FMO DATABASE

FMODB ID: MN57Z

Calculation Name: 3KAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M426

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	OptAll
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	462
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8973428.920433
FMO2-HF: Nuclear repulsion	8791056.48027
FMO2-HF: Total energy	-182372.440163
FMO2-MP2: Total energy	-182906.18776

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:29:PHE)

Summations of interaction energy for fragment #1(A:29:PHE)

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.
-6.708	-0.25	3.538	-2.896	-7.1	-0.009

Interaction energy analysis for fragmet #1(A:29:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.013

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	31	TYR	0	-0.032	-0.052	2.577	-2.442	1.109	1.573	-1.847	-3.278	-0.007
4	A	32	HIS	0	-0.057	-0.024	4.618	0.248	0.382	-0.001	-0.011	-0.122	0.000
5	A	33	ARG	1	0.824	0.895	6.211	-0.826	-0.826	0.000	0.000	0.000	0.000
6	A	34	ILE	0	-0.033	0.008	4.203	0.008	0.122	-0.001	-0.006	-0.106	0.000
7	A	35	ASP	-1	-0.761	-0.865	7.487	0.065	0.065	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.064	0.027	11.311	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.845	0.899	13.431	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.010	0.003	9.792	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.019	0.004	7.896	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	40	GLN	0	0.023	0.025	11.594	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	41	ASN	0	-0.007	-0.002	14.812	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	42	ILE	0	0.020	0.011	8.909	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.013	-0.003	13.026	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	44	TYR	0	-0.026	-0.002	14.945	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	45	ASP	-1	-0.782	-0.886	15.747	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.018	-0.012	14.442	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	47	LEU	0	-0.011	0.020	16.557	0.000	0.000	0.000	0.000	0.000	0.000
20	A	48	VAL	0	0.021	0.020	19.826	0.008	0.008	0.000	0.000	0.000	0.000
21	A	49	TRP	0	0.017	0.007	18.603	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.015	-0.042	18.960	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.050	-0.036	21.375	0.009	0.009	0.000	0.000	0.000	0.000
24	A	52	LEU	0	-0.033	-0.016	23.835	0.008	0.008	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.073	-0.029	22.468	0.010	0.010	0.000	0.000	0.000	0.000
26	A	54	CYS	0	-0.030	-0.019	24.908	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.006	0.025	18.444	0.000	0.000	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.031	-0.032	22.930	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	57	VAL	0	-0.012	-0.009	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	58	GLY	0	-0.002	-0.005	27.700	0.005	0.005	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.768	-0.888	28.306	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.782	0.849	25.989	0.108	0.108	0.000	0.000	0.000	0.000
33	A	61	SER	0	-0.016	0.002	30.812	0.006	0.006	0.000	0.000	0.000	0.000
34	A	62	VAL	0	-0.004	0.010	32.915	0.006	0.006	0.000	0.000	0.000	0.000
35	A	63	GLN	0	0.070	0.027	35.138	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.958	0.967	37.678	0.052	0.052	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.019	0.030	32.981	0.000	0.000	0.000	0.000	0.000	0.000
38	A	66	GLY	0	0.031	0.018	34.095	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.832	0.878	35.479	0.058	0.058	0.000	0.000	0.000	0.000
40	A	68	VAL	0	-0.060	-0.022	38.302	0.003	0.003	0.000	0.000	0.000	0.000
41	A	69	PRO	0	0.043	0.007	35.952	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	70	GLY	0	0.016	0.012	34.430	0.004	0.004	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.058	-0.025	35.405	0.003	0.003	0.000	0.000	0.000	0.000
44	A	72	GLY	0	0.012	0.003	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	73	LEU	0	-0.005	0.002	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	74	VAL	0	-0.001	0.010	24.550	0.004	0.004	0.000	0.000	0.000	0.000
47	A	75	HIS	0	0.030	0.011	19.512	0.014	0.014	0.000	0.000	0.000	0.000
48	A	76	LEU	0	0.010	0.000	20.334	0.004	0.004	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.014	-0.005	19.532	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	78	LEU	0	-0.014	0.002	14.595	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	79	SER	0	0.017	0.017	10.089	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	80	LEU	0	0.017	0.004	9.617	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.047	-0.034	5.338	0.058	0.058	0.000	0.000	0.000	0.000
