	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.010	-0.018	38.047	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.878	-0.948	39.023	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	122	GLN	0	0.035	0.013	34.708	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.019	0.002	34.066	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.015	0.004	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	125	ALA	0	-0.054	-0.040	34.214	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.005	-0.034	26.213	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.024	-0.010	30.242	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.939	0.951	31.558	0.014	0.014	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.018	0.024	28.825	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.020	0.017	27.146	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.052	-0.034	27.765	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.815	0.897	29.238	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.007	0.012	19.668	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.781	0.863	25.128	0.115	0.115	0.000	0.000	0.000	0.000
135	B	135	GLN	0	-0.034	-0.020	26.464	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.809	-0.877	26.204	0.008	0.008	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.050	-0.029	21.779	0.023	0.023	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.932	0.965	23.142	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	139	PHE	0	0.013	0.011	20.324	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.794	-0.917	24.256	-0.100	-0.100	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.009	0.016	22.353	0.016	0.016	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.062	-0.055	25.639	0.009	0.009	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.040	0.021	28.421	0.003	0.003	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.011	0.007	26.643	0.007	0.007	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.032	0.004	23.934	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	146	ARG	1	0.880	0.948	26.866	0.107	0.107	0.000	0.000	0.000	0.000
147	B	147	SER	0	0.020	0.012	30.302	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.105	-0.039	31.995	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.009	-0.023	34.849	0.004	0.004	0.000	0.000	0.000	0.000
150	B	150	HIS	0	-0.059	-0.034	36.473	0.006	0.006	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.017	-0.092	40.400	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.068	-0.014	40.604	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	153	GLN	0	0.035	0.023	42.292	0.003	0.003	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.049	-0.053	44.319	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.834	-0.911	45.072	-0.070	-0.070	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.064	-0.033	36.844	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.964	0.989	43.136	0.088	0.088	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.026	0.003	41.455	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.047	-0.025	41.720	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.041	0.006	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.898	-0.953	43.479	-0.108	-0.108	0.000	0.000	0.000	0.000
