FMO DATABASE

FMODB ID: 164MZ

Calculation Name: 3MVD-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MVD

Chain ID: K

ChEMBL ID:

UniProt ID: P02281

Base Structure: X-ray

Registration Date: 2023-09-26

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6494083.122518
FMO2-HF: Nuclear repulsion	6346149.428174
FMO2-HF: Total energy	-147933.694344
FMO2-MP2: Total energy	-148361.080204

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(K:28:ILE)

Summations of interaction energy for fragment #1(K:28:ILE)

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.
-2.771	-0.314	0.137	-1.266	-1.328	0.002

Interaction energy analysis for fragmet #1(K:28:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.018

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	K	30	PHE	0	-0.017	-0.017	3.121	-3.081	-0.624	0.137	-1.266	-1.328	0.002
4	K	31	HIS	0	-0.023	-0.029	5.100	0.410	0.410	0.000	0.000	0.000	0.000
5	K	32	LEU	0	-0.056	-0.009	6.804	-0.048	-0.048	0.000	0.000	0.000	0.000
6	K	33	GLU	-1	-0.878	-0.937	9.804	-0.546	-0.546	0.000	0.000	0.000	0.000
7	K	34	LEU	0	0.032	0.021	11.923	0.016	0.016	0.000	0.000	0.000	0.000
8	K	35	PRO	0	-0.042	0.001	15.458	0.019	0.019	0.000	0.000	0.000	0.000
9	K	36	LYS	1	0.921	0.942	16.046	0.277	0.277	0.000	0.000	0.000	0.000
10	K	37	ARG	1	0.840	0.914	20.464	0.146	0.146	0.000	0.000	0.000	0.000
11	K	38	ARG	1	0.819	0.892	24.146	0.152	0.152	0.000	0.000	0.000	0.000
12	K	39	THR	0	0.008	-0.004	25.624	0.007	0.007	0.000	0.000	0.000	0.000
13	K	40	VAL	0	-0.047	-0.020	28.430	0.009	0.009	0.000	0.000	0.000	0.000
14	K	41	LEU	0	0.057	0.035	31.615	-0.004	-0.004	0.000	0.000	0.000	0.000
15	K	42	GLY	0	0.007	-0.012	34.583	0.003	0.003	0.000	0.000	0.000	0.000
16	K	43	ASN	0	-0.018	-0.002	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
17	K	44	VAL	0	0.071	0.031	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
18	K	45	LEU	0	-0.057	-0.022	40.008	0.005	0.005	0.000	0.000	0.000	0.000
19	K	46	VAL	0	0.023	0.012	41.462	-0.005	-0.005	0.000	0.000	0.000	0.000
20	K	47	CYS	0	-0.090	-0.038	43.879	0.003	0.003	0.000	0.000	0.000	0.000
21	K	48	GLY	0	0.038	0.026	45.474	-0.004	-0.004	0.000	0.000	0.000	0.000
22	K	49	ASN	0	0.055	0.006	47.993	0.003	0.003	0.000	0.000	0.000	0.000
23	K	50	GLY	0	-0.011	-0.030	47.865	-0.003	-0.003	0.000	0.000	0.000	0.000
24	K	51	ASP	-1	-0.909	-0.954	49.358	-0.055	-0.055	0.000	0.000	0.000	0.000
25	K	52	VAL	0	-0.031	-0.014	46.169	0.001	0.001	0.000	0.000	0.000	0.000
26	K	53	GLY	0	0.104	0.061	46.620	-0.003	-0.003	0.000	0.000	0.000	0.000
