FMO DATABASE

FMODB ID: 2N2VR

Calculation Name: 1Z2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Q0M2

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7824814.09196
FMO2-HF: Nuclear repulsion	7652524.461131
FMO2-HF: Total energy	-172289.630829
FMO2-MP2: Total energy	-172796.443298

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-5.34	2.414	8.607	-5.239	-11.123	-0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.005

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	3	VAL	0	-0.022	0.000	3.013	-3.214	-0.639	0.383	-1.331	-1.626	-0.003
4	A	4	PRO	0	-0.013	-0.004	5.486	0.886	0.886	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.792	-0.916	8.053	-1.536	-1.536	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.029	-0.016	11.536	0.111	0.111	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.815	-0.921	7.917	-1.622	-1.622	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.932	0.970	8.302	2.670	2.670	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.087	-0.033	11.829	0.227	0.227	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.055	-0.022	13.320	0.165	0.165	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.009	-0.011	14.233	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.015	0.003	9.050	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.008	-0.007	7.652	0.201	0.201	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.013	0.008	4.216	-0.787	-0.737	-0.001	-0.017	-0.032	0.000
15	A	15	TYR	0	0.029	0.008	2.260	-1.482	0.584	2.369	-1.179	-3.256	-0.007
16	A	16	SER	0	-0.070	-0.020	5.958	0.448	0.448	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.040	-0.012	7.856	0.255	0.255	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.881	-0.936	5.026	2.951	2.951	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.029	-0.035	5.379	0.757	0.757	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.027	0.001	3.681	1.718	2.636	0.167	-0.303	-0.782	0.000
21	A	21	GLY	0	0.021	-0.006	2.579	-3.349	-2.756	2.109	-1.075	-1.627	-0.001
22	A	22	LEU	0	-0.054	0.001	3.466	-0.078	-0.178	0.029	0.294	-0.224	-0.001
23	A	23	GLY	0	0.050	0.021	5.577	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.015	0.012	6.863	0.067	0.067	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.077	-0.051	10.350	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.050	0.016	12.664	0.075	0.075	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.787	0.886	15.291	0.170	0.170	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.105	0.073	18.161	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.876	-0.952	19.860	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.029	0.008	22.601	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.774	-0.887	23.922	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.873	-0.893	19.114	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.049	-0.054	16.826	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.007	0.011	21.145	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.018	22.470	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.972	0.981	24.988	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.770	-0.867	28.013	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.014	0.028	27.651	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.031	0.003	31.460	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.021	-0.015	34.629	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.665	0.811	36.486	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.845	-0.929	39.844	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.852	-0.911	41.473	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.007	0.003	45.291	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.855	-0.934	48.720	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.879	-0.910	51.469	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.014	-0.023	50.792	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.869	0.953	49.972	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.005	-0.012	45.912	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.022	0.034	45.452	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.041	-0.036	41.237	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.031	0.019	40.388	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.812	-0.903	35.797	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.013	-0.012	34.207	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.028	0.001	32.333	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.791	0.903	28.216	0.082	0.082	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.831	0.871	28.452	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.786	-0.894	27.103	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.018	-0.005	28.753	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.840	-0.929	29.786	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.052	0.016	30.378	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.013	0.020	32.801	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.041	0.019	34.155	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.051	0.031	34.638	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.019	0.015	36.580	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.892	0.953	38.237	0.087	0.087	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.077	-0.045	39.132	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.045	0.007	40.037	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.024	-0.011	42.683	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.904	0.955	42.894	0.068	0.068	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.004	0.004	43.937	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.027	0.018	45.630	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.095	-0.039	48.735	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.043	0.038	46.346	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.019	-0.025	46.613	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.046	-0.009	38.338	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.866	0.936	41.339	0.065	0.065	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.806	0.918	43.097	0.048	0.048	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.046	0.035	39.020	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.095	-0.051	38.552	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.056	0.016	33.077	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.058	0.040	33.480	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.031	-0.010	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.051	-0.029	28.551	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.833	0.917	26.443	0.050	0.050	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.777	-0.874	21.295	-0.180	-0.180	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.804	0.884	24.896	0.123	0.123	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.841	0.931	21.544	0.127	0.127	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.000	-0.006	22.825	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.020	0.028	24.710	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.007	-0.010	25.866	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.001	0.005	28.441	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.065	-0.044	30.590	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.848	0.936	32.951	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.051	-0.018	36.007	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.008	0.000	38.391	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.042	0.004	41.941	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.054	-0.036	44.600	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.970	-0.984	47.781	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.019	0.016	47.592	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.827	-0.905	49.848	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.006	-0.019	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.023	0.000	48.936	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.864	-0.922	49.910	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.032	-0.034	43.908	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.904	-0.937	45.626	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.890	0.953	47.754	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.044	-0.012	43.276	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.000	-0.002	43.084	