FMO DATABASE

FMODB ID: YVL42

Calculation Name: 4KNC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KNC

Chain ID: B

ChEMBL ID:

UniProt ID: Q51372

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	-7469442.181195
FMO2-HF: Nuclear repulsion	7304010.611832
FMO2-HF: Total energy	-165431.569363
FMO2-MP2: Total energy	-165919.655223

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:42:ASN)

Summations of interaction energy for fragment #1(B:42:ASN)

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.
-13.805	-6.195	5.703	-5.323	-7.99	-0.015

Interaction energy analysis for fragmet #1(B:42:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.009

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	44	CYS	0	-0.064	-0.020	3.672	-1.641	-0.002	-0.014	-0.821	-0.803	0.002
4	B	45	PRO	0	0.083	0.016	6.307	0.085	0.085	0.000	0.000	0.000	0.000
5	B	46	ALA	0	0.000	0.003	8.068	0.037	0.037	0.000	0.000	0.000	0.000
6	B	47	ALA	0	0.004	0.005	7.776	0.005	0.005	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.029	0.017	8.969	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	49	TYR	0	0.001	0.007	10.594	0.011	0.011	0.000	0.000	0.000	0.000
9	B	50	ASP	-1	-0.779	-0.887	14.284	-0.150	-0.150	0.000	0.000	0.000	0.000
10	B	51	SER	0	0.005	0.006	17.005	-0.017	-0.017	0.000	0.000	0.000	0.000
11	B	52	ARG	1	0.907	0.958	13.826	0.166	0.166	0.000	0.000	0.000	0.000
12	B	53	TYR	0	-0.094	-0.061	11.279	-0.063	-0.063	0.000	0.000	0.000	0.000
13	B	54	ASN	0	0.013	0.013	17.805	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	55	THR	0	0.014	-0.002	19.969	0.005	0.005	0.000	0.000	0.000	0.000
15	B	56	LYS	1	0.997	0.986	21.525	0.115	0.115	0.000	0.000	0.000	0.000
16	B	57	TYR	0	0.015	0.006	14.098	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	58	LEU	0	0.020	0.000	14.843	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	59	GLY	0	0.081	0.058	17.151	-0.023	-0.023	0.000	0.000	0.000	0.000
19	B	60	PHE	0	-0.027	0.004	17.637	0.010	0.010	0.000	0.000	0.000	0.000
20	B	61	PHE	0	-0.008	-0.031	13.286	-0.050	-0.050	0.000	0.000	0.000	0.000
21	B	62	THR	0	0.013	0.039	14.043	-0.038	-0.038	0.000	0.000	0.000	0.000
22	B	63	HIS	1	0.900	0.947	11.270	0.111	0.111	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.025	-0.021	8.742	0.008	0.008	0.000	0.000	0.000	0.000
24	B	65	VAL	0	-0.027	-0.006	8.007	0.125	0.125	0.000	0.000	0.000	0.000
25	B	66	GLN	0	0.012	0.007	2.581	-10.154	-6.709	1.689	-2.279	-2.856	-0.013
26	B	67	ALA	0	0.007	0.005	5.600	0.311	0.311	0.000	0.000	0.000	0.000
27	B	68	GLN	0	-0.053	-0.032	6.650	-0.159	-0.159	0.000	0.000	0.000	0.000
28	B	69	ASP	-1	-0.804	-0.889	7.650	-1.391	-1.391	0.000	0.000	0.000	0.000
29	B	70	ASP	-1	-0.859	-0.917	5.010	-3.355	-3.355	0.000	0.000	0.000	0.000
30	B	71	TRP	0	-0.036	-0.021	6.067	0.030	0.030	0.000	0.000	0.000	0.000
31	B	72	LEU	0	-0.012	0.018	4.766	-0.043	0.012	-0.001	-0.004	-0.050	0.000
32	B	73	PHE	0	-0.011	-0.010	8.520	0.114	0.114	0.000	0.000	0.000	0.000
33	B	74	ARG	1	0.819	0.925	11.226	0.440	0.440	0.000	0.000	0.000	0.000
34	B	75	THR	0	0.026	0.009	13.398	0.018	0.018	0.000	0.000	0.000	0.000
35	B	76	THR	0	-0.028	-0.032	15.691	0.012	0.012	0.000	0.000	0.000	0.000
36	B	77	TYR	0	-0.039	-0.032	17.755	0.012	0.012	0.000	0.000	0.000	0.000
37	B	78	ASP	-1	-0.771	-0.888	14.774	-0.464	-0.464	0.000	0.000	0.000	0.000
38	B	79	LEU	0	-0.038	-0.015	13.797	0.012	0.012	0.000	0.000	0.000	0.000
39	B	80	ARG	1	0.828	0.941	18.224	0.191	0.191	0.000	0.000	0.000	0.000
40	B	81	THR	0	0.010	-0.020	21.577	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	82	ASP	-1	-0.867	-0.902	24.723	-0.121	-0.121	0.000	0.000	0.000	0.000
42	B	83	PHE	0	0.020	-0.012	23.949	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	84	GLY	0	0.029	0.018	29.030	0.009	0.009	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.041	0.017	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	86	SER	0	0.041	0.025	34.435	0.005	0.005	0.000	0.000	0.000	0.000
46	B	87	ALA	0	0.019	-0.010	37.480	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	88	GLU	-1	-0.769	-0.863	40.903	-0.061	-0.061	0.000	0.000	0.000	0.000
