FMO DATABASE

FMODB ID: YYRK2

Calculation Name: 4KP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q58409

Base Structure: X-ray

Registration Date: 2023-03-14

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	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7482244.744127
FMO2-HF: Nuclear repulsion	7318539.453496
FMO2-HF: Total energy	-163705.290631
FMO2-MP2: Total energy	-164172.855529

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.
-23.013	-24.809	31.85	-10.763	-19.292	-0.03

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 : -0.016 / q_NPA : 0.000

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	LEU	0	0.036	0.015	3.005	-2.530	0.059	0.158	-1.379	-1.368	-0.001
4	A	4	VAL	0	-0.002	-0.015	5.723	0.351	0.351	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.765	-0.857	2.401	-4.088	-1.612	1.931	-1.590	-2.817	-0.010
6	A	6	LYS	1	0.897	0.961	2.350	-6.380	-6.358	8.265	-2.471	-5.816	0.003
7	A	7	ILE	0	-0.073	-0.035	3.864	-0.802	-0.844	0.019	0.296	-0.273	0.001
8	A	8	LEU	0	-0.019	-0.023	5.898	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.054	0.024	2.315	-1.465	-1.460	2.289	-0.768	-1.526	-0.007
10	A	10	LYS	1	0.865	0.928	4.819	-0.484	-0.406	-0.001	-0.009	-0.068	0.000
11	A	11	LYS	1	0.759	0.882	7.167	0.133	0.133	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.021	0.001	7.222	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.014	0.002	8.107	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.046	-0.029	6.809	0.137	0.137	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.958	-0.982	2.927	-1.717	-0.952	0.140	-0.165	-0.740	0.000
16	A	16	VAL	0	-0.037	-0.007	3.302	0.712	1.155	0.028	-0.056	-0.416	0.000
17	A	17	CYS	0	-0.070	-0.051	3.021	-3.584	-2.576	0.265	-0.524	-0.749	-0.005
18	A	18	ALA	0	0.009	-0.014	5.430	0.664	0.664	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.077	-0.041	8.298	0.120	0.120	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.779	-0.875	7.634	-1.579	-1.579	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.118	-0.069	10.633	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.027	0.016	7.982	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.852	-0.930	12.098	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.044	-0.026	11.094	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.827	-0.905	13.667	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.063	-0.057	15.382	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.866	-0.933	15.137	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.033	18.323	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.044	0.037	20.565	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.021	0.028	23.143	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.022	0.048	25.815	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.081	0.033	28.670	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.742	-0.874	31.647	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.009	0.000	33.975	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.029	-0.046	29.428	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.019	-0.014	31.563	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.009	-0.005	32.731	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.031	-0.020	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.037	0.021	29.506	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.038	-0.028	31.345	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.851	0.906	33.947	0.051	0.051	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.020	0.011	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.004	0.003	29.731	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.824	0.916	32.573	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.882	-0.917	34.751	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.075	-0.019	27.747	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.016	0.008	30.703	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.867	-0.923	32.848	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.125	-0.082	32.514	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.037	-0.014	28.963	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.057	0.051	21.597	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.009	-0.022	24.918	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.041	0.014	26.739	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.845	-0.910	27.588	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.934	0.998	19.821	0.058	0.058	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.038	-0.002	24.158	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.001	0.000	25.903	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.049	-0.015	28.258	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.035	0.010	31.040	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.056	-0.030	32.727	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.697	-0.835	32.022	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.796	0.876	30.754	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.032	-0.012	35.988	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.040	0.024	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.034	-0.015	41.061	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.003	-0.011	43.331	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.041	0.019	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.010	0.003	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.047	0.008	46.027	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.980	0.981	43.445	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.026	0.028	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.007	0.001	41.958	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.845	-0.911	44.119	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.007	0.005	38.555	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.005	-0.012	38.947	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.825	0.901	40.356	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.028	0.009	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.015	-0.010	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.010	-0.011	37.053	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.863	-0.914	39.670	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.009	0.019	30.264	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.001	-0.001	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.862	0.925	36.184	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.913	0.962	37.135	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.018	-0.014	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.024	0.029	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.046	-0.017	30.621	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.927	32.051	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.057	-0.008	28.145	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.005	-0.019	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.003	0.014	31.648	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.985	0.983	35.090	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.073	0.023	37.502	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.000	-0.003	38.751	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.846	-0.916	35.361	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.010	34.096	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.038	-0.024	29.451	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.095	-0.049	28.657	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.032	-0.018	24.770	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.009	-0.019	25.800	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.016	0.004	28.163	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.025	-0.009	22.733	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.035	