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.031	-0.011	39.551	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.903	0.931	34.594	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.815	-0.895	33.020	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.026	-0.024	34.313	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.884	-0.931	36.523	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.015	-0.018	37.738	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.886	0.948	36.532	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.005	0.005	41.457	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.050	-0.022	38.624	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.082	0.043	43.315	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.817	0.904	46.410	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.093	0.043	45.803	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.810	0.870	47.922	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.822	0.919	41.362	0.032	0.032	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.029	-0.001	43.039	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.001	-0.002	37.452	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.794	-0.855	38.682	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.026	0.013	32.658	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.005	0.004	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.839	-0.885	33.893	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.038	-0.027	29.290	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.009	0.005	29.375	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.058	0.003	27.627	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.068	-0.022	24.636	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.794	-0.898	24.246	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.051	-0.050	20.021	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.820	0.884	20.925	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.052	-0.020	15.602	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.030	0.011	17.159	0.050	0.050	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.045	-0.012	10.670	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.779	0.857	14.116	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.027	0.006	13.804	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.050	0.038	10.027	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.998	-0.981	8.857	0.579	0.579	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.039	-0.037	10.516	0.259	0.259	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.012	0.018	13.581	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.055	0.027	16.101	0.071	0.071	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.922	-0.964	17.969	0.474	0.474	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.861	-0.918	13.579	0.864	0.864	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.024	-0.023	12.467	0.186	0.186	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.873	-0.952	13.750	0.493	0.493	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.018	-0.008	15.316	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.004	0.015	8.175	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.012	0.007	11.345	0.126	0.126	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.864	0.946	13.349	-0.688	-0.688	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.826	0.892	9.472	-2.094	-2.094	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.038	0.023	9.384	0.149	0.149	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.010	-0.010	11.592	-0.174	-0.174	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.962	-0.943	15.109	0.598	0.598	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.725	-0.856	9.567	1.820	1.820	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.007	0.018	11.796	-0.136	-0.136	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.046	-0.050	14.980	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.066	-0.015	16.674	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.043	-0.038	12.461	-0.113	-0.113	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.020	-0.024	16.541	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.038	0.002	16.989	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.005	0.002	12.940	0.079	0.079	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.057	0.022	10.899	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.084	-0.043	14.244	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.016	-0.001	9.827	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.036	-0.028	15.367	0.051	0.051	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.021	-0.003	14.596	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.105	0.030	13.830	0.057	0.057	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.011	-0.002	15.742	0.061	0.061	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.839	0.941	18.648	0.378	0.378	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.022	0.020	16.856	0.039	0.039	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.022	-0.001	21.155	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.064	-0.022	21.899	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.025	0.015	22.546	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.823	0.916	22.240	0.286	0.286	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.024	-0.003	18.300	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.079	0.032	21.225	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.013	-0.021	23.310	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.024	0.003	18.957	0.077	0.077	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.002	0.007	21.024	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.051	-0.016	24.538	0.022	0.022	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.040	-0.035	27.021	0.021	0.021	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.884	0.936	22.685	0.416	0.416	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.018	0.003	26.674	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.015	-0.012	29.738	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.046	-0.008	28.796	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.850	-0.901	27.307	-0.312	-0.312	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.019	0.017	31.343	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.100	-0.044	31.172	0.023	0.023	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.053	-0.006	33.528	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.795	-0.882	35.686	-0.208	-0.208	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.867	0.908	30.894	0.235	0.235	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.039	0.031	30.741	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.028	0.019	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.024	0.007	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.029	-0.006	26.421	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.062	-0.034	28.450	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.043	0.019	30.519	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.007	0.015	31.827	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.871	-0.941	25.535	-0.395	-0.395	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.011	-0.011	26.846	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.068	0.019	19.736	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.058	-0.036	19.007	0.041	0.041	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.877	-0.928	19.120	-0.475	-0.475	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.887	-0.928	21.832	-0.263	-0.263	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.014	-0.006	25.621	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.927	-0.984	28.052	-0.224	-0.224	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.871	-0.921	29.038	-0.173	-0.173	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.022	-0.015	29.690	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.817	0.951	23.988	0.337	0.337	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.044	-0.014	29.133	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.041	0.001	32.103	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.736	0.837	28.768	0.274	0.274	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.000	-0.026	29.237	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.041	0.040	31.774	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.006	