48	B	89	GLY	0	0.073	0.041	38.073	0.000	0.000	0.000	0.000	0.000	0.000
49	B	90	TRP	0	-0.034	-0.024	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	91	ARG	1	0.847	0.908	40.512	0.059	0.059	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.803	-0.893	40.995	-0.074	-0.074	0.000	0.000	0.000	0.000
52	B	93	LEU	0	-0.011	0.004	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	94	ARG	1	0.826	0.903	41.186	0.064	0.064	0.000	0.000	0.000	0.000
54	B	95	ALA	0	-0.001	0.000	44.402	0.001	0.001	0.000	0.000	0.000	0.000
55	B	96	LEU	0	0.043	0.009	40.577	0.001	0.001	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.838	0.913	43.049	0.069	0.069	0.000	0.000	0.000	0.000
57	B	98	ASP	-1	-0.828	-0.908	44.633	-0.061	-0.061	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.825	-0.879	47.423	-0.056	-0.056	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.010	-0.016	42.671	0.001	0.001	0.000	0.000	0.000	0.000
60	B	101	LYS	1	0.865	0.925	47.218	0.064	0.064	0.000	0.000	0.000	0.000
61	B	102	ARG	1	0.721	0.830	49.223	0.058	0.058	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.811	0.903	49.609	0.064	0.064	0.000	0.000	0.000	0.000
63	B	104	GLY	0	-0.022	-0.004	51.187	0.000	0.000	0.000	0.000	0.000	0.000
64	B	105	ILE	0	-0.046	-0.013	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.799	-0.879	44.808	-0.069	-0.069	0.000	0.000	0.000	0.000
66	B	107	LEU	0	-0.020	-0.012	39.139	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	108	VAL	0	0.019	-0.001	36.727	0.001	0.001	0.000	0.000	0.000	0.000
68	B	109	VAL	0	-0.016	0.005	33.725	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	110	VAL	0	-0.034	-0.027	29.670	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	111	TYR	0	0.061	0.022	29.639	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	112	GLN	0	0.001	0.006	23.242	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	113	PRO	0	0.030	0.031	24.277	0.000	0.000	0.000	0.000	0.000	0.000
73	B	114	THR	0	0.031	0.019	20.272	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.833	0.891	12.099	0.707	0.707	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.018	0.020	17.266	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	117	LEU	0	-0.043	-0.016	18.196	0.016	0.016	0.000	0.000	0.000	0.000
77	B	118	VAL	0	0.030	0.025	20.663	0.013	0.013	0.000	0.000	0.000	0.000
78	B	119	ASN	0	-0.036	-0.049	16.223	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	120	ARG	1	0.935	0.972	16.086	0.100	0.100	0.000	0.000	0.000	0.000
80	B	121	GLU	-1	-0.756	-0.863	16.222	-0.158	-0.158	0.000	0.000	0.000	0.000
81	B	122	LYS	1	0.913	0.976	12.564	0.440	0.440	0.000	0.000	0.000	0.000
82	B	123	LEU	0	-0.003	0.007	11.582	-0.060	-0.060	0.000	0.000	0.000	0.000
83	B	124	SER	0	0.002	-0.024	8.835	0.002	0.002	0.000	0.000	0.000	0.000
84	B	125	PRO	0	0.030	-0.003	10.952	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	126	ALA	0	0.020	0.013	11.257	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	127	GLU	-1	-0.771	-0.865	9.626	0.060	0.060	0.000	0.000	0.000	0.000
87	B	128	LYS	1	0.794	0.870	13.350	0.106	0.106	0.000	0.000	0.000	0.000
88	B	129	ALA	0	-0.054	-0.022	16.061	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	130	GLY	0	-0.014	-0.002	16.389	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	131	PHE	0	-0.032	-0.006	17.130	-0.013	-0.013	0.000	0.000	0.000	0.000
91	B	132	ASP	-1	-0.819	-0.907	18.822	-0.080	-0.080	0.000	0.000	0.000	0.000
92	B	133	TYR	0	-0.030	-0.036	21.496	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	134	GLU	-1	-0.790	-0.890	23.124	-0.102	-0.102	0.000	0.000	0.000	0.000
94	B	135	LEU	0	-0.056	-0.013	26.023	0.001	0.001	0.000	0.000	0.000	0.000
95	B	136	ALA	0	0.035	0.010	23.629	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	137	LYS	1	0.877	0.920	25.702	0.102	0.102	0.000	0.000	0.000	0.000
97	B	138	LYS	1	0.915	0.976	27.505	0.074	0.074	0.000	0.000	0.000	0.000
98	B	139	ASN	0	-0.026	-0.031	28.562	0.007	0.007	0.000	0.000	0.000	0.000
99	B	140	TYR	0	-0.009	-0.010	27.322	0.003	0.003	0.000	0.000	0.000	0.000