162	B	162	TYR	0	0.050	0.026	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.041	-0.002	43.669	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.007	0.003	46.043	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.745	-0.880	43.185	-0.105	-0.105	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.011	-0.001	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.923	0.960	43.230	0.075	0.075	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.846	-0.921	45.408	-0.085	-0.085	0.000	0.000	0.000	0.000
169	B	169	MET	0	-0.018	0.008	37.505	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.009	-0.006	42.837	0.003	0.003	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.042	-0.019	44.118	0.005	0.005	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.751	-0.863	42.604	-0.078	-0.078	0.000	0.000	0.000	0.000
173	B	173	MET	0	-0.081	-0.031	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.072	-0.058	43.313	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.812	0.920	46.322	0.069	0.069	0.000	0.000	0.000	0.000
176	B	176	ARG	1	0.867	0.946	40.382	0.083	0.083	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.851	0.930	41.802	0.067	0.067	0.000	0.000	0.000	0.000
178	B	178	ASN	0	-0.076	-0.030	45.407	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.044	0.031	46.493	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	NME	0	-0.023	-0.008	46.892	0.000	0.000	0.000	0.000	0.000	0.000
181	B	194	ACE	0	0.068	0.014	61.792	0.000	0.000	0.000	0.000	0.000	0.000
182	B	195	SER	0	-0.121	-0.060	56.659	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	196	ARG	1	0.948	0.968	50.658	0.045	0.045	0.000	0.000	0.000	0.000
184	B	197	GLU	-1	-0.715	-0.868	57.226	-0.034	-0.034	0.000	0.000	0.000	0.000
185	B	198	HIS	0	0.020	0.020	58.430	0.002	0.002	0.000	0.000	0.000	0.000
186	B	199	VAL	0	-0.011	0.015	52.759	0.001	0.001	0.000	0.000	0.000	0.000
187	B	200	ASN	0	-0.033	-0.012	55.980	0.000	0.000	0.000	0.000	0.000	0.000
188	B	201	TRP	0	0.049	0.015	57.972	0.000	0.000	0.000	0.000	0.000	0.000
189	B	202	GLY	0	0.075	0.034	56.759	0.001	0.001	0.000	0.000	0.000	0.000
190	B	203	ARG	1	0.784	0.860	50.142	0.042	0.042	0.000	0.000	0.000	0.000
191	B	204	GLU	-1	-0.882	-0.943	56.088	-0.026	-0.026	0.000	0.000	0.000	0.000
192	B	205	LEU	0	0.012	0.026	59.406	0.001	0.001	0.000	0.000	0.000	0.000
193	B	206	ALA	0	-0.043	-0.039	54.651	0.001	0.001	0.000	0.000	0.000	0.000
194	B	207	ALA	0	-0.090	-0.045	56.421	0.001	0.001	0.000	0.000	0.000	0.000
195	B	208	GLY	0	0.041	0.029	57.869	0.000	0.000	0.000	0.000	0.000	0.000
196	B	209	LYS	1	0.906	0.970	60.979	0.026	0.026	0.000	0.000	0.000	0.000
197	B	210	PHE	0	0.100	0.015	63.558	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	211	GLN	0	0.020	0.023	65.091	0.000	0.000	0.000	0.000	0.000	0.000
199	B	212	VAL	0	-0.009	-0.003	62.721	0.000	0.000	0.000	0.000	0.000	0.000
200	B	213	VAL	0	-0.065	-0.026	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	214	PHE	0	0.001	0.005	66.839	0.000	0.000	0.000	0.000	0.000	0.000
202	B	215	ASN	0	-0.006	0.000	69.107	0.000	0.000	0.000	0.000	0.000	0.000
203	B	216	PRO	0	-0.025	0.013	65.449	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	217	PRO	0	-0.001	-0.005	63.154	0.000	0.000	0.000	0.000	0.000	0.000
205	B	218	TRP	0	-0.063	-0.032	61.332	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	219	GLY	0	-0.009	-0.017	66.462	0.000	0.000	0.000	0.000	0.000	0.000