54	A	82	PRO	0	-0.017	0.020	7.358	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	83	GLY	0	0.082	0.053	5.660	-0.518	-0.518	0.000	0.000	0.000	0.000
56	A	84	PRO	0	-0.013	-0.013	4.268	0.012	0.204	-0.001	-0.011	-0.180	0.000
57	A	85	PHE	0	0.050	0.007	6.599	0.098	0.098	0.000	0.000	0.000	0.000
58	A	86	PRO	0	0.041	0.029	10.227	0.011	0.011	0.000	0.000	0.000	0.000
59	A	87	GLU	-1	-0.746	-0.852	12.187	-0.214	-0.214	0.000	0.000	0.000	0.000
60	A	88	SER	0	-0.008	-0.023	13.755	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	89	HIS	0	0.013	0.008	15.210	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	90	TRP	0	0.042	0.006	14.509	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	91	LYS	1	0.843	0.904	16.506	0.137	0.137	0.000	0.000	0.000	0.000
64	A	92	GLN	0	0.006	0.007	19.092	0.003	0.003	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.030	0.010	19.931	0.005	0.005	0.000	0.000	0.000	0.000
66	A	94	CYS	0	-0.121	-0.072	20.614	0.007	0.007	0.000	0.000	0.000	0.000
67	A	95	GLU	-1	-0.835	-0.915	22.347	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.002	0.000	24.563	0.006	0.006	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.019	0.025	24.920	0.004	0.004	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.011	0.001	26.792	0.005	0.005	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.020	-0.003	28.846	0.007	0.007	0.000	0.000	0.000	0.000
72	A	100	PHE	0	0.050	0.000	26.645	0.004	0.004	0.000	0.000	0.000	0.000
73	A	101	ASN	0	-0.071	-0.029	30.001	0.000	0.000	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.789	-0.859	32.752	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.007	0.005	32.581	0.004	0.004	0.000	0.000	0.000	0.000
76	A	104	VAL	0	0.010	0.001	33.331	0.003	0.003	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.761	-0.842	36.148	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.849	0.892	38.844	0.045	0.045	0.000	0.000	0.000	0.000
79	A	107	VAL	0	-0.004	-0.005	37.443	0.003	0.003	0.000	0.000	0.000	0.000
80	A	108	SER	0	-0.107	-0.065	40.058	0.002	0.002	0.000	0.000	0.000	0.000
81	A	109	LEU	0	0.018	0.009	41.702	0.002	0.002	0.000	0.000	0.000	0.000
82	A	110	ASP	-1	-0.820	-0.892	43.710	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.050	0.007	45.181	0.000	0.000	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.945	0.964	46.982	0.028	0.028	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.062	0.017	39.943	0.001	0.001	0.000	0.000	0.000	0.000
86	A	114	LEU	0	0.015	0.026	40.941	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.002	-0.010	44.282	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	GLU	-1	-0.875	-0.910	46.314	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	117	SER	0	0.036	0.017	41.629	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	LEU	0	0.053	0.017	40.366	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	119	SER	0	0.000	0.015	44.024	0.001	0.001	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.752	0.848	46.320	0.031	0.031	0.000	0.000	0.000	0.000
93	A	121	THR	0	-0.002	-0.012	44.191	0.001	0.001	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.778	0.885	38.930	0.050	0.050	0.000	0.000	0.000	0.000
95	A	123	ASN	0	-0.059	-0.052	43.678	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	124	ALA	0	0.031	0.028	45.155	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.745	-0.869	40.550	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.828	-0.915	43.980	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.007	0.023	38.288	0.001	0.001	0.000	0.000	0.000	0.000
100	A	128	THR	0	0.022	-0.012	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	129	SER	0	-0.050	-0.033	43.243	0.001	0.001	0.000	0.000	0.000	0.000
102	A	130	ARG	1	0.813	0.875	45.995	0.038	0.038	0.000	0.000	0.000	0.000
103	A	131	LEU	0	0.004	0.002	40.464	0.000	0.000	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.017	-0.001	44.877	0.000	0.000	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.850	-0.883	47.160	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.020	0.008	46.386	0.001	0.001	0.000	0.000	0.000	0.000
107	A	135	HIS	0	-0.044	-0.030	45.503	0.000	0.000	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.007	-0.025	48.021	0.001	0.001	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.832	0.911	51.439	0.034	0.034	0.000	0.000	0.000	0.000
110	A	138	MET	0	-0.030	-0.006	48.190	0.001	0.001	0.000	0.000	0.000	0.000