100	B	141	LEU	0	0.008	-0.003	29.610	0.002	0.002	0.000	0.000	0.000	0.000
101	B	142	ALA	0	-0.008	-0.001	32.590	0.004	0.004	0.000	0.000	0.000	0.000
102	B	143	THR	0	-0.045	-0.026	31.732	0.004	0.004	0.000	0.000	0.000	0.000
103	B	144	ILE	0	0.002	0.005	31.485	0.002	0.002	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.012	-0.001	34.819	0.004	0.004	0.000	0.000	0.000	0.000
105	B	146	ARG	1	0.923	0.966	36.706	0.081	0.081	0.000	0.000	0.000	0.000
106	B	147	PHE	0	0.038	0.005	32.767	0.003	0.003	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.860	0.919	36.215	0.099	0.099	0.000	0.000	0.000	0.000
108	B	149	GLN	0	-0.029	0.004	40.976	0.002	0.002	0.000	0.000	0.000	0.000
109	B	150	ALA	0	-0.028	-0.017	41.309	0.004	0.004	0.000	0.000	0.000	0.000
110	B	151	GLY	0	-0.011	-0.011	43.237	0.001	0.001	0.000	0.000	0.000	0.000
111	B	152	ILE	0	-0.027	0.001	38.546	0.000	0.000	0.000	0.000	0.000	0.000
112	B	153	TRP	0	0.007	0.010	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	154	THR	0	-0.026	-0.032	34.736	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	155	PRO	0	0.013	0.027	33.452	0.003	0.003	0.000	0.000	0.000	0.000
115	B	156	ASP	-1	-0.791	-0.883	33.038	-0.115	-0.115	0.000	0.000	0.000	0.000
116	B	157	PHE	0	0.013	-0.005	28.136	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	158	SER	0	-0.007	-0.013	28.602	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	159	PRO	0	-0.028	-0.012	28.762	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	160	LEU	0	-0.018	-0.012	25.894	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	161	PHE	0	-0.046	-0.031	24.214	-0.018	-0.018	0.000	0.000	0.000	0.000
121	B	162	ASP	-1	-0.847	-0.932	21.594	-0.153	-0.153	0.000	0.000	0.000	0.000
122	B	163	GLU	-1	-0.679	-0.792	20.482	-0.287	-0.287	0.000	0.000	0.000	0.000
123	B	164	LYS	1	0.754	0.859	21.273	0.155	0.155	0.000	0.000	0.000	0.000
124	B	165	GLU	-1	-0.892	-0.933	21.342	-0.183	-0.183	0.000	0.000	0.000	0.000
125	B	166	GLU	-1	-0.930	-0.963	20.605	-0.252	-0.252	0.000	0.000	0.000	0.000
126	B	167	HIS	0	-0.023	-0.001	19.737	-0.061	-0.061	0.000	0.000	0.000	0.000
127	B	168	ALA	0	0.008	0.003	16.836	0.016	0.016	0.000	0.000	0.000	0.000
128	B	169	TYR	0	0.007	-0.015	18.769	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	170	TYR	0	-0.070	-0.040	16.334	0.000	0.000	0.000	0.000	0.000	0.000
130	B	171	PHE	0	-0.030	-0.016	14.325	-0.025	-0.025	0.000	0.000	0.000	0.000
131	B	172	LYS	1	0.836	0.890	9.244	1.341	1.341	0.000	0.000	0.000	0.000
132	B	173	GLY	0	0.078	0.032	9.685	-0.111	-0.111	0.000	0.000	0.000	0.000
133	B	174	ASP	-1	-0.800	-0.865	10.503	-0.524	-0.524	0.000	0.000	0.000	0.000
134	B	175	HIS	0	0.062	0.027	14.119	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	176	HIS	1	0.789	0.889	17.295	0.437	0.437	0.000	0.000	0.000	0.000
136	B	177	TRP	0	0.025	0.018	18.318	-0.051	-0.051	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.024	-0.035	18.115	0.010	0.010	0.000	0.000	0.000	0.000
138	B	179	PRO	0	0.031	0.001	20.690	0.019	0.019	0.000	0.000	0.000	0.000
139	B	180	HIS	0	0.013	0.001	22.521	0.027	0.027	0.000	0.000	0.000	0.000
140	B	181	GLY	0	0.051	0.031	22.780	0.019	0.019	0.000	0.000	0.000	0.000
141	B	182	ALA	0	-0.014	0.011	23.734	0.022	0.022	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.854	0.930	26.358	0.172	0.172	0.000	0.000	0.000	0.000
143	B	184	ARG	1	0.774	0.859	22.088	0.263	0.263	0.000	0.000	0.000	0.000
144	B	185	SER	0	-0.026	-0.021	26.479	0.012	0.012	0.000	0.000	0.000	0.000
145	B	186	ALA	0	0.027	0.008	29.138	0.012	0.012	0.000	0.000	0.000	0.000
146	B	187	LYS	1	0.871	0.940	31.801	0.121	0.121	0.000	0.000	0.000	0.000
147	B	188	ILE	0	-0.008	-0.009	30.691	0.009	0.009	0.000	0.000	0.000	0.000
148	B	189	VAL	0	-0.017	-0.019	32.474	0.007	0.007	0.000	0.000	0.000	0.000
149	B	190	ALA	0	0.034	0.024	35.102	0.007	0.007	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.839	-0.894	37.272	-0.091	-0.091	0.000	0.000	0.000	0.000
151	B	192	THR	0	-0.031	-0.022	37.445	0.005	0.005	0.000	0.000	0.000	0.000
152	B	193	LEU	0	-0.026	-0.018	38.241	0.004	0.004	0.000	0.000	0.000	0.000