207	B	220	ASP	-1	-0.790	-0.911	69.161	-0.018	-0.018	0.000	0.000	0.000	0.000
208	B	221	ILE	0	0.032	0.023	65.436	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	222	ASN	0	-0.012	-0.018	66.289	0.000	0.000	0.000	0.000	0.000	0.000
210	B	223	LYS	1	0.899	0.981	66.349	0.025	0.025	0.000	0.000	0.000	0.000
211	B	224	THR	0	-0.006	0.007	64.123	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	225	GLY	0	0.010	0.002	61.976	0.000	0.000	0.000	0.000	0.000	0.000
213	B	226	ARG	1	0.914	0.951	57.884	0.034	0.034	0.000	0.000	0.000	0.000
214	B	227	SER	0	0.021	0.005	57.362	0.001	0.001	0.000	0.000	0.000	0.000
215	B	228	GLY	0	0.037	0.028	60.249	0.001	0.001	0.000	0.000	0.000	0.000
216	B	229	ILE	0	-0.016	-0.005	56.432	0.001	0.001	0.000	0.000	0.000	0.000
217	B	230	PRO	0	0.063	0.012	60.659	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	231	LEU	0	0.034	0.011	60.564	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	232	ALA	0	0.043	0.025	59.835	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	233	VAL	0	0.008	0.014	56.798	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	234	THR	0	0.009	-0.005	55.525	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	235	SER	0	-0.076	-0.054	54.875	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	236	MET	0	0.026	0.010	54.887	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	237	VAL	0	0.006	0.009	50.640	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	238	LYS	1	0.938	0.962	49.351	0.044	0.044	0.000	0.000	0.000	0.000
226	B	239	VAL	0	-0.014	-0.001	50.292	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	240	ALA	0	-0.014	0.000	48.674	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	241	GLU	-1	-0.918	-0.967	45.963	-0.046	-0.046	0.000	0.000	0.000	0.000
229	B	242	LEU	0	-0.117	-0.052	45.142	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	243	ASP	-1	-0.774	-0.870	46.602	-0.042	-0.042	0.000	0.000	0.000	0.000
231	B	244	GLY	0	-0.003	0.000	44.968	0.001	0.001	0.000	0.000	0.000	0.000
232	B	245	HIS	0	0.023	-0.002	45.190	0.002	0.002	0.000	0.000	0.000	0.000
233	B	246	LYS	1	0.884	0.931	45.604	0.022	0.022	0.000	0.000	0.000	0.000
234	B	247	ARG	1	0.981	1.007	48.444	0.029	0.029	0.000	0.000	0.000	0.000
235	B	248	LEU	0	0.023	0.012	50.125	0.001	0.001	0.000	0.000	0.000	0.000
236	B	249	GLU	-1	-0.885	-0.946	51.360	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	250	ASP	-1	-0.846	-0.917	52.184	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	251	ILE	0	0.048	0.022	55.210	0.001	0.001	0.000	0.000	0.000	0.000
239	B	252	ARG	1	0.895	0.943	54.485	0.014	0.014	0.000	0.000	0.000	0.000
240	B	253	LYS	1	0.854	0.913	54.698	0.017	0.017	0.000	0.000	0.000	0.000
241	B	254	THR	0	0.009	0.014	59.244	0.001	0.001	0.000	0.000	0.000	0.000
242	B	255	LEU	0	-0.011	-0.010	60.985	0.001	0.001	0.000	0.000	0.000	0.000
243	B	256	LEU	0	-0.045	-0.007	61.041	0.001	0.001	0.000	0.000	0.000	0.000
244	B	257	ASP	-1	-0.882	-0.939	63.119	-0.012	-0.012	0.000	0.000	0.000	0.000
245	B	258	LEU	0	-0.072	-0.042	65.426	0.000	0.000	0.000	0.000	0.000	0.000
246	B	259	LYS	1	0.913	0.960	67.058	0.007	0.007	0.000	0.000	0.000	0.000
247	B	260	LYS	1	0.922	0.962	68.529	0.009	0.009	0.000	0.000	0.000	0.000
248	B	261	TRP	0	0.009	0.008	69.908	0.000	0.000	0.000	0.000	0.000	0.000
249	B	262	ILE	0	0.015	0.005	70.912	0.000	0.000	0.000	0.000	0.000	0.000