111	A	139	LEU	0	-0.029	-0.020	48.559	0.001	0.001	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.066	-0.031	52.282	0.001	0.001	0.000	0.000	0.000	0.000
113	A	141	ILE	0	-0.028	-0.013	53.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	142	ASN	0	-0.051	-0.013	53.575	0.000	0.000	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.814	0.919	48.948	0.042	0.042	0.000	0.000	0.000	0.000
116	A	144	LYS	1	0.868	0.899	51.687	0.034	0.034	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.875	-0.934	46.156	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.779	-0.862	47.310	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	147	ILE	0	-0.005	0.009	43.525	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.859	0.943	41.394	0.047	0.047	0.000	0.000	0.000	0.000
121	A	149	MET	0	0.010	0.001	36.631	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.010	0.002	35.172	0.001	0.001	0.000	0.000	0.000	0.000
123	A	151	ILE	0	-0.027	-0.012	30.351	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	152	VAL	0	-0.017	0.001	29.338	0.001	0.001	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.756	0.854	22.778	0.145	0.145	0.000	0.000	0.000	0.000
126	A	154	SER	0	0.082	0.056	24.329	0.009	0.009	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.794	-0.845	21.900	-0.178	-0.178	0.000	0.000	0.000	0.000
128	A	156	TYR	0	0.018	-0.006	19.185	0.016	0.016	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.034	-0.015	16.420	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	158	ILE	0	0.008	0.006	11.852	0.019	0.019	0.000	0.000	0.000	0.000
131	A	159	ASP	-1	-0.754	-0.859	15.736	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.847	-0.933	11.970	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	161	LYS	1	0.818	0.946	16.351	0.058	0.058	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.056	-0.036	20.016	0.010	0.010	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.847	0.891	14.564	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	164	SER	0	0.027	0.017	17.518	0.005	0.005	0.000	0.000	0.000	0.000
137	A	165	LEU	0	-0.027	-0.005	17.708	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.004	0.003	19.087	0.011	0.011	0.000	0.000	0.000	0.000
139	A	167	GLN	0	-0.013	-0.026	21.084	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.078	-0.050	21.141	0.006	0.006	0.000	0.000	0.000	0.000
141	A	169	GLU	-1	-0.887	-0.936	24.397	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	170	MET	0	-0.052	-0.011	26.255	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	171	ASN	0	-0.011	-0.012	25.666	0.007	0.007	0.000	0.000	0.000	0.000
144	A	172	THR	0	-0.006	-0.021	29.466	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	173	ILE	0	0.018	0.002	32.488	0.002	0.002	0.000	0.000	0.000	0.000
146	A	174	SER	0	0.004	0.009	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	175	THR	0	-0.033	0.008	27.031	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.017	-0.014	26.898	0.000	0.000	0.000	0.000	0.000	0.000
149	A	177	PHE	0	-0.018	-0.038	22.219	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	178	ALA	0	0.051	0.050	22.920	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.003	-0.010	24.253	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	180	ILE	0	0.029	0.005	20.324	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.038	0.022	19.042	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	182	CYS	0	-0.059	-0.021	18.611	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.034	0.017	19.922	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	184	MET	0	-0.016	0.009	14.232	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	185	THR	0	-0.045	-0.028	15.158	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	186	GLY	0	-0.007	0.000	15.600	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	187	LEU	0	0.035	0.027	14.587	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	188	HIS	1	0.803	0.876	11.166	0.628	0.628	0.000	0.000	0.000	0.000
161	A	189	LYS	1	0.828	0.905	11.951	0.315	0.315	0.000	0.000	0.000	0.000
162	A	190	SER	0	0.026	0.018	13.769	0.012	0.012	0.000	0.000	0.000	0.000
163	A	191	LEU	0	0.020	0.021	11.429	0.018	0.018	0.000	0.000	0.000	0.000
164	A	192	LEU	0	-0.004	-0.009	7.417	0.030	0.030	0.000	0.000	0.000	0.000
165	A	193	SER	0	-0.115	-0.062	10.660	0.036	0.036	0.000	0.000	0.000	0.000
166	A	194	GLN	0	-0.032	-0.009	13.437	0.032	0.032	0.000	0.000	0.000	0.000
167	A	195	TYR	0	-0.017	-0.048	9.821	0.050	0.050	0.000	0.000	0.000	0.000
168	A	196	GLY	0	-0.005	0.000	7.916	0.064	0.064	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.911	0.952	7.415	0.249	0.249	0.000	0.000	0.000	0.000