153	B	194	LYS	1	0.886	0.941	40.319	0.098	0.098	0.000	0.000	0.000	0.000
154	B	195	GLN	0	-0.073	-0.025	40.828	0.005	0.005	0.000	0.000	0.000	0.000
155	B	196	VAL	0	-0.051	-0.009	42.651	0.003	0.003	0.000	0.000	0.000	0.000
156	B	197	PRO	0	-0.014	-0.020	45.602	0.002	0.002	0.000	0.000	0.000	0.000
157	B	198	GLY	0	0.044	0.025	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	199	PHE	0	-0.004	0.001	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	200	GLU	-1	-0.895	-0.948	47.723	-0.067	-0.067	0.000	0.000	0.000	0.000
160	B	201	GLU	-1	-0.931	-0.976	50.410	-0.057	-0.057	0.000	0.000	0.000	0.000
161	B	202	ILE	0	-0.068	-0.022	45.652	0.000	0.000	0.000	0.000	0.000	0.000
162	B	203	PRO	0	-0.014	0.021	48.124	0.000	0.000	0.000	0.000	0.000	0.000
163	B	204	LYS	1	0.789	0.879	46.455	0.066	0.066	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.793	0.871	44.441	0.085	0.085	0.000	0.000	0.000	0.000
165	B	206	GLN	0	-0.005	0.001	43.832	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	207	PHE	0	0.014	0.002	39.118	0.000	0.000	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.907	-0.946	38.290	-0.092	-0.092	0.000	0.000	0.000	0.000
168	B	209	SER	0	-0.044	-0.054	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	210	LYS	1	0.826	0.920	33.615	0.124	0.124	0.000	0.000	0.000	0.000
170	B	211	ARG	1	0.860	0.910	25.638	0.181	0.181	0.000	0.000	0.000	0.000
171	B	212	VAL	0	-0.027	-0.006	29.596	0.008	0.008	0.000	0.000	0.000	0.000
172	B	213	GLY	0	-0.002	-0.006	27.751	0.007	0.007	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.034	-0.009	21.946	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	215	LEU	0	-0.035	-0.020	20.620	0.008	0.008	0.000	0.000	0.000	0.000
175	B	216	SER	0	0.007	0.006	18.374	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	217	LYS	1	0.782	0.875	15.203	0.511	0.511	0.000	0.000	0.000	0.000
177	B	218	LEU	0	0.051	0.051	10.087	-0.049	-0.049	0.000	0.000	0.000	0.000
178	B	219	GLY	0	-0.017	-0.012	11.840	0.123	0.123	0.000	0.000	0.000	0.000
179	B	220	THR	0	-0.014	-0.050	11.894	-0.084	-0.084	0.000	0.000	0.000	0.000
180	B	221	PHE	0	-0.017	-0.010	10.262	0.040	0.040	0.000	0.000	0.000	0.000
181	B	222	HIS	0	0.005	-0.001	6.327	0.287	0.287	0.000	0.000	0.000	0.000
182	B	223	LYS	1	0.909	0.953	8.476	0.592	0.592	0.000	0.000	0.000	0.000
183	B	224	ALA	0	-0.016	0.002	11.242	0.110	0.110	0.000	0.000	0.000	0.000
184	B	225	ALA	0	0.032	0.004	6.260	0.132	0.132	0.000	0.000	0.000	0.000
185	B	226	ALA	0	-0.010	0.005	8.015	0.146	0.146	0.000	0.000	0.000	0.000
186	B	227	GLN	0	-0.058	-0.031	8.861	0.239	0.239	0.000	0.000	0.000	0.000
187	B	228	LEU	0	-0.063	-0.030	10.272	0.131	0.131	0.000	0.000	0.000	0.000
188	B	230	GLY	0	0.040	0.042	8.276	0.354	0.354	0.000	0.000	0.000	0.000
189	B	231	ASN	0	-0.066	-0.043	2.613	0.169	1.164	1.761	-1.007	-1.750	0.006
190	B	232	SER	0	0.001	-0.007	4.100	0.064	0.147	-0.001	-0.005	-0.077	0.000
191	B	233	TYR	0	-0.001	-0.018	2.332	-2.575	-1.182	2.269	-1.207	-2.454	-0.010
192	B	234	ALA	0	0.034	0.022	6.387	0.613	0.613	0.000	0.000	0.000	0.000
193	B	235	THR	0	-0.027	-0.023	9.500	-0.111	-0.111	0.000	0.000	0.000	0.000
194	B	236	GLN	0	0.064	0.035	12.143	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	237	TYR	0	0.013	-0.002	14.412	0.048	0.048	0.000	0.000	0.000	0.000
196	B	238	VAL	0	-0.006	0.006	17.683	0.000	0.000	0.000	0.000	0.000	0.000
197	B	239	ASP	-1	-0.796	-0.874	20.207	-0.222	-0.222	0.000	0.000	0.000	0.000
198	B	240	ARG	1	0.812	0.886	23.989	0.175	0.175	0.000	0.000	0.000	0.000
199	B	241	PHE	0	0.000	-0.017	25.941	0.013	0.013	0.000	0.000	0.000	0.000
200	B	242	GLU	-1	-0.775	-0.876	29.312	-0.155	-0.155	0.000	0.000	0.000	0.000
201	B	243	THR	0	0.002	-0.005	32.626	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	244	GLU	-1	-0.804	-0.875	35.712	-0.111	-0.111	0.000	0.000	0.000	0.000
203	B	245	PRO	0	-0.008	0.003	39.349	0.000	0.000	0.000	0.000	0.000	0.000
204	B	246	VAL	0	-0.024	-0.010	41.875	0.001	0.001	0.000	0.000	0.000	0.000
205	B	247	GLY	0	-0.005	-0.006	44.661	0.001	0.001	0.000	0.000	0.000	0.000
206	B	248	ALA	0	-0.020	-0.009	48.196	0.000	0.000	0.000	0.000	0.000	0.000