250	B	263	GLU	-1	-0.965	-0.993	72.404	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	264	ASP	-1	-0.891	-0.944	73.824	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	265	ASN	0	-0.075	-0.043	74.897	0.000	0.000	0.000	0.000	0.000	0.000
253	B	266	LYS	1	0.886	0.954	75.298	0.008	0.008	0.000	0.000	0.000	0.000
254	B	267	ASP	-1	-0.899	-0.949	78.969	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	268	GLU	-1	-0.972	-0.974	78.481	-0.011	-0.011	0.000	0.000	0.000	0.000
256	B	269	LEU	0	-0.150	-0.072	74.864	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	270	GLU	-1	-0.891	-0.949	79.014	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	271	ASP	-1	-0.843	-0.926	79.536	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	272	GLY	0	-0.048	-0.021	78.253	0.000	0.000	0.000	0.000	0.000	0.000
260	B	273	LYS	1	0.889	0.924	76.219	0.013	0.013	0.000	0.000	0.000	0.000
261	B	274	GLY	0	0.019	0.010	73.681	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	275	ASP	-1	-0.898	-0.955	72.434	-0.008	-0.008	0.000	0.000	0.000	0.000
263	B	276	GLU	-1	-0.907	-0.953	71.596	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	277	LEU	0	0.029	0.034	68.974	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	278	VAL	0	0.071	0.033	67.280	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	279	LYS	1	0.944	1.018	66.540	0.009	0.009	0.000	0.000	0.000	0.000
267	B	280	THR	0	-0.008	-0.007	66.176	0.000	0.000	0.000	0.000	0.000	0.000
268	B	281	LEU	0	0.025	-0.002	63.255	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	282	THR	0	-0.072	-0.078	62.134	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	283	LYS	1	0.887	0.950	61.309	0.015	0.015	0.000	0.000	0.000	0.000
271	B	284	GLN	0	0.005	-0.009	60.768	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	285	LEU	0	0.050	0.026	55.951	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	286	ALA	0	-0.045	-0.014	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	287	ASP	-1	-0.830	-0.923	55.991	-0.018	-0.018	0.000	0.000	0.000	0.000
275	B	288	ALA	0	-0.041	-0.023	54.524	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	289	ILE	0	-0.038	-0.032	51.724	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	290	GLU	-1	-0.816	-0.899	51.027	-0.017	-0.017	0.000	0.000	0.000	0.000
278	B	291	LEU	0	-0.024	-0.021	50.763	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	292	ALA	0	0.015	0.021	48.615	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	293	LYS	1	0.846	0.935	46.478	0.014	0.014	0.000	0.000	0.000	0.000
281	B	294	LYS	1	0.844	0.897	46.277	0.022	0.022	0.000	0.000	0.000	0.000
282	B	295	SER	0	-0.013	0.010	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	296	SER	0	0.031	0.014	43.903	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	297	ALA	0	0.018	0.001	42.251	-0.003	-0.003	0.000	0.000	0.000	0.000
285	B	298	LEU	0	-0.001	-0.006	41.431	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	299	ARG	1	0.914	0.976	39.306	0.043	0.043	0.000	0.000	0.000	0.000
287	B	300	ALA	0	-0.021	-0.005	37.730	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	301	GLN	0	-0.013	-0.009	36.320	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	302	GLY	0	0.009	0.004	35.715	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	303	ALA	0	0.035	0.015	33.551	0.002	0.002	0.000	0.000	0.000	0.000
291	B	304	GLN	0	-0.043	-0.017	31.558	-0.013	-0.013	0.000	0.000	0.000	0.000