0.009	35.201	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.867	0.944	27.997	0.316	0.316	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.906	-0.945	33.767	-0.233	-0.233	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.045	-0.027	35.692	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.021	-0.008	36.683	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.788	-0.860	39.335	-0.129	-0.129	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.059	-0.012	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.846	0.902	41.497	0.131	0.131	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.889	-0.935	41.023	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.057	0.030	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.081	-0.033	39.540	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.871	0.927	41.969	0.132	0.132	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.051	-0.020	37.698	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.024	-0.049	33.808	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.004	0.010	34.407	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.010	-0.023	37.086	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.926	0.971	29.955	0.216	0.216	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.042	-0.010	31.094	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.024	0.009	34.995	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.020	0.000	32.789	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.697	-0.839	31.362	-0.228	-0.228	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.964	0.989	35.688	0.145	0.145	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.005	0.007	39.185	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.023	-0.008	35.129	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.000	0.019	36.645	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.050	-0.037	40.679	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.052	-0.028	42.538	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.014	-0.006	39.276	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.066	-0.026	43.799	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.059	-0.017	46.614	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.024	-0.015	46.303	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.025	0.010	45.553	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.843	-0.914	42.877	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.814	-0.884	43.495	-0.137	-0.137	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.009	-0.040	38.004	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.082	-0.033	38.919	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.016	0.000	40.047	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.043	-0.021	38.366	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.039	-0.001	33.224	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.769	0.863	38.239	0.127	0.127	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.002	0.012	39.490	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.073	-0.018	34.464	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.001	0.000	36.966	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.050	-0.007	36.102	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.020	0.006	31.689	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.068	0.005	28.982	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.105	-0.028	31.937	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.905	0.927	32.598	0.156	0.156	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.052	-0.008	27.076	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.031	0.017	27.145	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.063	0.024	26.985	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.004	0.009	24.617	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.038	0.037	23.560	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.040	0.006	22.511	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.041	-0.024	22.575	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.002	-0.017	20.567	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.070	-0.031	16.917	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.013	0.006	17.481	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.042	-0.054	17.595	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.005	0.004	14.050	0.080	0.080	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.039	0.037	13.568	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	-0.010	13.852	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.028	-0.009	13.222	0.050	0.050	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.050	-0.006	9.902	0.076	0.076	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.865	0.917	11.211	0.813	0.813	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.794	0.862	13.160	0.115	0.115	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.009	-0.010	8.934	0.094	0.094	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.859	-0.927	8.591	-0.830	-0.830	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.074	-0.038	10.870	0.111	0.111	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.025	0.024	13.169	0.048	0.048	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.059	-0.025	14.347	0.045	0.045	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.025	0.009	15.518	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.047	0.036	13.798	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.061	-0.030	17.635	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.900	0.944	20.560	-0.265	-0.265	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.002	0.016	21.721	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.020	-0.022	22.224	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.871	-0.917	25.109	0.014	0.014	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.020	0.009	26.581	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.751	-0.888	22.413	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.038	-0.004	24.766	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.007	0.006	25.714	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.033	-0.002	27.341	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.012	-0.005	29.230	0.013	0.013	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.855	0.922	29.574	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.072	0.038	32.693	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.970	-0.997	35.604	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.032	-0.015	35.626	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.054	-0.031	33.450	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.024	-0.017	29.083	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.012	0.021	26.505	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.811	-0.889	29.189	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.065	-0.034	28.605	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.060	-0.059	30.378	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.907	0.949	34.112	0.033	0.033	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.007	0.000	29.750	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.903	-0.945	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.811	0.891	29.431	0.069	0.069	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.073	-0.011	27.383	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.004	-0.045	30.345	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.015	-0.030	31.562	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.869	-0.899	32.729	0.020	0.020	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.007	0.004	33.461	0.008	0.008	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.043	0.033	28.003	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.009	-0.016	29.842	0.012	0.012	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.039	-0.017	31.913	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.036	0.008	29.108	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.026	0.011	25.366	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.919	0.964	27.912	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.004	-0.011	30.655	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.021	0.037	23.640	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.939	0.973	25.172	-0.183	-0.183	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.050	