207	B	249	SER	0	0.008	-0.012	50.653	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	250	ASP	-1	-0.931	-0.957	52.005	-0.054	-0.054	0.000	0.000	0.000	0.000
209	B	251	SER	0	-0.041	-0.024	52.119	0.003	0.003	0.000	0.000	0.000	0.000
210	B	252	GLY	0	0.040	0.018	54.804	0.000	0.000	0.000	0.000	0.000	0.000
211	B	253	ASP	-1	-0.864	-0.943	51.390	-0.058	-0.058	0.000	0.000	0.000	0.000
212	B	254	LEU	0	-0.041	0.002	49.380	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	255	PHE	0	-0.015	-0.029	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	256	GLY	0	0.031	0.039	53.171	0.002	0.002	0.000	0.000	0.000	0.000
215	B	257	ASP	-1	-0.810	-0.915	51.457	-0.064	-0.064	0.000	0.000	0.000	0.000
216	B	258	GLY	0	-0.047	-0.014	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	259	GLY	0	-0.024	-0.004	51.870	0.001	0.001	0.000	0.000	0.000	0.000
218	B	260	ASN	0	-0.046	-0.014	49.777	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	261	PRO	0	0.028	0.004	44.317	0.000	0.000	0.000	0.000	0.000	0.000
220	B	262	GLN	0	0.029	0.018	45.568	0.001	0.001	0.000	0.000	0.000	0.000
221	B	263	ILE	0	0.007	0.005	40.106	0.000	0.000	0.000	0.000	0.000	0.000
222	B	264	ALA	0	0.000	0.023	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	265	LEU	0	-0.018	-0.006	32.579	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	266	VAL	0	-0.006	0.003	35.259	0.000	0.000	0.000	0.000	0.000	0.000
225	B	267	GLY	0	0.058	0.014	31.368	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	268	THR	0	-0.055	-0.049	26.519	-0.008	-0.008	0.000	0.000	0.000	0.000
227	B	269	SER	0	0.020	0.008	24.109	-0.011	-0.011	0.000	0.000	0.000	0.000
228	B	270	ASN	0	-0.074	-0.040	23.072	-0.034	-0.034	0.000	0.000	0.000	0.000
229	B	271	SER	0	0.032	-0.002	25.429	0.000	0.000	0.000	0.000	0.000	0.000
230	B	272	GLY	0	-0.008	0.007	27.488	0.014	0.014	0.000	0.000	0.000	0.000
231	B	273	PRO	0	0.042	-0.004	28.205	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	274	ALA	0	-0.044	-0.012	24.216	0.000	0.000	0.000	0.000	0.000	0.000
233	B	275	TYR	0	-0.007	-0.016	20.898	-0.038	-0.038	0.000	0.000	0.000	0.000
234	B	276	ASN	0	0.007	0.001	25.660	0.005	0.005	0.000	0.000	0.000	0.000
235	B	277	PHE	0	0.019	0.015	28.282	0.007	0.007	0.000	0.000	0.000	0.000
236	B	278	ALA	0	0.030	0.003	29.960	0.007	0.007	0.000	0.000	0.000	0.000
237	B	279	GLY	0	0.101	0.067	32.768	0.007	0.007	0.000	0.000	0.000	0.000
238	B	280	PHE	0	-0.004	-0.018	27.585	0.004	0.004	0.000	0.000	0.000	0.000
239	B	281	LEU	0	-0.036	-0.014	33.197	0.006	0.006	0.000	0.000	0.000	0.000
240	B	282	GLU	-1	-0.826	-0.886	35.389	-0.107	-0.107	0.000	0.000	0.000	0.000
241	B	283	GLU	-1	-0.799	-0.849	34.115	-0.132	-0.132	0.000	0.000	0.000	0.000
242	B	284	PHE	0	-0.063	-0.053	32.098	0.005	0.005	0.000	0.000	0.000	0.000
243	B	285	SER	0	-0.074	-0.064	37.804	0.006	0.006	0.000	0.000	0.000	0.000
244	B	286	GLY	0	0.050	0.033	40.459	0.005	0.005	0.000	0.000	0.000	0.000
245	B	287	ALA	0	0.023	0.017	41.723	0.005	0.005	0.000	0.000	0.000	0.000
246	B	288	ASP	-1	-0.765	-0.874	41.058	-0.091	-0.091	0.000	0.000	0.000	0.000
247	B	289	ILE	0	-0.074	-0.040	36.465	0.000	0.000	0.000	0.000	0.000	0.000
248	B	290	LEU	0	0.004	0.001	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	291	ASN	0	-0.012	-0.026	32.146	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	292	ASN	0	0.003	0.002	36.332	0.004	0.004	0.000	0.000	0.000	0.000
251	B	293	ALA	0	-0.034	0.013	30.895	0.000	0.000	0.000	0.000	0.000	0.000
252	B	294	VAL	0	0.016	0.016	31.221	0.001	0.001	0.000	0.000	0.000	0.000
253	B	295	SER	0	-0.015	-0.028	26.667	-0.014	-0.014	0.000	0.000	0.000	0.000
254	B	296	GLY	0	-0.041	-0.023	26.192	0.006	0.006	0.000	0.000	0.000	0.000
255	B	297	GLY	0	-0.029	-0.023	27.152	0.006	0.006	0.000	0.000	0.000	0.000
256	B	298	GLY	0	-0.011	-0.003	27.945	0.007	0.007	0.000	0.000	0.000	0.000
257	B	299	PHE	0	-0.003	-0.012	28.897	0.002	0.002	0.000	0.000	0.000	0.000
258	B	300	ASP	-1	-0.822	-0.912	31.393	-0.120	-0.120	0.000	0.000	0.000	0.000
259	B	301	SER	0	-0.009	-0.001	32.855	0.005	0.005	0.000	0.000	0.000	0.000