292	B	305	ILE	0	0.016	0.005	25.560	0.005	0.005	0.000	0.000	0.000	0.000
293	B	306	ASP	-1	-0.823	-0.887	25.826	-0.127	-0.127	0.000	0.000	0.000	0.000
294	B	307	SER	0	0.025	-0.027	22.507	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	308	ILE	0	0.022	0.007	17.965	-0.008	-0.008	0.000	0.000	0.000	0.000
296	B	309	PHE	0	-0.024	0.006	20.476	0.012	0.012	0.000	0.000	0.000	0.000
297	B	310	SER	0	0.033	0.013	21.873	0.018	0.018	0.000	0.000	0.000	0.000
298	B	311	SER	0	0.017	0.036	17.579	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	312	TYR	0	0.006	-0.042	14.634	0.020	0.020	0.000	0.000	0.000	0.000
300	B	313	TYR	0	-0.084	-0.037	18.252	0.036	0.036	0.000	0.000	0.000	0.000
301	B	314	TRP	0	0.009	-0.018	19.095	0.019	0.019	0.000	0.000	0.000	0.000
302	B	315	ALA	0	-0.016	-0.008	14.292	0.021	0.021	0.000	0.000	0.000	0.000
303	B	316	TRP	0	-0.029	-0.036	15.857	0.043	0.043	0.000	0.000	0.000	0.000
304	B	317	LYS	1	0.894	0.965	17.746	0.004	0.004	0.000	0.000	0.000	0.000
305	B	318	ALA	0	-0.025	-0.011	16.194	0.021	0.021	0.000	0.000	0.000	0.000
306	B	319	GLY	0	-0.084	-0.043	15.810	0.034	0.034	0.000	0.000	0.000	0.000
307	B	320	ILE	0	-0.030	-0.011	10.705	0.102	0.102	0.000	0.000	0.000	0.000
308	B	321	THR	0	0.020	0.004	11.037	0.030	0.030	0.000	0.000	0.000	0.000
309	B	322	PRO	0	0.049	0.000	9.783	0.045	0.045	0.000	0.000	0.000	0.000
310	B	323	VAL	0	0.033	0.027	6.774	-0.200	-0.200	0.000	0.000	0.000	0.000
311	B	324	THR	0	-0.008	0.005	5.569	0.862	0.862	0.000	0.000	0.000	0.000
312	B	325	PHE	0	0.032	0.015	7.067	-0.349	-0.349	0.000	0.000	0.000	0.000
313	B	326	PRO	0	0.048	0.012	3.230	-0.274	0.003	0.011	-0.079	-0.209	0.000
314	B	327	THR	0	-0.004	-0.005	4.045	-0.631	-0.441	0.001	-0.024	-0.167	0.000
315	B	328	LEU	0	-0.030	-0.009	5.704	0.061	0.061	0.000	0.000	0.000	0.000
316	B	329	SER	0	-0.008	0.003	7.589	-0.136	-0.136	0.000	0.000	0.000	0.000
317	B	330	GLN	0	0.030	0.015	6.063	-0.255	-0.255	0.000	0.000	0.000	0.000
318	B	331	PHE	0	-0.032	-0.025	8.165	0.229	0.229	0.000	0.000	0.000	0.000
319	B	332	LEU	0	-0.038	-0.030	10.790	0.113	0.113	0.000	0.000	0.000	0.000
320	B	333	PHE	0	0.044	0.029	10.969	0.066	0.066	0.000	0.000	0.000	0.000
321	B	334	GLU	-1	-0.819	-0.910	10.940	-1.072	-1.072	0.000	0.000	0.000	0.000
322	B	335	MET	0	-0.109	-0.043	13.777	0.142	0.142	0.000	0.000	0.000	0.000
323	B	336	GLY	0	0.055	0.035	16.347	0.073	0.073	0.000	0.000	0.000	0.000
324	B	337	GLN	0	0.015	0.027	14.169	0.052	0.052	0.000	0.000	0.000	0.000
325	B	338	GLY	0	-0.002	-0.009	18.464	0.034	0.034	0.000	0.000	0.000	0.000
326	B	339	PRO	0	0.021	0.035	21.186	-0.006	-0.006	0.000	0.000	0.000	0.000
327	B	340	ARG	1	0.828	0.892	16.411	0.569	0.569	0.000	0.000	0.000	0.000
328	B	341	GLY	0	0.051	0.008	20.033	0.015	0.015	0.000	0.000	0.000	0.000
329	B	342	GLY	0	0.068	0.043	21.023	0.022	0.022	0.000	0.000	0.000	0.000
330	B	343	LYS	1	1.015	0.994	22.729	0.147	0.147	0.000	0.000	0.000	0.000
331	B	344	LYS	1	0.882	0.944	20.973	0.278	0.278	0.000	0.000	0.000	0.000
332	B	345	MET	0	0.044	0.051	17.536	-0.011	-0.011	0.000	0.000	0.000	0.000
333	B	346	ILE	0	0.082	0.030	18.333	0.005	0.005	0.000	0.000	0.000	0.000
334	B	347	LYS	1	0.940	0.977	20.435	0.140	0.140	0.000	0.000	0.000	0.000
335	B	348	ALA	0	0.005	-0.001	15.606	0.018	0.018	0.000	0.000	0.000	0.000
336	B	349	LEU	0	-0.018	-0.001	14.600	0.015	0.015	0.000	0.000	0.000	0.000