0.019	23.690	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.768	-0.864	24.707	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.081	-0.055	27.016	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.016	-0.020	24.107	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.020	0.015	18.775	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.010	-0.003	18.722	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.034	0.002	14.836	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.072	-0.046	11.323	0.066	0.066	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.007	0.052	12.138	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.034	0.020	11.976	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.029	-0.027	14.488	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.024	0.013	17.809	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.056	0.016	19.786	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.027	0.024	23.075	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.840	-0.938	24.835	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.011	0.001	24.128	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	HIS	1	0.790	0.880	23.189	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.051	0.023	20.044	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.052	-0.009	18.039	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.027	0.008	18.205	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.059	-0.023	18.858	0.025	0.025	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.069	0.042	15.154	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.002	-0.006	14.914	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.027	-0.022	17.122	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.052	0.036	12.772	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.042	-0.014	12.103	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.043	0.023	10.406	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.049	0.034	12.649	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.035	-0.003	15.214	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.013	-0.010	17.938	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.033	-0.026	17.306	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.004	0.001	22.990	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.008	-0.024	26.446	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.027	0.004	27.380	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.818	-0.921	22.655	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.038	-0.014	22.628	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	0.011	25.546	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.028	0.009	21.245	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.010	0.011	20.139	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.053	-0.062	23.180	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.004	0.002	26.303	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.026	0.023	22.317	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.003	-0.006	21.867	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.920	-0.948	18.268	-0.229	-0.229	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.073	-0.055	16.214	0.021	0.021	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.010	0.010	15.997	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.061	-0.019	11.405	0.057	0.057	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.911	0.947	12.588	0.379	0.379	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.012	0.022	6.229	0.207	0.207	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.036	-0.001	9.547	0.060	0.060	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.978	0.993	8.842	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.002	0.000	6.932	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.022	0.000	9.465	0.173	0.173	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.782	0.856	9.395	-0.425	-0.425	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.024	-0.030	11.924	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.760	-0.850	12.720	0.326	0.326	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.011	-0.031	15.707	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.006	-0.003	18.335	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.047	0.030	20.986	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.821	0.877	23.497	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.036	0.005	27.583	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.951	-0.962	29.945	0.081	0.081	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.037	-0.011	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.011	0.006	29.118	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.028	-0.051	30.165	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.069	0.014	25.347	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.829	0.933	26.158	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.746	-0.858	28.382	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.046	0.029	23.250	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.008	-0.004	22.183	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.035	-0.021	24.411	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.841	0.886	25.424	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.017	0.010	19.727	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.071	-0.053	22.421	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.742	0.912	24.293	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.767	-0.853	21.989	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.072	-0.008	17.810	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.064	0.033	21.583	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.820	0.874	23.175	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.897	0.937	23.135	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.011	0.025	20.948	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.050	0.021	16.945	0.021	0.021	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.030	-0.015	17.319	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.084	-0.044	16.900	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.042	-0.002	12.050	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.001	0.007	10.675	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.008	-0.014	12.310	0.052	0.052	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.732	-0.833	7.735	0.170	0.170	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.004	-0.023	12.201	0.034	0.034	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.021	0.012	13.462	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.087	0.061	14.454	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.843	-0.925	16.604	0.143	0.143	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.000	0.012	19.737	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.016	-0.005	17.015	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.850	0.931	14.320	-0.300	-0.300	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.041	-0.031	19.122	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.059	0.005	21.899	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.784	-0.899	22.991	0.100	0.100	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.020	-0.002	19.878	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.856	-0.892	23.599	0.061	0.061	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.015	0.007	24.786	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.870	0.897	18.352	-0.184	-0.184	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.021	0.004	20.381	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.075	-0.042	22.525	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.009	-0.003	19.573	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.026	