170	A	198	PHE	0	0.004	0.007	8.859	0.038	0.038	0.000	0.000	0.000	0.000
171	A	199	LEU	0	-0.002	0.003	4.588	0.099	0.213	-0.001	-0.004	-0.109	0.000
172	A	200	GLY	0	0.019	0.033	3.795	0.404	0.780	0.004	-0.067	-0.313	0.000
173	A	201	LEU	0	-0.048	-0.023	2.301	-3.542	-2.029	1.964	-0.887	-2.590	-0.002
174	A	202	ASN	0	0.014	-0.008	4.783	0.430	0.455	-0.001	-0.004	-0.020	0.000
175	A	203	SER	0	0.079	0.044	7.859	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	204	ASN	0	-0.040	-0.034	10.441	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	205	ARG	1	0.842	0.916	6.500	0.419	0.419	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.025	0.035	9.481	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	207	PRO	0	0.019	0.026	11.554	0.063	0.063	0.000	0.000	0.000	0.000
180	A	208	ALA	0	0.006	0.000	14.816	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	209	ASN	0	0.003	-0.022	18.011	0.029	0.029	0.000	0.000	0.000	0.000
182	A	210	ASN	0	0.030	0.012	20.313	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.087	0.058	23.358	0.013	0.013	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.032	0.002	25.146	0.012	0.012	0.000	0.000	0.000	0.000
185	A	213	ASP	-1	-0.858	-0.941	27.465	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	214	GLN	0	-0.001	0.022	26.721	0.012	0.012	0.000	0.000	0.000	0.000
187	A	215	SER	0	-0.003	-0.011	28.676	0.008	0.008	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.009	0.000	31.156	0.007	0.007	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.833	-0.895	32.703	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	218	ALA	0	0.018	0.001	33.437	0.006	0.006	0.000	0.000	0.000	0.000
191	A	219	LEU	0	-0.026	-0.013	35.223	0.005	0.005	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.025	0.011	37.269	0.005	0.005	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.898	0.943	35.515	0.077	0.077	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.041	0.021	39.442	0.004	0.004	0.000	0.000	0.000	0.000
195	A	223	TRP	0	-0.029	-0.031	41.330	0.003	0.003	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.011	-0.006	42.877	0.003	0.003	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.915	-0.954	42.677	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	226	TYR	0	-0.067	-0.040	45.338	0.002	0.002	0.000	0.000	0.000	0.000
199	A	227	ASN	0	-0.035	-0.007	47.416	0.002	0.002	0.000	0.000	0.000	0.000
200	A	228	ASN	0	0.039	0.016	48.894	0.002	0.002	0.000	0.000	0.000	0.000
201	A	229	PRO	0	0.053	0.019	48.613	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.947	0.970	49.681	0.034	0.034	0.000	0.000	0.000	0.000
203	A	231	ALA	0	-0.014	0.015	48.657	0.000	0.000	0.000	0.000	0.000	0.000
204	A	232	ALA	0	-0.012	0.008	45.649	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.008	-0.001	39.648	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	0.024	0.014	42.496	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	VAL	0	-0.041	-0.016	36.151	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.040	0.015	39.456	0.001	0.001	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.047	-0.030	36.276	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	238	GLN	0	0.032	0.011	32.332	0.005	0.005	0.000	0.000	0.000	0.000
211	A	239	VAL	0	-0.002	-0.004	37.631	0.000	0.000	0.000	0.000	0.000	0.000
212	A	240	GLU	-1	-0.837	-0.864	35.678	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	241	GLU	-1	-0.866	-0.930	32.045	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.820	0.882	30.084	0.079	0.079	0.000	0.000	0.000	0.000
215	A	243	ASN	0	0.000	0.000	27.363	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	244	MET	0	-0.008	0.018	29.723	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	TYR	0	0.055	0.017	29.363	0.004	0.004	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.653	-0.797	26.094	-0.145	-0.145	0.000	0.000	0.000	0.000
219	A	247	GLN	0	0.042	0.037	29.502	0.003	0.003	0.000	0.000	0.000	0.000
220	A	248	HIS	0	-0.016	-0.027	33.024	0.005	0.005	0.000	0.000	0.000	0.000
221	A	249	TYR	0	0.038	0.023	28.315	0.004	0.004	0.000	0.000	0.000	0.000
222	A	250	ILE	0	0.008	0.002	30.195	0.002	0.002	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.006	-0.015	33.263	0.003	0.003	0.000	0.000	0.000	0.000
224	A	252	ALA	0	-0.043	-0.013	34.315	0.005	0.005	0.000	0.000	0.000	0.000
225	A	253	LEU	0	-0.007	0.000	30.328	0.003	0.003	0.000	0.000	0.000	0.000
226	A	254	LEU	0	0.010	0.002	34.949	0.003	0.003	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.841	0.913	37.842	0.071	0.071	0.000	0.000	0.000	0.000