337	B	350	THR	0	-0.061	-0.046	16.711	0.059	0.059	0.000	0.000	0.000	0.000
338	B	351	ASN	0	-0.032	-0.024	17.278	0.052	0.052	0.000	0.000	0.000	0.000
339	B	352	THR	0	-0.028	0.019	11.454	0.034	0.034	0.000	0.000	0.000	0.000
340	B	353	PRO	0	0.047	0.022	10.672	0.039	0.039	0.000	0.000	0.000	0.000
341	B	354	LEU	0	-0.041	-0.007	7.581	0.109	0.109	0.000	0.000	0.000	0.000
342	B	355	LYS	1	0.994	0.968	12.044	-0.536	-0.536	0.000	0.000	0.000	0.000
343	B	356	TRP	0	0.007	0.006	8.844	-0.116	-0.116	0.000	0.000	0.000	0.000
344	B	357	GLY	0	0.037	0.031	14.020	-0.065	-0.065	0.000	0.000	0.000	0.000
345	B	358	LYS	1	0.983	0.974	15.077	-0.081	-0.081	0.000	0.000	0.000	0.000
346	B	359	LYS	1	0.951	0.982	17.333	-0.210	-0.210	0.000	0.000	0.000	0.000
347	B	360	ILE	0	0.039	0.024	15.675	-0.011	-0.011	0.000	0.000	0.000	0.000
348	B	361	ILE	0	-0.025	-0.006	18.698	-0.012	-0.012	0.000	0.000	0.000	0.000
349	B	362	SER	0	-0.052	-0.025	21.165	0.003	0.003	0.000	0.000	0.000	0.000
350	B	363	LEU	0	-0.067	-0.026	20.129	0.008	0.008	0.000	0.000	0.000	0.000
351	B	364	PHE	0	-0.020	-0.030	20.201	-0.015	-0.015	0.000	0.000	0.000	0.000
352	B	365	ALA	0	-0.017	-0.027	25.026	0.010	0.010	0.000	0.000	0.000	0.000
353	B	366	GLU	-1	-0.920	-0.948	28.663	-0.036	-0.036	0.000	0.000	0.000	0.000
354	B	367	ASP	-1	-0.964	-1.005	30.324	-0.088	-0.088	0.000	0.000	0.000	0.000
355	B	368	ASP	-1	-0.945	-0.959	32.831	-0.038	-0.038	0.000	0.000	0.000	0.000
356	B	369	PHE	0	-0.079	-0.038	34.016	0.003	0.003	0.000	0.000	0.000	0.000
357	B	370	ASN	0	0.027	0.004	36.179	-0.002	-0.002	0.000	0.000	0.000	0.000
358	B	371	GLY	0	0.004	0.020	39.050	0.000	0.000	0.000	0.000	0.000	0.000
359	B	372	ASN	0	0.017	0.006	38.368	-0.005	-0.005	0.000	0.000	0.000	0.000
360	B	373	LYS	1	0.941	0.985	31.908	0.073	0.073	0.000	0.000	0.000	0.000
361	B	374	LEU	0	-0.078	-0.029	33.640	-0.006	-0.006	0.000	0.000	0.000	0.000
362	B	375	TYR	0	-0.037	-0.035	35.249	0.001	0.001	0.000	0.000	0.000	0.000
363	B	376	MET	0	0.080	0.056	30.197	0.003	0.003	0.000	0.000	0.000	0.000
364	B	377	HIS	0	0.042	0.012	29.850	-0.006	-0.006	0.000	0.000	0.000	0.000
365	B	378	PRO	0	-0.013	-0.010	29.098	-0.005	-0.005	0.000	0.000	0.000	0.000
366	B	379	GLY	0	-0.004	-0.002	26.051	-0.011	-0.011	0.000	0.000	0.000	0.000
367	B	380	VAL	0	0.003	0.003	25.894	0.009	0.009	0.000	0.000	0.000	0.000
368	B	381	LEU	0	-0.031	-0.005	19.717	-0.014	-0.014	0.000	0.000	0.000	0.000
369	B	382	THR	0	0.089	0.037	24.259	0.006	0.006	0.000	0.000	0.000	0.000
370	B	383	ALA	0	0.065	0.021	22.692	-0.016	-0.016	0.000	0.000	0.000	0.000
371	B	384	GLY	0	0.061	0.036	22.669	-0.022	-0.022	0.000	0.000	0.000	0.000
372	B	385	ARG	1	0.924	1.029	23.819	0.083	0.083	0.000	0.000	0.000	0.000
373	B	386	MET	0	0.046	0.033	16.386	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	387	SER	0	-0.047	-0.075	18.904	-0.036	-0.036	0.000	0.000	0.000	0.000
375	B	388	GLU	-1	-0.855	-0.907	21.100	-0.205	-0.205	0.000	0.000	0.000	0.000
376	B	389	MET	0	0.019	0.012	15.033	-0.005	-0.005	0.000	0.000	0.000	0.000
377	B	390	GLY	0	-0.017	-0.014	15.974	-0.057	-0.057	0.000	0.000	0.000	0.000
378	B	391	ALA	0	-0.003	0.002	16.657	-0.054	-0.054	0.000	0.000	0.000	0.000
379	B	392	CYS	0	-0.114	-0.035	17.397	0.009	0.009	0.000	0.000	0.000	0.000
380	B	393	PHE	0	0.004	-0.041	12.135	-0.013	-0.013	0.000	0.000	0.000	0.000
381	B	394	GLY	0	-0.011	0.001	11.981	-0.175	-0.175	0.000	0.000	0.000	0.000