0.023	16.352	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.011	0.006	19.277	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.046	-0.028	22.539	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.064	0.037	18.001	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.015	0.006	20.066	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.872	-0.928	21.964	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.005	0.016	19.446	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.017	21.207	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.006	0.015	17.571	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.871	0.931	15.117	0.177	0.177	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.014	-0.057	12.997	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.040	0.031	14.874	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.055	-0.022	9.905	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.016	-0.007	13.038	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.831	-0.919	10.303	0.443	0.443	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.001	0.015	12.553	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.818	-0.916	14.624	0.269	0.269	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.742	-0.875	17.284	0.265	0.265	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.028	0.038	20.810	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.011	-0.019	17.700	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.006	-0.018	16.427	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.919	22.157	0.120	0.120	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.048	-0.021	23.697	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.047	-0.034	20.503	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.873	0.958	25.093	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.868	0.931	28.118	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.856	-0.904	27.788	0.049	0.049	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.775	0.869	22.293	-0.080	-0.080	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.003	0.018	29.351	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.011	-0.006	28.875	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.060	0.022	28.585	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.926	-0.960	27.353	0.119	0.119	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.850	-0.908	26.533	0.109	0.109	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.852	-0.929	24.935	0.106	0.106	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.001	-0.005	22.453	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.003	0.001	21.301	0.030	0.030	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.762	0.854	20.553	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.010	-0.004	18.322	0.017	0.017	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.840	0.908	16.639	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.850	0.926	16.038	-0.179	-0.179	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.814	-0.876	13.028	0.430	0.430	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.853	0.935	12.449	-0.367	-0.367	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.009	0.004	7.027	0.152	0.152	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.045	-0.019	8.473	-0.267	-0.267	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.016	-0.010	4.642	0.398	0.530	-0.001	-0.022	-0.109	0.000
253	A	253	ASN	0	-0.038	-0.016	5.445	0.113	0.113	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.828	0.878	5.316	-0.696	-0.696	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.877	-0.932	7.107	0.393	0.393	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.918	-0.944	3.807	-0.159	0.290	0.000	-0.200	-0.250	-0.001
257	A	257	ALA	0	-0.027	-0.021	1.990	-3.014	-9.620	18.656	-7.639	-4.411	-0.013
258	A	258	ASN	0	-0.027	-0.003	2.967	-0.733	-3.903	0.102	3.769	-0.701	0.003
259	A	259	TYR	0	-0.034	-0.040	5.615	-0.140	-0.085	-0.001	-0.005	-0.048	0.000
260	A	260	TYR	0	-0.021	-0.019	8.052	-0.210	-0.210	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.889	0.926	10.904	-0.343	-0.343	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.795	-0.870	10.058	0.726	0.726	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.036	-0.017	13.559	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.907	-0.957	16.291	0.215	0.215	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.063	-0.034	18.560	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.832	-0.891	21.783	0.103	0.103	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.008	-0.015	24.780	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.013	-0.020	26.723	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.909	-0.938	29.117	0.073	0.073	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.060	-0.004	28.233	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.820	-0.902	31.339	0.045	0.045	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.780	-0.862	32.376	0.053	0.053	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.094	-0.065	29.691	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.020	-0.001	33.008	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.041	-0.026	31.917	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.010	-0.013	33.832	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.026	0.013	35.337	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.002	-0.012	36.279	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.013	-0.033	30.972	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.047	0.027	27.937	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.820	-0.902	27.070	0.024	0.024	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.014	0.007	28.809	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.019	0.008	30.003	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.954	1.007	32.646	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.047	0.033	34.640	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.001	-0.008	35.673	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.036	-0.040	38.267	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.883	-0.949	38.679	0.034	0.034	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.094	-0.053	38.816	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.740	-0.806	41.573	0.030	0.030	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.017	-0.008	43.827	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.090	-0.051	43.173	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.881	-0.936	45.796	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.080	-0.037	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.058	0.022	46.309	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.005	-0.007	42.685	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	0.021	41.048	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.047	-0.021	35.848	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.005	-0.017	36.888	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.069	0.023	34.907	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.007	0.007	31.793	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	CYS	0	0.017	-0.013	26.529	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.085	-0.021	27.270	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	ASN	0	0.035	-0.009	28.323	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.055	0.042	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.812	0.912	27.381	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.012	-0.001	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.039	-0.052	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.778	-0.879	31.461	0.048	0.048	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.014	-0.011	34.252	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.901	