27	K	54	GLN	0	-0.012	-0.014	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
28	K	55	LEU	0	-0.037	-0.019	43.718	-0.002	-0.002	0.000	0.000	0.000	0.000
29	K	56	GLY	0	-0.016	-0.010	44.527	0.000	0.000	0.000	0.000	0.000	0.000
30	K	57	LEU	0	-0.051	-0.048	45.447	0.001	0.001	0.000	0.000	0.000	0.000
31	K	58	GLY	0	0.032	0.026	48.731	0.003	0.003	0.000	0.000	0.000	0.000
32	K	59	GLU	-1	-0.764	-0.875	50.823	-0.049	-0.049	0.000	0.000	0.000	0.000
33	K	60	ASP	-1	-0.946	-0.964	52.843	-0.041	-0.041	0.000	0.000	0.000	0.000
34	K	61	ILE	0	-0.160	-0.080	51.178	0.001	0.001	0.000	0.000	0.000	0.000
35	K	62	LEU	0	0.069	0.036	51.487	-0.002	-0.002	0.000	0.000	0.000	0.000
36	K	63	GLU	-1	-0.845	-0.924	51.849	-0.047	-0.047	0.000	0.000	0.000	0.000
37	K	64	ARG	1	0.844	0.924	49.302	0.048	0.048	0.000	0.000	0.000	0.000
38	K	65	LYS	1	0.906	0.961	49.835	0.040	0.040	0.000	0.000	0.000	0.000
39	K	66	ARG	1	0.779	0.881	49.272	0.045	0.045	0.000	0.000	0.000	0.000
40	K	67	LEU	0	0.023	0.023	42.908	0.000	0.000	0.000	0.000	0.000	0.000
41	K	68	SER	0	-0.041	-0.015	46.339	0.004	0.004	0.000	0.000	0.000	0.000
42	K	69	PRO	0	-0.022	-0.025	44.796	-0.003	-0.003	0.000	0.000	0.000	0.000
43	K	70	VAL	0	0.017	0.023	42.548	0.002	0.002	0.000	0.000	0.000	0.000
44	K	71	ALA	0	-0.031	-0.014	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
45	K	72	GLY	0	0.062	0.019	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
46	K	73	ILE	0	-0.021	0.000	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
47	K	74	PRO	0	-0.018	0.006	37.796	0.002	0.002	0.000	0.000	0.000	0.000
48	K	75	ASP	-1	-0.900	-0.973	34.856	-0.074	-0.074	0.000	0.000	0.000	0.000
49	K	76	ALA	0	0.035	0.027	34.241	-0.007	-0.007	0.000	0.000	0.000	0.000
50	K	77	VAL	0	-0.062	-0.045	29.346	0.003	0.003	0.000	0.000	0.000	0.000
51	K	78	ASP	-1	-0.822	-0.899	27.652	-0.154	-0.154	0.000	0.000	0.000	0.000
52	K	79	ILE	0	-0.032	-0.007	31.091	0.006	0.006	0.000	0.000	0.000	0.000
53	K	80	SER	0	-0.025	-0.012	31.362	-0.010	-0.010	0.000	0.000	0.000	0.000
54	K	81	ALA	0	0.026	0.022	33.470	0.003	0.003	0.000	0.000	0.000	0.000
55	K	82	GLY	0	0.035	0.024	35.257	-0.008	-0.008	0.000	0.000	0.000	0.000
56	K	83	GLY	0	0.026	0.000	37.120	0.005	0.005	0.000	0.000	0.000	0.000
57	K	84	MET	0	-0.023	-0.017	40.227	0.005	0.005	0.000	0.000	0.000	0.000
58	K	85	HIS	0	-0.013	0.004	35.802	0.008	0.008	0.000	0.000	0.000	0.000
59	K	86	ASN	0	-0.026	-0.006	37.397	-0.005	-0.005	0.000	0.000	0.000	0.000
60	K	87	LEU	0	0.008	0.016	31.992	0.001	0.001	0.000	0.000	0.000	0.000
61	K	88	VAL	0	-0.008	-0.013	34.118	-0.001	-0.001	0.000	0.000	0.000	0.000