382	B	395	VAL	0	0.035	0.015	13.569	0.022	0.022	0.000	0.000	0.000	0.000
383	B	396	VAL	0	0.013	-0.009	11.551	-0.016	-0.016	0.000	0.000	0.000	0.000
384	B	397	PRO	0	-0.009	0.021	8.159	0.003	0.003	0.000	0.000	0.000	0.000
385	B	398	VAL	0	0.011	-0.009	6.370	-0.292	-0.292	0.000	0.000	0.000	0.000
386	B	399	SER	0	-0.029	-0.018	2.505	-1.170	0.693	0.529	-0.961	-1.431	-0.005
387	B	400	ASN	0	-0.029	-0.016	3.559	-1.190	-0.458	0.012	-0.193	-0.551	-0.001
388	B	401	PRO	0	0.065	0.036	6.008	0.419	0.419	0.000	0.000	0.000	0.000
389	B	402	GLU	-1	-0.912	-0.962	9.421	-0.533	-0.533	0.000	0.000	0.000	0.000
390	B	403	ASP	-1	-0.893	-0.937	9.092	-1.514	-1.514	0.000	0.000	0.000	0.000
391	B	404	ALA	0	-0.024	-0.032	11.451	0.096	0.096	0.000	0.000	0.000	0.000
392	B	405	VAL	0	-0.017	0.007	13.963	0.090	0.090	0.000	0.000	0.000	0.000
393	B	406	LEU	0	-0.056	-0.025	13.108	0.072	0.072	0.000	0.000	0.000	0.000
394	B	407	GLY	0	-0.017	0.006	16.483	0.066	0.066	0.000	0.000	0.000	0.000
395	B	408	SER	0	-0.041	-0.040	15.568	-0.016	-0.016	0.000	0.000	0.000	0.000
396	B	409	GLY	0	-0.035	-0.010	17.719	0.037	0.037	0.000	0.000	0.000	0.000
397	B	410	HIS	0	-0.026	-0.005	16.261	0.073	0.073	0.000	0.000	0.000	0.000
398	B	411	SER	0	0.052	-0.003	21.539	0.015	0.015	0.000	0.000	0.000	0.000
399	B	412	LYS	1	0.893	0.946	23.375	0.196	0.196	0.000	0.000	0.000	0.000
400	B	413	SER	0	0.011	0.005	21.776	0.002	0.002	0.000	0.000	0.000	0.000
401	B	414	LEU	0	0.037	0.023	24.319	0.006	0.006	0.000	0.000	0.000	0.000
402	B	415	LEU	0	-0.065	-0.032	27.779	0.011	0.011	0.000	0.000	0.000	0.000
403	B	416	ASN	0	-0.043	-0.024	24.830	0.030	0.030	0.000	0.000	0.000	0.000
404	B	417	TYR	0	0.001	-0.002	27.833	0.002	0.002	0.000	0.000	0.000	0.000
405	B	418	LYS	1	0.902	0.969	30.394	0.169	0.169	0.000	0.000	0.000	0.000
406	B	419	ILE	0	-0.025	-0.020	33.388	0.002	0.002	0.000	0.000	0.000	0.000
407	B	420	ASP	-1	-0.860	-0.938	36.455	-0.128	-0.128	0.000	0.000	0.000	0.000
408	B	421	THR	0	0.034	0.002	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	422	ASN	0	-0.004	0.001	37.503	0.000	0.000	0.000	0.000	0.000	0.000
410	B	423	ALA	0	0.027	0.029	35.779	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	424	GLY	0	-0.007	-0.016	37.652	-0.005	-0.005	0.000	0.000	0.000	0.000
412	B	425	ASN	0	-0.033	-0.027	37.235	-0.008	-0.008	0.000	0.000	0.000	0.000
413	B	426	PRO	0	0.020	0.002	32.917	0.001	0.001	0.000	0.000	0.000	0.000
414	B	427	CYS	0	-0.021	0.005	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
415	B	428	ALA	0	0.018	-0.004	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	429	LYS	1	0.890	0.963	35.893	0.142	0.142	0.000	0.000	0.000	0.000
417	B	430	GLU	-1	-0.790	-0.918	30.811	-0.193	-0.193	0.000	0.000	0.000	0.000
418	B	431	ILE	0	-0.058	-0.022	33.609	0.001	0.001	0.000	0.000	0.000	0.000
419	B	432	VAL	0	0.022	0.008	34.811	0.004	0.004	0.000	0.000	0.000	0.000
420	B	433	GLN	0	0.049	0.039	34.622	0.004	0.004	0.000	0.000	0.000	0.000
421	B	434	LEU	0	0.004	-0.010	30.214	0.000	0.000	0.000	0.000	0.000	0.000
422	B	435	PHE	0	-0.020	-0.015	34.197	0.003	0.003	0.000	0.000	0.000	0.000
423	B	436	ARG	1	0.813	0.904	37.392	0.124	0.124	0.000	0.000	0.000	0.000
424	B	437	ILE	0	0.017	-0.003	33.542	0.003	0.003	0.000	0.000	0.000	0.000
425	B	438	GLN	0	0.006	-0.002	34.192	0.003	0.003	0.000	0.000	0.000	0.000