260	B	302	SER	0	-0.042	-0.024	33.287	0.006	0.006	0.000	0.000	0.000	0.000
261	B	303	LEU	0	0.091	0.037	35.164	0.005	0.005	0.000	0.000	0.000	0.000
262	B	304	LEU	0	-0.015	0.001	37.589	0.006	0.006	0.000	0.000	0.000	0.000
263	B	305	ALA	0	-0.005	0.001	38.004	0.006	0.006	0.000	0.000	0.000	0.000
264	B	306	TYR	0	0.056	0.022	39.250	0.004	0.004	0.000	0.000	0.000	0.000
265	B	307	MET	0	-0.010	0.010	40.985	0.005	0.005	0.000	0.000	0.000	0.000
266	B	308	THR	0	-0.052	-0.032	42.767	0.005	0.005	0.000	0.000	0.000	0.000
267	B	309	SER	0	-0.086	-0.040	43.497	0.004	0.004	0.000	0.000	0.000	0.000
268	B	310	GLU	-1	-0.810	-0.924	45.461	-0.061	-0.061	0.000	0.000	0.000	0.000
269	B	311	GLU	-1	-0.807	-0.877	46.266	-0.066	-0.066	0.000	0.000	0.000	0.000
270	B	312	PHE	0	-0.017	0.004	44.677	0.001	0.001	0.000	0.000	0.000	0.000
271	B	313	HIS	0	0.000	-0.017	46.911	0.004	0.004	0.000	0.000	0.000	0.000
272	B	314	LYS	1	0.753	0.875	50.323	0.065	0.065	0.000	0.000	0.000	0.000
273	B	315	ASN	0	-0.081	-0.059	49.683	0.004	0.004	0.000	0.000	0.000	0.000
274	B	316	PRO	0	0.007	0.022	47.835	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	317	PRO	0	-0.042	-0.012	43.659	0.001	0.001	0.000	0.000	0.000	0.000
276	B	318	LYS	1	0.890	0.927	46.395	0.066	0.066	0.000	0.000	0.000	0.000
277	B	319	ILE	0	-0.024	-0.009	41.365	0.000	0.000	0.000	0.000	0.000	0.000
278	B	320	LEU	0	0.008	0.011	39.678	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	321	ILE	0	0.007	-0.004	34.890	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	322	TRP	0	0.014	-0.002	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	323	GLU	-1	-0.732	-0.812	27.577	-0.205	-0.205	0.000	0.000	0.000	0.000
282	B	324	PHE	0	-0.025	-0.015	28.405	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	325	ALA	0	0.013	0.000	24.019	0.000	0.000	0.000	0.000	0.000	0.000
284	B	326	THR	0	0.007	-0.013	23.959	0.008	0.008	0.000	0.000	0.000	0.000
285	B	327	HIS	0	-0.008	0.002	23.150	0.002	0.002	0.000	0.000	0.000	0.000
286	B	328	TYR	0	-0.031	-0.009	25.532	0.001	0.001	0.000	0.000	0.000	0.000
287	B	329	ASP	-1	-0.828	-0.915	28.718	-0.098	-0.098	0.000	0.000	0.000	0.000
288	B	330	MET	0	-0.054	-0.026	31.763	0.001	0.001	0.000	0.000	0.000	0.000
289	B	331	ALA	0	-0.007	-0.001	34.376	0.005	0.005	0.000	0.000	0.000	0.000
290	B	332	GLN	0	-0.009	0.020	34.754	0.000	0.000	0.000	0.000	0.000	0.000
291	B	333	LYS	1	0.867	0.902	37.208	0.067	0.067	0.000	0.000	0.000	0.000
292	B	334	SER	0	-0.006	-0.015	38.781	0.000	0.000	0.000	0.000	0.000	0.000
293	B	335	PHE	0	0.013	0.031	37.217	0.000	0.000	0.000	0.000	0.000	0.000
294	B	336	TYR	0	0.060	0.011	37.848	0.001	0.001	0.000	0.000	0.000	0.000
295	B	337	ARG	1	0.742	0.832	42.299	0.063	0.063	0.000	0.000	0.000	0.000
296	B	338	GLN	0	-0.013	-0.008	39.460	0.003	0.003	0.000	0.000	0.000	0.000
297	B	339	ALA	0	0.027	0.001	41.203	0.002	0.002	0.000	0.000	0.000	0.000
298	B	340	MET	0	-0.013	-0.002	43.294	0.000	0.000	0.000	0.000	0.000	0.000
299	B	341	PRO	0	-0.028	-0.010	46.502	0.002	0.002	0.000	0.000	0.000	0.000
300	B	342	LEU	0	-0.005	-0.005	43.255	0.002	0.002	0.000	0.000	0.000	0.000
301	B	343	VAL	0	0.030	0.029	46.020	0.000	0.000	0.000	0.000	0.000	0.000
302	B	344	ASP	-1	-0.864	-0.920	47.986	-0.056	-0.056	0.000	0.000	0.000	0.000
303	B	345	ASN	0	-0.022	-0.002	49.771	0.001	0.001	0.000	0.000	0.000	0.000
304	B	346	GLY	0	0.069	0.029	50.507	0.001	0.001	0.000	0.000	0.000	0.000
305	B	347	CYS	0	-0.090	-0.058	51.483	0.004	0.004	0.000	0.000	0.000	0.000
306	B	348	SER	0	0.022	0.036	53.036	0.003	0.003	0.000	0.000	0.000	0.000
307	B	349	GLY	0	-0.001	0.000	55.023	0.000	0.000	0.000	0.000	0.000	0.000
308	B	350	ARG	1	0.791	0.871	55.078	0.051	0.051	0.000	0.000	0.000	0.000
309	B	351	LYS	1	0.913	0.957	59.351	0.036	0.036	0.000	0.000	0.000	0.000
310	B	352	THR	0	-0.006	0.004	58.040	0.000	0.000	0.000	0.000	0.000	0.000
311	B	353	VAL	0	-0.006	-0.001	60.470	0.001	0.001	0.000	0.000	0.000	0.000
312	B	354	LEU	0	-0.015	-0.010	59.726	0.001	0.001	0.000	0.000	0.000	0.000
313	B	355	SER	0	-0.035	-0.048	58.204	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	356	ARG	1	0.805	0.902	57.912	0.038	0.038	0.000	0.000	0.000	0.000