228	A	256	GLU	-1	-0.800	-0.892	36.910	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	257	LYS	1	0.821	0.921	32.491	0.087	0.087	0.000	0.000	0.000	0.000
230	A	258	HIS	0	-0.050	-0.061	34.708	0.002	0.002	0.000	0.000	0.000	0.000
231	A	259	HIS	0	-0.015	0.015	39.772	0.005	0.005	0.000	0.000	0.000	0.000
232	A	260	ILE	0	-0.036	-0.001	40.573	0.003	0.003	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.853	0.923	41.898	0.044	0.044	0.000	0.000	0.000	0.000
234	A	262	SER	0	0.004	-0.009	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	263	ILE	0	0.014	0.010	42.331	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	ARG	1	0.876	0.936	36.408	0.069	0.069	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.768	0.873	41.196	0.049	0.049	0.000	0.000	0.000	0.000
238	A	266	THR	0	-0.024	-0.035	41.443	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	267	LEU	0	0.018	-0.009	41.727	0.002	0.002	0.000	0.000	0.000	0.000
240	A	268	THR	0	0.033	0.019	44.821	0.002	0.002	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.788	-0.862	44.970	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	270	ILE	0	0.001	-0.018	44.097	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	ASP	-1	-0.820	-0.878	48.484	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	272	GLN	0	-0.073	-0.032	50.510	0.003	0.003	0.000	0.000	0.000	0.000
245	A	273	GLU	-1	-0.811	-0.892	49.588	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	274	GLY	0	-0.017	-0.004	51.993	0.000	0.000	0.000	0.000	0.000	0.000
247	A	275	LYS	1	0.848	0.916	52.604	0.036	0.036	0.000	0.000	0.000	0.000
248	A	276	ILE	0	-0.009	0.009	53.394	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	277	LEU	0	-0.012	0.001	55.478	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	PRO	0	0.015	-0.015	57.766	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	ASP	-1	-0.812	-0.867	56.255	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	280	GLY	0	0.027	0.015	55.523	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	THR	0	-0.057	-0.051	51.884	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	282	LEU	0	-0.003	0.012	47.376	0.001	0.001	0.000	0.000	0.000	0.000
255	A	283	SER	0	-0.065	-0.052	51.433	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	VAL	0	0.028	-0.003	47.797	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	ASP	-1	-0.823	-0.903	49.585	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.002	0.016	51.493	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.076	-0.038	48.698	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	288	ALA	0	0.028	0.026	51.485	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.047	-0.028	45.689	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	290	SER	0	0.030	0.015	46.214	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	VAL	0	-0.020	-0.004	40.306	0.000	0.000	0.000	0.000	0.000	0.000
264	A	292	VAL	0	0.015	0.010	41.787	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	TYR	0	0.006	-0.013	31.666	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	294	PHE	0	0.011	-0.004	37.262	0.001	0.001	0.000	0.000	0.000	0.000
267	A	295	ARG	1	0.800	0.898	29.107	0.105	0.105	0.000	0.000	0.000	0.000
268	A	296	ALA	0	0.024	0.002	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	297	GLY	0	0.012	0.013	36.988	0.001	0.001	0.000	0.000	0.000	0.000
270	A	298	TYR	0	-0.034	-0.023	32.390	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	THR	0	-0.003	0.001	34.934	0.002	0.002	0.000	0.000	0.000	0.000
272	A	300	PRO	0	0.045	0.008	36.977	0.002	0.002	0.000	0.000	0.000	0.000
273	A	301	LYS	1	0.925	0.961	36.044	0.066	0.066	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.805	-0.900	37.437	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	303	TYR	0	-0.092	-0.069	40.396	0.002	0.002	0.000	0.000	0.000	0.000
276	A	304	PRO	0	-0.015	0.007	43.248	0.002	0.002	0.000	0.000	0.000	0.000
277	A	305	SER	0	-0.034	-0.039	45.617	0.003	0.003	0.000	0.000	0.000	0.000
278	A	306	GLU	-1	-0.763	-0.867	48.432	-0.037	-0.037	0.000	0.000	0.000	0.000
279	A	307	SER	0	-0.080	-0.041	49.446	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	GLU	-1	-0.766	-0.887	44.646	-0.044	-0.044	0.000	0.000	0.000	0.000
281	A	309	TRP	0	0.017	-0.001	43.698	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	310	ARG	1	0.864	0.934	48.256	0.034	0.034	0.000	0.000	0.000	0.000
283	A	311	ALA	0	0.022	0.023	47.160	0.000	0.000	0.000	0.000	0.000	0.000
284	A	312	ARG	1	0.813	0.904	40.646	0.055	0.055	0.000	0.000	0.000	0.000
285	A	313	LEU	0	0.039	0.007	46.519	0.000	0.000	0.000	0.000	0.000	0.000