426	B	439	LYS	1	0.897	0.950	36.862	0.104	0.104	0.000	0.000	0.000	0.000
427	B	440	ALA	0	-0.032	0.005	39.083	0.005	0.005	0.000	0.000	0.000	0.000
428	B	441	GLY	0	0.001	0.004	38.694	0.003	0.003	0.000	0.000	0.000	0.000
429	B	442	PHE	0	-0.073	-0.048	34.372	0.000	0.000	0.000	0.000	0.000	0.000
430	B	443	ASP	-1	-0.898	-0.936	39.930	-0.074	-0.074	0.000	0.000	0.000	0.000
431	B	444	LEU	0	-0.020	-0.024	38.217	0.000	0.000	0.000	0.000	0.000	0.000
432	B	445	ASP	-1	-0.879	-0.936	41.134	-0.074	-0.074	0.000	0.000	0.000	0.000
433	B	446	SER	0	0.026	0.014	43.547	0.002	0.002	0.000	0.000	0.000	0.000
434	B	447	MET	0	-0.008	0.009	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	448	ASP	-1	-0.851	-0.921	36.594	-0.069	-0.069	0.000	0.000	0.000	0.000
436	B	449	ILE	0	-0.101	-0.061	32.633	0.000	0.000	0.000	0.000	0.000	0.000
437	B	450	VAL	0	0.082	0.055	35.499	-0.005	-0.005	0.000	0.000	0.000	0.000
438	B	451	ALA	0	-0.035	-0.027	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	452	SER	0	0.063	0.020	32.543	-0.002	-0.002	0.000	0.000	0.000	0.000
440	B	453	GLH	0	-0.017	-0.046	34.299	0.001	0.001	0.000	0.000	0.000	0.000
441	B	454	HIS	0	-0.024	-0.015	31.421	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	455	LEU	0	0.018	-0.004	28.649	0.000	0.000	0.000	0.000	0.000	0.000
443	B	456	LEU	0	0.051	0.033	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	457	HIS	0	-0.017	-0.009	35.624	0.002	0.002	0.000	0.000	0.000	0.000
445	B	458	GLN	0	0.004	-0.017	29.681	-0.006	-0.006	0.000	0.000	0.000	0.000
446	B	459	SER	0	0.053	0.034	34.097	0.003	0.003	0.000	0.000	0.000	0.000
447	B	460	LEU	0	-0.008	-0.008	35.158	0.004	0.004	0.000	0.000	0.000	0.000
448	B	461	VAL	0	-0.057	-0.022	35.850	0.006	0.006	0.000	0.000	0.000	0.000
449	B	462	GLY	0	-0.005	0.000	36.338	0.005	0.005	0.000	0.000	0.000	0.000
450	B	463	LYS	1	0.891	0.956	29.220	0.138	0.138	0.000	0.000	0.000	0.000
451	B	464	ARG	1	0.884	0.963	31.582	0.120	0.120	0.000	0.000	0.000	0.000
452	B	465	CYS	0	0.043	0.029	25.550	-0.020	-0.020	0.000	0.000	0.000	0.000
453	B	466	HIS	0	0.002	0.005	20.654	0.038	0.038	0.000	0.000	0.000	0.000
454	B	467	PHE	0	0.022	0.011	18.751	0.013	0.013	0.000	0.000	0.000	0.000
455	B	468	GLN	0	0.022	0.006	24.726	0.016	0.016	0.000	0.000	0.000	0.000
456	B	469	ASN	0	-0.028	-0.015	28.445	0.006	0.006	0.000	0.000	0.000	0.000
457	B	470	ALA	0	0.060	0.017	30.154	0.004	0.004	0.000	0.000	0.000	0.000
458	B	471	TYR	0	-0.029	-0.001	33.385	0.008	0.008	0.000	0.000	0.000	0.000
459	B	472	LYS	1	0.880	0.941	34.742	0.056	0.056	0.000	0.000	0.000	0.000
460	B	473	VAL	0	0.009	0.024	36.745	0.002	0.002	0.000	0.000	0.000	0.000
461	B	474	LYS	1	0.959	1.006	38.960	0.052	0.052	0.000	0.000	0.000	0.000
462	B	475	GLY	0	0.082	0.073	42.413	-0.003	-0.003	0.000	0.000	0.000	0.000
463	B	476	ASN	0	-0.017	-0.022	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
464	B	477	ALA	0	0.030	0.002	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
465	B	478	THR	0	-0.009	-0.001	42.564	-0.002	-0.002	0.000	0.000	0.000	0.000
466	B	479	ASN	0	-0.050	0.001	45.384	0.007	0.007	0.000	0.000	0.000	0.000
467	B	480	VAL	0	0.027	0.008	47.184	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	481	GLU	-1	-0.918	-0.949	46.314	-0.080	-0.080	0.000	0.000	0.000	0.000
469	B	482	NME	0	0.005	0.007	43.523	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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