62	K	89	LEU	0	-0.027	0.010	27.125	0.000	0.000	0.000	0.000	0.000	0.000
63	K	90	THR	0	0.061	0.024	31.816	0.001	0.001	0.000	0.000	0.000	0.000
64	K	91	LYS	1	0.914	0.943	29.862	0.078	0.078	0.000	0.000	0.000	0.000
65	K	92	SER	0	-0.081	-0.068	29.280	-0.005	-0.005	0.000	0.000	0.000	0.000
66	K	93	GLY	0	0.026	0.003	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	94	ASP	-1	-0.782	-0.843	29.125	-0.100	-0.100	0.000	0.000	0.000	0.000
68	K	95	ILE	0	0.033	0.001	29.159	-0.003	-0.003	0.000	0.000	0.000	0.000
69	K	96	TYR	0	0.041	0.015	33.203	0.006	0.006	0.000	0.000	0.000	0.000
70	K	97	SER	0	-0.029	-0.027	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
71	K	98	PHE	0	0.014	0.014	38.464	0.003	0.003	0.000	0.000	0.000	0.000
72	K	99	GLY	0	0.005	0.002	41.269	-0.004	-0.004	0.000	0.000	0.000	0.000
73	K	100	CYS	0	0.004	-0.007	43.168	0.000	0.000	0.000	0.000	0.000	0.000
74	K	101	ASN	0	0.100	0.032	41.199	-0.008	-0.008	0.000	0.000	0.000	0.000
75	K	102	ASP	-1	-0.838	-0.903	43.054	-0.067	-0.067	0.000	0.000	0.000	0.000
76	K	103	GLU	-1	-0.785	-0.875	40.316	-0.079	-0.079	0.000	0.000	0.000	0.000
77	K	104	GLY	0	-0.045	-0.027	39.527	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	105	ALA	0	0.038	0.020	37.082	-0.003	-0.003	0.000	0.000	0.000	0.000
79	K	106	LEU	0	-0.002	0.016	36.734	-0.006	-0.006	0.000	0.000	0.000	0.000
80	K	107	GLY	0	-0.016	-0.004	35.867	-0.002	-0.002	0.000	0.000	0.000	0.000
81	K	108	ARG	1	0.831	0.898	36.832	0.072	0.072	0.000	0.000	0.000	0.000
82	K	109	ASP	-1	-0.837	-0.903	39.718	-0.060	-0.060	0.000	0.000	0.000	0.000
83	K	110	THR	0	-0.068	-0.051	43.362	-0.002	-0.002	0.000	0.000	0.000	0.000
84	K	111	SER	0	-0.054	-0.043	45.908	0.002	0.002	0.000	0.000	0.000	0.000
85	K	112	GLU	-1	-0.934	-0.947	48.927	-0.044	-0.044	0.000	0.000	0.000	0.000
86	K	113	ASP	-1	-0.883	-0.939	50.209	-0.047	-0.047	0.000	0.000	0.000	0.000
87	K	114	GLY	0	0.009	0.019	51.011	0.000	0.000	0.000	0.000	0.000	0.000
88	K	115	SER	0	-0.073	-0.042	46.737	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	116	GLU	-1	-0.784	-0.858	44.840	-0.060	-0.060	0.000	0.000	0.000	0.000
90	K	117	SER	0	-0.032	-0.058	44.943	-0.003	-0.003	0.000	0.000	0.000	0.000
91	K	118	LYS	1	0.755	0.859	46.112	0.052	0.052	0.000	0.000	0.000	0.000
92	K	119	PRO	0	-0.086	-0.044	41.047	-0.003	-0.003	0.000	0.000	0.000	0.000
93	K	120	ASP	-1	-0.840	-0.909	41.052	-0.066	-0.066	0.000	0.000	0.000	0.000
94	K	121	LEU	0	-0.061	-0.034	35.375	-0.005	-0.005	0.000	0.000	0.000	0.000
95	K	122	ILE	0	-0.050	-0.018	33.609	0.001	0.001	0.000	0.000	0.000	0.000