286	A	314	LEU	0	-0.062	-0.004	49.776	0.001	0.001	0.000	0.000	0.000	0.000
287	A	315	MET	0	0.008	0.012	43.871	0.000	0.000	0.000	0.000	0.000	0.000
288	A	316	GLU	-1	-0.764	-0.881	44.365	-0.052	-0.052	0.000	0.000	0.000	0.000
289	A	317	GLN	0	0.028	-0.024	47.655	0.002	0.002	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.031	-0.002	49.952	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	SER	0	0.019	-0.010	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.044	0.008	46.905	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	321	ILE	0	0.040	0.022	41.954	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.786	0.896	41.842	0.046	0.046	0.000	0.000	0.000	0.000
295	A	323	CYS	0	-0.059	0.000	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	324	PRO	0	0.022	0.001	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	325	THR	0	0.085	0.024	38.371	0.000	0.000	0.000	0.000	0.000	0.000
298	A	326	ILE	0	-0.009	-0.012	40.577	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	327	SER	0	0.031	0.022	41.911	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	328	TYR	0	-0.001	-0.039	36.721	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	329	HIS	0	-0.008	0.019	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	330	LEU	0	-0.003	-0.006	37.703	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	331	VAL	0	0.011	0.015	35.508	0.000	0.000	0.000	0.000	0.000	0.000
304	A	332	GLY	0	0.023	0.024	33.821	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	333	THR	0	-0.087	-0.045	33.807	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	334	LYS	1	0.932	0.950	32.307	0.065	0.065	0.000	0.000	0.000	0.000
307	A	335	LYS	1	0.863	0.933	34.268	0.041	0.041	0.000	0.000	0.000	0.000
308	A	336	ILE	0	-0.013	0.002	36.857	0.003	0.003	0.000	0.000	0.000	0.000
309	A	337	GLN	0	0.004	-0.010	31.622	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.018	-0.023	33.477	0.001	0.001	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.820	-0.880	34.620	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	340	LEU	0	-0.009	-0.019	34.683	0.003	0.003	0.000	0.000	0.000	0.000
313	A	341	ALA	0	0.010	0.008	32.024	0.001	0.001	0.000	0.000	0.000	0.000
314	A	342	LYS	1	0.875	0.933	33.523	0.038	0.038	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.033	0.004	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	344	GLY	0	-0.009	0.003	38.130	0.000	0.000	0.000	0.000	0.000	0.000
317	A	345	VAL	0	-0.055	-0.023	38.434	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	LEU	0	0.017	0.014	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-0.764	-0.876	37.210	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	348	ARG	1	0.799	0.921	39.296	0.036	0.036	0.000	0.000	0.000	0.000
321	A	349	PHE	0	-0.042	-0.024	38.429	0.000	0.000	0.000	0.000	0.000	0.000
322	A	350	VAL	0	0.000	0.005	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	351	GLU	-1	-0.772	-0.846	38.362	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	352	ASN	0	0.018	0.008	34.843	0.005	0.005	0.000	0.000	0.000	0.000
325	A	353	LYS	1	0.912	0.935	36.401	0.029	0.029	0.000	0.000	0.000	0.000
326	A	354	ASP	-1	-0.858	-0.917	32.275	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	355	HIS	0	-0.031	-0.020	31.629	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	356	ILE	0	0.024	0.019	31.863	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	357	ALA	0	-0.010	0.002	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	358	LYS	1	0.833	0.886	26.188	0.057	0.057	0.000	0.000	0.000	0.000
331	A	359	LEU	0	0.006	0.013	27.074	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.822	0.876	28.097	0.036	0.036	0.000	0.000	0.000	0.000
333	A	361	ALA	0	-0.032	-0.003	25.075	0.001	0.001	0.000	0.000	0.000	0.000
334	A	362	CYS	0	-0.077	-0.024	23.503	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	363	PHE	0	-0.007	-0.009	24.725	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	364	ALA	0	0.001	0.008	24.875	0.005	0.005	0.000	0.000	0.000	0.000
337	A	365	GLY	0	-0.003	0.008	26.563	0.001	0.001	0.000	0.000	0.000	0.000
338	A	366	LEU	0	-0.019	-0.017	29.849	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	367	TRP	0	-0.019	-0.009	30.297	0.001	0.001	0.000	0.000	0.000	0.000
340	A	368	SER	0	0.004	-0.009	36.271	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	369	LEU	0	-0.038	-0.017	37.814	0.000	0.000	0.000	0.000	0.000	0.000
342	A	370	GLU	-1	-0.869	-0.944	40.858	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	371	ASP	-1	-0.922	-0.956	44.120	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	372	SER	0	-0.050	-0.026	39.766	0.002	0.002	0.000	0.000	0.000	0.000