315	B	357	LYS	1	0.896	0.955	54.556	0.044	0.044	0.000	0.000	0.000	0.000
316	B	358	VAL	0	-0.042	-0.015	55.625	0.002	0.002	0.000	0.000	0.000	0.000
317	B	359	LYS	1	0.843	0.924	51.675	0.042	0.042	0.000	0.000	0.000	0.000
318	B	360	LEU	0	-0.003	0.002	48.597	0.001	0.001	0.000	0.000	0.000	0.000
319	B	361	ARG	1	0.908	0.925	52.318	0.038	0.038	0.000	0.000	0.000	0.000
320	B	362	GLN	0	0.063	0.017	46.699	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	363	GLY	0	0.030	0.036	48.848	0.002	0.002	0.000	0.000	0.000	0.000
322	B	364	ARG	1	0.913	0.941	49.918	0.035	0.035	0.000	0.000	0.000	0.000
323	B	365	ASN	0	-0.022	0.021	51.009	0.004	0.004	0.000	0.000	0.000	0.000
324	B	366	GLU	-1	-0.811	-0.890	53.644	-0.038	-0.038	0.000	0.000	0.000	0.000
325	B	367	VAL	0	-0.022	-0.012	52.798	0.001	0.001	0.000	0.000	0.000	0.000
326	B	368	LEU	0	-0.027	-0.009	55.765	0.001	0.001	0.000	0.000	0.000	0.000
327	B	369	LEU	0	0.058	0.019	58.217	0.000	0.000	0.000	0.000	0.000	0.000
328	B	370	ASN	0	-0.029	-0.013	61.083	0.001	0.001	0.000	0.000	0.000	0.000
329	B	371	SER	0	-0.015	-0.024	63.128	0.001	0.001	0.000	0.000	0.000	0.000
330	B	372	ALA	0	-0.020	-0.001	66.151	0.001	0.001	0.000	0.000	0.000	0.000
331	B	373	ALA	0	-0.035	-0.020	66.133	0.001	0.001	0.000	0.000	0.000	0.000
332	B	374	LEU	0	0.016	0.010	65.175	0.000	0.000	0.000	0.000	0.000	0.000
333	B	375	PRO	0	0.006	0.004	64.896	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	376	ILE	0	-0.015	0.003	59.056	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	377	ARG	1	0.887	0.930	57.435	0.039	0.039	0.000	0.000	0.000	0.000
336	B	378	SER	0	0.054	0.021	53.923	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	379	GLY	0	-0.023	-0.015	54.015	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	380	SER	0	-0.107	-0.044	55.059	0.000	0.000	0.000	0.000	0.000	0.000
339	B	381	TYR	0	-0.007	-0.004	55.297	0.001	0.001	0.000	0.000	0.000	0.000
340	B	382	VAL	0	0.002	0.007	51.078	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	383	ALA	0	0.004	0.010	50.468	0.002	0.002	0.000	0.000	0.000	0.000
342	B	384	ASP	-1	-0.775	-0.867	50.284	-0.061	-0.061	0.000	0.000	0.000	0.000
343	B	385	VAL	0	0.001	-0.013	48.412	0.003	0.003	0.000	0.000	0.000	0.000
344	B	386	THR	0	0.010	0.007	48.232	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	387	TYR	0	-0.029	-0.047	43.991	0.005	0.005	0.000	0.000	0.000	0.000
346	B	388	SER	0	0.024	0.004	48.210	0.000	0.000	0.000	0.000	0.000	0.000
347	B	389	ASP	-1	-0.839	-0.887	44.101	-0.069	-0.069	0.000	0.000	0.000	0.000
348	B	390	PRO	0	0.017	0.002	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	391	SER	0	-0.091	-0.060	39.854	-0.006	-0.006	0.000	0.000	0.000	0.000
350	B	392	VAL	0	-0.011	-0.001	39.838	-0.003	-0.003	0.000	0.000	0.000	0.000
351	B	393	HIS	1	0.818	0.905	36.762	0.099	0.099	0.000	0.000	0.000	0.000
352	B	394	GLU	-1	-0.776	-0.863	37.931	-0.078	-0.078	0.000	0.000	0.000	0.000
353	B	395	LEU	0	0.022	0.040	40.121	0.004	0.004	0.000	0.000	0.000	0.000
354	B	396	LYS	1	0.784	0.881	41.670	0.064	0.064	0.000	0.000	0.000	0.000
355	B	397	ASN	0	0.014	-0.004	44.653	0.005	0.005	0.000	0.000	0.000	0.000
356	B	398	THR	0	-0.011	-0.014	47.557	0.000	0.000	0.000	0.000	0.000	0.000
357	B	399	ILE	0	-0.015	-0.006	49.267	0.001	0.001	0.000	0.000	0.000	0.000
358	B	400	TRP	0	-0.016	-0.018	52.753	0.001	0.001	0.000	0.000	0.000	0.000
359	B	401	TYR	0	0.001	-0.018	53.212	0.000	0.000	0.000	0.000	0.000	0.000
360	B	402	MET	0	-0.029	-0.016	58.405	0.001	0.001	0.000	0.000	0.000	0.000
361	B	403	ASN	0	0.008	0.012	58.512	0.001	0.001	0.000	0.000	0.000	0.000
362	B	404	GLY	0	0.014	0.012	59.467	0.001	0.001	0.000	0.000	0.000	0.000
363	B	405	ARG	1	0.912	0.964	54.105	0.034	0.034	0.000	0.000	0.000	0.000
364	B	406	ARG	1	0.901	0.950	49.511	0.042	0.042	0.000	0.000	0.000	0.000
365	B	407	GLU	-1	-0.785	-0.866	46.827	-0.057	-0.057	0.000	0.000	0.000	0.000
366	B	408	GLN	0	-0.002	-0.006	45.660	0.003	0.003	0.000	0.000	0.000	0.000
367	B	409	LEU	0	0.006	0.025	43.021	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	410	LYS	1	0.785	0.875	37.666	0.082	0.082	0.000	0.000	0.000	0.000