0.921	35.437	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.781	-0.855	35.760	0.049	0.049	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.001	-0.005	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.002	-0.014	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.810	0.889	38.619	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.043	-0.040	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.001	0.007	44.232	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.935	0.981	45.223	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.053	-0.022	47.912	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.898	0.953	49.447	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.898	-0.950	51.151	0.017	0.017	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.077	-0.044	47.673	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.007	0.016	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.861	0.905	51.765	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.871	-0.920	53.082	0.011	0.011	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.028	0.001	46.629	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.836	0.909	47.301	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.024	0.007	42.724	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.014	0.002	41.834	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.015	0.002	39.977	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.050	-0.019	37.665	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.007	0.020	36.737	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.040	0.011	31.557	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.030	-0.049	32.565	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.897	0.951	34.550	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.831	0.918	31.225	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.011	-0.006	32.824	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.013	0.003	35.878	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.017	0.005	39.332	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.023	-0.018	34.655	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.050	0.033	38.897	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.020	-0.011	40.706	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.904	0.955	43.076	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.832	-0.897	39.872	0.044	0.044	0.000	0.000	0.000	0.000
345	A	345	GLY	0	0.004	0.008	43.851	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.032	-0.023	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.013	-0.003	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.830	-0.896	45.011	0.020	0.020	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.026	-0.011	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.009	0.008	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.013	0.001	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.793	0.882	49.497	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.030	0.032	48.315	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.036	0.025	50.371	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.073	-0.034	45.384	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.038	-0.031	46.445	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.010	-0.008	43.418	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.019	-0.009	42.184	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	THR	0	-0.008	-0.016	40.450	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	PRO	0	-0.021	-0.004	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.020	0.016	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.077	-0.030	33.133	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.004	0.020	35.243	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.024	0.025	38.215	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	CYS	0	-0.021	-0.045	34.250	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.038	-0.034	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.070	0.056	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.028	-0.007	37.925	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	HIS	0	-0.036	-0.026	39.994	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.036	0.034	40.871	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.058	0.022	42.473	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.075	-0.039	43.598	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.007	0.005	41.932	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.025	-0.009	45.740	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.871	-0.952	47.692	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.002	-0.003	48.116	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.805	-0.865	47.009	0.007	0.007	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.009	-0.007	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.086	-0.026	40.588	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.038	0.023	38.250	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.047	-0.008	35.646	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.047	0.029	33.478	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.078	-0.014	31.886	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	ASN	0	0.048	-0.007	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.869	0.939	29.040	0.009	0.009	0.000	0.000	0.000	0.000
386	A	386	ASN	0	0.066	0.013	31.657	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.058	-0.024	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	LYS	1	1.018	1.009	35.263	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.031	0.027	38.870	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.840	0.947	33.284	0.013	0.013	0.000	0.000	0.000	0.000
391	A	391	MET	0	0.014	-0.008	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.054	0.039	40.497	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	HIS	0	0.017	0.048	43.591	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.002	0.005	41.850	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.063	-0.055	43.806	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.053	-0.018	43.303	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.032	-0.029	41.602	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.030	-0.016	36.669	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TYR	0	0.060	0.024	37.271	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.068	-0.018	31.242	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.068	0.036	34.025	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	SER	0	0.056	0.026	33.014	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.030	-0.001	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.836	0.919	36.005	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.055	0.033	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.027	-0.004	37.882	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.024	0.010	39.744	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.008	-0.004	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	409	SER	0	0.000	-0.025	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.019	0.004	44.122	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.012	0.004	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.826	0.901	47.289	-0.028	-0.028	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.030	0.022	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	TYR	0	-0.003	-0.001	46.557	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.007	-0.005	40.411	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	THR	0	-0.039	-0.051	43.066	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.008	-0.025	38.228	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.818	0.908	41.921	-0.033	-0.033	0.000	0.000	0.000	0.000

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