345	A	373	ASP	-1	-0.828	-0.918	38.321	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.109	-0.068	38.121	0.001	0.001	0.000	0.000	0.000	0.000
347	A	375	VAL	0	0.040	0.031	40.846	0.002	0.002	0.000	0.000	0.000	0.000
348	A	376	LYN	0	0.008	0.014	34.380	0.002	0.002	0.000	0.000	0.000	0.000
349	A	377	LYN	0	0.046	0.015	36.495	0.000	0.000	0.000	0.000	0.000	0.000
350	A	378	ALA	0	-0.105	-0.043	38.537	0.001	0.001	0.000	0.000	0.000	0.000
351	A	379	ILE	0	-0.007	-0.001	33.502	0.002	0.002	0.000	0.000	0.000	0.000
352	A	380	GLU	-1	-0.824	-0.888	34.959	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	381	ASN	0	-0.047	-0.027	30.429	0.003	0.003	0.000	0.000	0.000	0.000
354	A	382	PRO	0	0.034	0.010	30.705	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	383	GLU	-1	-0.822	-0.905	26.947	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	384	LEU	0	-0.007	-0.008	25.826	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	385	PHE	0	-0.037	-0.019	27.199	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.016	-0.020	26.877	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	387	MET	0	0.018	0.036	30.027	0.002	0.002	0.000	0.000	0.000	0.000
360	A	388	LYS	1	0.896	0.948	27.991	0.066	0.066	0.000	0.000	0.000	0.000
361	A	389	PRO	0	0.001	0.023	33.043	0.004	0.004	0.000	0.000	0.000	0.000
362	A	390	GLN	0	0.007	0.007	35.535	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	391	ARG	1	0.916	0.936	37.852	0.031	0.031	0.000	0.000	0.000	0.000
364	A	392	GLU	-1	-0.769	-0.807	40.650	-0.033	-0.033	0.000	0.000	0.000	0.000
365	A	393	GLY	0	0.022	-0.001	40.021	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	394	GLY	0	-0.013	0.006	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	395	GLY	0	-0.019	-0.038	34.050	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	396	ASN	0	-0.017	-0.005	33.006	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	397	ASN	0	-0.024	-0.025	27.841	0.003	0.003	0.000	0.000	0.000	0.000
370	A	398	ILE	0	0.049	0.049	31.834	0.001	0.001	0.000	0.000	0.000	0.000
371	A	399	TYR	0	0.032	0.000	26.491	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.025	0.015	30.112	0.002	0.002	0.000	0.000	0.000	0.000
373	A	401	ASP	-1	-0.790	-0.898	31.112	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	402	GLU	-1	-0.820	-0.902	33.885	-0.034	-0.034	0.000	0.000	0.000	0.000
375	A	403	LEU	0	-0.075	-0.021	31.804	0.000	0.000	0.000	0.000	0.000	0.000
376	A	404	ARG	1	0.768	0.842	32.730	0.009	0.009	0.000	0.000	0.000	0.000
377	A	405	GLU	-1	-0.963	-0.976	36.918	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	406	THR	0	-0.049	-0.050	37.979	0.000	0.000	0.000	0.000	0.000	0.000
379	A	407	LEU	0	0.002	-0.003	36.498	0.000	0.000	0.000	0.000	0.000	0.000
380	A	408	LEU	0	-0.035	0.000	40.380	0.001	0.001	0.000	0.000	0.000	0.000
381	A	409	LYS	1	0.847	0.916	40.760	0.009	0.009	0.000	0.000	0.000	0.000
382	A	410	LEU	0	-0.012	-0.010	43.232	0.001	0.001	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.038	0.002	45.880	0.000	0.000	0.000	0.000	0.000	0.000
384	A	421	TYR	0	-0.076	-0.095	37.215	0.001	0.001	0.000	0.000	0.000	0.000
385	A	422	ILE	0	-0.030	0.003	33.128	0.001	0.001	0.000	0.000	0.000	0.000
386	A	423	LEU	0	0.056	0.030	33.732	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	424	MET	0	-0.019	-0.015	27.101	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	425	GLN	0	0.032	0.014	23.442	0.004	0.004	0.000	0.000	0.000	0.000
389	A	426	ARG	1	0.840	0.933	23.622	0.039	0.039	0.000	0.000	0.000	0.000
390	A	427	ILE	0	0.021	0.009	19.536	0.006	0.006	0.000	0.000	0.000	0.000
391	A	428	PHE	0	-0.037	-0.024	18.368	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	429	PRO	0	-0.008	0.002	15.670	0.004	0.004	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.045	0.028	10.826	0.001	0.001	0.000	0.000	0.000	0.000
394	A	431	THR	0	-0.086	-0.062	10.394	-0.029	-0.029	0.000	0.000	0.000	0.000
395	A	432	SER	0	-0.007	-0.009	5.626	-0.142	-0.142	0.000	0.000	0.000	0.000
396	A	433	PRO	0	0.006	0.018	5.490	0.188	0.188	0.000	0.000	0.000	0.000
397	A	434	ALA	0	-0.045	-0.015	6.002	-0.672	-0.672	0.000	0.000	0.000	0.000
398	A	435	ILE	0	0.048	0.017	7.970	0.209	0.209	0.000	0.000	0.000	0.000
399	A	436	LEU	0	-0.042	-0.010	10.430	-0.062	-0.062	0.000	0.000	0.000	0.000
400	A	437	VAL	0	0.047	0.019	13.855	0.051	0.051	0.000	0.000	0.000	0.000
401	A	438	ARG	1	0.844	0.897	16.639	0.175	0.175	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.784	-0.873	20.429	-0.096	-0.096	0.000	0.000	0.000	0.000