369	B	411	ILE	0	-0.023	-0.008	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	412	GLU	-1	-0.796	-0.889	35.163	-0.088	-0.088	0.000	0.000	0.000	0.000
371	B	413	GLN	0	0.033	0.030	36.438	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	414	SER	0	0.015	0.002	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	415	LYS	1	0.966	0.951	31.865	0.116	0.116	0.000	0.000	0.000	0.000
374	B	416	ALA	0	-0.033	-0.010	31.285	0.003	0.003	0.000	0.000	0.000	0.000
375	B	417	VAL	0	-0.025	0.004	33.444	0.000	0.000	0.000	0.000	0.000	0.000
376	B	418	ASP	-1	-0.831	-0.929	36.579	-0.083	-0.083	0.000	0.000	0.000	0.000
377	B	419	THR	0	-0.031	-0.014	40.228	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	420	GLY	0	0.042	0.018	42.900	0.004	0.004	0.000	0.000	0.000	0.000
379	B	421	GLY	0	-0.019	-0.011	43.724	0.004	0.004	0.000	0.000	0.000	0.000
380	B	422	ARG	1	0.782	0.870	44.877	0.065	0.065	0.000	0.000	0.000	0.000
381	B	423	TYR	0	-0.023	-0.016	40.841	-0.006	-0.006	0.000	0.000	0.000	0.000
382	B	424	VAL	0	0.028	0.010	45.310	0.004	0.004	0.000	0.000	0.000	0.000
383	B	425	PHE	0	-0.021	-0.012	45.727	-0.003	-0.003	0.000	0.000	0.000	0.000
384	B	426	GLN	0	0.022	0.025	47.464	0.001	0.001	0.000	0.000	0.000	0.000
385	B	427	LEU	0	-0.009	-0.007	48.992	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	428	ARG	1	0.822	0.913	47.684	0.050	0.050	0.000	0.000	0.000	0.000
387	B	429	ASN	0	0.008	-0.011	49.490	0.001	0.001	0.000	0.000	0.000	0.000
388	B	430	ASP	-1	-0.801	-0.877	47.433	-0.055	-0.055	0.000	0.000	0.000	0.000
389	B	431	SER	0	-0.014	-0.027	50.208	0.001	0.001	0.000	0.000	0.000	0.000
390	B	432	ASP	-1	-0.840	-0.905	52.133	-0.040	-0.040	0.000	0.000	0.000	0.000
391	B	433	TRP	0	-0.046	-0.041	51.726	0.001	0.001	0.000	0.000	0.000	0.000
392	B	434	ALA	0	0.029	0.019	54.241	0.000	0.000	0.000	0.000	0.000	0.000
393	B	435	ASP	-1	-0.823	-0.907	55.486	-0.037	-0.037	0.000	0.000	0.000	0.000
394	B	436	GLN	0	-0.076	-0.027	56.747	0.002	0.002	0.000	0.000	0.000	0.000
395	B	437	GLN	0	0.037	0.013	59.050	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	438	PHE	0	0.017	0.007	55.145	0.000	0.000	0.000	0.000	0.000	0.000
397	B	439	LEU	0	0.008	0.006	58.548	0.001	0.001	0.000	0.000	0.000	0.000
398	B	440	SER	0	-0.007	-0.019	57.432	0.000	0.000	0.000	0.000	0.000	0.000
399	B	441	LEU	0	0.038	0.031	50.697	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	442	GLU	-1	-0.836	-0.896	52.378	-0.038	-0.038	0.000	0.000	0.000	0.000
401	B	443	ILE	0	-0.005	-0.016	47.812	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	444	GLU	-1	-0.916	-0.965	45.952	-0.044	-0.044	0.000	0.000	0.000	0.000
403	B	445	ALA	0	-0.034	-0.016	46.371	-0.003	-0.003	0.000	0.000	0.000	0.000
404	B	446	PRO	0	0.017	-0.008	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
405	B	447	GLU	-1	-0.885	-0.936	39.091	-0.067	-0.067	0.000	0.000	0.000	0.000
406	B	448	ASP	-1	-0.952	-0.955	38.212	-0.069	-0.069	0.000	0.000	0.000	0.000
407	B	449	MET	0	-0.094	-0.036	41.568	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	450	PRO	0	0.050	0.031	43.478	0.003	0.003	0.000	0.000	0.000	0.000
409	B	451	GLN	0	0.019	0.008	45.946	0.003	0.003	0.000	0.000	0.000	0.000
410	B	452	GLY	0	-0.012	-0.025	49.490	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	453	LEU	0	-0.025	0.006	46.291	0.001	0.001	0.000	0.000	0.000	0.000
412	B	454	GLU	-1	-0.842	-0.921	50.127	-0.042	-0.042	0.000	0.000	0.000	0.000
413	B	455	VAL	0	0.003	-0.002	49.690	-0.003	-0.003	0.000	0.000	0.000	0.000
414	B	456	GLN	0	0.015	0.010	51.866	0.004	0.004	0.000	0.000	0.000	0.000
415	B	457	ALA	0	0.016	0.019	52.587	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	458	SER	0	0.012	0.003	54.039	0.003	0.003	0.000	0.000	0.000	0.000
417	B	459	ILE	0	0.012	0.018	54.341	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	461	GLN	0	0.064	0.037	56.920	0.000	0.000	0.000	0.000	0.000	0.000
419	B	462	ALA	0	0.010	0.016	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
420	B	463	ALA	0	0.041	0.024	55.260	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:42:ASN)