-0.018	27.653	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.024	0.031	28.208	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.919	0.947	29.227	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.030	0.012	28.807	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.008	-0.016	24.071	0.014	0.014	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.041	0.041	20.811	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.036	-0.023	22.189	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.035	0.014	19.481	0.004	0.004	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.050	-0.016	21.019	0.004	0.004	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.022	-0.008	22.267	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	342	PRO	0	0.009	-0.003	23.239	0.020	0.020	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.064	0.005	26.349	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	344	TYR	0	-0.020	0.038	29.992	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	ASN	0	-0.080	-0.062	32.373	0.014	0.014	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.046	-0.010	27.010	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.805	-0.882	29.688	-0.071	-0.071	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.047	0.013	26.545	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.018	0.002	24.743	0.016	0.016	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.105	-0.071	26.765	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.076	0.045	26.406	0.007	0.007	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.070	0.027	20.164	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.013	0.001	20.611	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.032	0.021	21.686	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.916	-0.959	22.024	-0.097	-0.097	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.022	-0.008	16.794	-0.030	-0.030	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.764	-0.868	19.534	-0.189	-0.189	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.056	-0.052	21.451	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.009	-0.001	20.292	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.007	-0.004	16.983	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.012	-0.018	19.630	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.980	1.001	22.855	0.211	0.211	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.876	-0.911	16.870	-0.555	-0.555	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.033	-0.022	18.182	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.046	-0.009	21.976	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.073	-0.030	23.359	0.012	0.012	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.046	0.019	26.279	0.011	0.011	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.014	-0.004	27.923	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.897	-0.953	30.929	-0.157	-0.157	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.011	0.008	32.033	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.079	-0.039	26.061	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	372	ASN	0	-0.013	-0.031	32.215	0.004	0.004	0.000	0.000	0.000	0.000
373	A	373	ILE	0	0.012	0.002	32.588	0.005	0.005	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.883	-0.933	36.612	-0.132	-0.132	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.909	0.952	39.399	0.144	0.144	0.000	0.000	0.000	0.000
376	A	376	PHE	0	0.019	-0.006	37.883	0.006	0.006	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.118	0.078	37.926	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.778	-0.842	38.221	-0.134	-0.134	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.033	-0.004	33.722	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.116	-0.026	34.078	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.012	-0.015	30.921	0.015	0.015	0.000	0.000	0.000	0.000
382	A	382	LYS	1	1.023	0.994	32.454	0.120	0.120	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.041	0.041	29.060	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.079	-0.041	26.795	0.023	0.023	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.839	0.899	23.962	0.110	0.110	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.902	0.955	22.478	0.179	0.179	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.748	-0.855	21.918	-0.132	-0.132	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.060	0.046	16.844	-0.034	-0.034	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.017	0.022	17.319	-0.027	-0.027	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.060	-0.026	17.537	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.953	-0.982	18.819	0.152	0.152	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.011	-0.004	16.467	-0.023	-0.023	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.941	0.978	19.505	-0.214	-0.214	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.024	-0.017	15.969	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.849	0.915	18.914	-0.129	-0.129	0.000	0.000	0.000	0.000
396	A	396	PHE	0	0.012	0.005	16.047	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.810	-0.896	17.689	0.194	0.194	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.012	0.017	16.478	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.040	0.012	17.891	-0.034	-0.034	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.932	-0.965	18.477	0.243	0.243	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.810	-0.901	18.048	0.096	0.096	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.759	-0.876	20.696	0.114	0.114	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.054	-0.026	21.618	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	404	ASN	0	-0.133	-0.080	18.504	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	405	PRO	0	0.057	0.031	20.001	0.029	0.029	0.000	0.000	0.000	0.000
406	A	406	GLY	0	-0.017	-0.007	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.838	0.941	15.071	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.029	-0.006	14.926	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.823	0.889	15.424	-0.213	-0.213	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.036	-0.025	13.479	0.055	0.055	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.034	-0.017	15.493	-0.063	-0.063	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.025	0.005	12.266	0.019	0.019	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.796	-0.866	16.957	0.097	0.097	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.003	-0.006	16.069	0.024	0.024	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.013	0.004	20.983	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.001	0.016	18.891	0.008	0.008	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.013	0.020	23.078	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.868	0.927	25.033	0.036	0.036	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.001	-0.005	25.439	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.039	-0.023	20.641	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	421	TYR	0	0.018	-0.016	18.213	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.092	0.038	17.111	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.024	0.012	13.666	0.038	0.038	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.031	-0.017	12.406	-0.080	-0.080	0.000	0.000	0.000	0.000
425	A	425	VAL	0	0.000	0.014	12.852	0.025	0.025	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.000	-0.005	11.173	0.084	0.084	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.807	0.882	6.837	1.616	1.616	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.727	-0.853	6.678	-0.083	-0.083	0.000	0.000	0.000	0.000
429	A	429	TYR	0	-0.020	-0.033	7.712	0.480	0.480	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.054	-0.019	6.532	0.244	0.244	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.831	0.919	2.395	-4.443	-3.886	2.329	-0.610	-2.276	0.000
432	A	432	VAL	0	0.022	0.023	2.527	-3.742	-2.679	1.223	-1.017	-1.270	-0.015
433	A	433	ASN	0	0.009	0.004	5.197	0.245	0.277	-0.001	-0.001	-0.030	0.000
434	A	434	PRO	0	0.029	-0.002	8.334	0.237	0.237	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.024	-0.012	11.072	0.141	0.141	0.000	0.000	0.000	0.000
436	A	436	GLN	0	-0.011	0.017	7.970	-0.106	-0.106	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.070	-0.040	9.942	0.235	0.235	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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