403	A	440	GLY	0	-0.005	0.000	21.174	0.014	0.014	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.056	-0.023	20.170	0.015	0.015	0.000	0.000	0.000	0.000
405	A	442	TRP	0	-0.044	-0.051	12.329	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	443	ASP	-1	-0.789	-0.868	15.221	-0.048	-0.048	0.000	0.000	0.000	0.000
407	A	444	THR	0	-0.084	-0.058	10.842	-0.070	-0.070	0.000	0.000	0.000	0.000
408	A	445	GLY	0	0.032	0.014	11.529	0.041	0.041	0.000	0.000	0.000	0.000
409	A	446	HIS	0	0.022	0.023	9.534	-0.239	-0.239	0.000	0.000	0.000	0.000
410	A	447	VAL	0	-0.018	-0.016	9.898	0.093	0.093	0.000	0.000	0.000	0.000
411	A	448	ILE	0	0.026	0.036	11.618	-0.029	-0.029	0.000	0.000	0.000	0.000
412	A	449	SER	0	-0.015	-0.034	11.636	-0.039	-0.039	0.000	0.000	0.000	0.000
413	A	450	GLU	-1	-0.773	-0.851	13.846	-0.153	-0.153	0.000	0.000	0.000	0.000
414	A	451	ALA	0	0.005	0.001	15.773	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	452	GLY	0	0.060	0.026	17.482	0.028	0.028	0.000	0.000	0.000	0.000
416	A	453	ILE	0	-0.022	-0.014	18.416	-0.010	-0.010	0.000	0.000	0.000	0.000
417	A	454	PHE	0	-0.017	-0.027	21.912	0.013	0.013	0.000	0.000	0.000	0.000
418	A	455	GLY	0	0.027	0.018	25.026	0.000	0.000	0.000	0.000	0.000	0.000
419	A	456	THR	0	-0.078	-0.050	28.082	0.003	0.003	0.000	0.000	0.000	0.000
420	A	457	TYR	0	-0.030	-0.046	31.379	0.001	0.001	0.000	0.000	0.000	0.000
421	A	458	LEU	0	0.002	-0.003	34.718	0.000	0.000	0.000	0.000	0.000	0.000
422	A	459	ARG	1	0.787	0.894	38.313	0.049	0.049	0.000	0.000	0.000	0.000
423	A	460	ASN	0	0.014	-0.012	41.394	0.003	0.003	0.000	0.000	0.000	0.000
424	A	461	LYS	1	0.863	0.901	45.048	0.038	0.038	0.000	0.000	0.000	0.000
425	A	462	ASP	-1	-0.824	-0.899	44.411	-0.041	-0.041	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.813	0.912	43.677	0.042	0.042	0.000	0.000	0.000	0.000
427	A	464	ILE	0	0.024	0.011	37.031	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	465	ILE	0	-0.048	-0.020	39.127	0.001	0.001	0.000	0.000	0.000	0.000
429	A	466	ILE	0	-0.052	-0.025	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	467	ASN	0	0.012	-0.001	32.582	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	468	ASN	0	-0.033	-0.016	28.973	0.006	0.006	0.000	0.000	0.000	0.000
432	A	469	GLU	-1	-0.781	-0.861	22.073	-0.158	-0.158	0.000	0.000	0.000	0.000
433	A	470	SER	0	-0.057	-0.043	25.329	0.006	0.006	0.000	0.000	0.000	0.000
434	A	471	GLY	0	0.053	0.031	21.662	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.053	-0.045	15.219	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	473	MET	0	-0.016	0.010	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	474	VAL	0	-0.016	-0.003	13.224	0.004	0.004	0.000	0.000	0.000	0.000
438	A	475	ARG	1	0.777	0.866	16.404	0.188	0.188	0.000	0.000	0.000	0.000
439	A	476	THR	0	-0.003	-0.028	11.701	0.014	0.014	0.000	0.000	0.000	0.000
440	A	477	LYS	1	0.849	0.906	14.880	0.228	0.228	0.000	0.000	0.000	0.000
441	A	478	ILE	0	0.075	0.034	15.160	-0.036	-0.036	0.000	0.000	0.000	0.000
442	A	479	SER	0	0.027	0.008	14.776	0.033	0.033	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.017	-0.009	16.684	0.021	0.021	0.000	0.000	0.000	0.000
444	A	481	SER	0	-0.059	-0.022	17.292	0.009	0.009	0.000	0.000	0.000	0.000
445	A	482	TYR	0	0.027	0.001	14.066	0.018	0.018	0.000	0.000	0.000	0.000
446	A	483	GLU	-1	-0.903	-0.936	19.400	-0.060	-0.060	0.000	0.000	0.000	0.000
447	A	484	GLY	0	-0.034	-0.032	19.768	-0.013	-0.013	0.000	0.000	0.000	0.000
448	A	485	GLY	0	0.008	0.013	20.157	0.018	0.018	0.000	0.000	0.000	0.000
449	A	486	VAL	0	-0.087	-0.051	21.767	-0.014	-0.014	0.000	0.000	0.000	0.000
450	A	487	LEU	0	0.046	0.025	24.341	0.010	0.010	0.000	0.000	0.000	0.000
451	A	488	PRO	0	-0.008	0.021	22.432	0.003	0.003	0.000	0.000	0.000	0.000
452	A	489	GLY	0	0.047	0.016	24.693	0.007	0.007	0.000	0.000	0.000	0.000
453	A	490	PHE	0	-0.062	-0.054	21.757	-0.013	-0.013	0.000	0.000	0.000	0.000
454	A	491	GLY	0	0.017	0.022	19.413	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	492	VAL	0	-0.022	0.010	14.389	0.018	0.018	0.000	0.000	0.000	0.000
456	A	493	VAL	0	0.026	0.012	16.879	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	494	ASP	-1	-0.728	-0.861	10.873	-0.797	-0.797	0.000	0.000	0.000	0.000
458	A	495	THR	0	-0.079	-0.031	11.299	0.052	0.052	0.000	0.000	0.000	0.000
459	A	496	VAL	0	0.021	0.022	10.118	-0.065	-0.065	0.000	0.000	0.000	0.000
460	A	497	TYR	0	0.013	0.005	3.715	-0.469	-0.030	0.002	-0.059	-0.382	0.000
461	A	498	LEU	0	-0.021	-0.015	7.695	0.120	0.120	0.000	0.000	0.000	0.000
462	A	499	THR	0	0.012	0.012	6.768	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PHE)