96	K	123	ASP	-1	-0.928	-0.960	34.280	-0.092	-0.092	0.000	0.000	0.000	0.000
97	K	124	LEU	0	0.023	-0.005	28.902	-0.008	-0.008	0.000	0.000	0.000	0.000
98	K	125	PRO	0	-0.030	-0.007	27.752	0.002	0.002	0.000	0.000	0.000	0.000
99	K	126	GLY	0	-0.009	-0.010	26.348	-0.006	-0.006	0.000	0.000	0.000	0.000
100	K	127	LYS	1	0.820	0.916	26.393	0.105	0.105	0.000	0.000	0.000	0.000
101	K	128	ALA	0	0.039	0.013	25.168	-0.015	-0.015	0.000	0.000	0.000	0.000
102	K	129	LEU	0	-0.055	-0.013	19.423	0.012	0.012	0.000	0.000	0.000	0.000
103	K	130	CYS	0	-0.036	-0.030	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
104	K	131	ILE	0	0.027	0.008	24.945	0.001	0.001	0.000	0.000	0.000	0.000
105	K	132	SER	0	-0.043	-0.008	27.541	-0.009	-0.009	0.000	0.000	0.000	0.000
106	K	133	ALA	0	0.034	0.017	29.464	0.001	0.001	0.000	0.000	0.000	0.000
107	K	134	GLY	0	0.036	0.023	32.672	-0.006	-0.006	0.000	0.000	0.000	0.000
108	K	135	ASP	-1	-0.875	-0.968	34.683	-0.095	-0.095	0.000	0.000	0.000	0.000
109	K	136	SER	0	-0.062	-0.031	37.192	0.008	0.008	0.000	0.000	0.000	0.000
110	K	137	HIS	0	-0.040	-0.009	30.544	0.008	0.008	0.000	0.000	0.000	0.000
111	K	138	SER	0	0.010	-0.008	32.451	0.000	0.000	0.000	0.000	0.000	0.000
112	K	139	ALA	0	-0.022	-0.008	27.169	-0.002	-0.002	0.000	0.000	0.000	0.000
113	K	140	CYS	0	-0.055	-0.017	26.504	0.004	0.004	0.000	0.000	0.000	0.000
114	K	141	LEU	0	-0.012	0.007	18.719	-0.011	-0.011	0.000	0.000	0.000	0.000
115	K	142	LEU	0	0.025	0.010	22.679	0.009	0.009	0.000	0.000	0.000	0.000
116	K	143	GLU	-1	-0.844	-0.925	20.837	-0.173	-0.173	0.000	0.000	0.000	0.000
117	K	144	ASP	-1	-0.831	-0.880	18.975	-0.213	-0.213	0.000	0.000	0.000	0.000
118	K	145	GLY	0	0.013	-0.005	17.451	-0.026	-0.026	0.000	0.000	0.000	0.000
119	K	146	ARG	1	0.827	0.894	18.491	0.156	0.156	0.000	0.000	0.000	0.000
120	K	147	VAL	0	-0.038	-0.024	20.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	K	148	PHE	0	0.043	0.023	23.443	0.010	0.010	0.000	0.000	0.000	0.000
122	K	149	ALA	0	0.004	-0.002	27.102	-0.002	-0.002	0.000	0.000	0.000	0.000
123	K	150	TRP	0	-0.005	-0.005	29.742	0.001	0.001	0.000	0.000	0.000	0.000
124	K	151	GLY	0	0.043	0.032	33.590	-0.003	-0.003	0.000	0.000	0.000	0.000
125	K	152	SER	0	-0.080	-0.057	35.972	0.000	0.000	0.000	0.000	0.000	0.000
126	K	153	PHE	0	0.046	0.029	30.287	-0.002	-0.002	0.000	0.000	0.000	0.000
127	K	154	ARG	1	0.836	0.896	36.348	0.083	0.083	0.000	0.000	0.000	0.000
128	K	155	ASP	-1	-0.735	-0.894	38.572	-0.092	-0.092	0.000	0.000	0.000	0.000
129	K	156	SER	0	-0.070	-0.068	40.507	0.005	0.005	0.000	0.000	0.000	0.000
130	K	157	HIS	1	0.725	0.847	41.790	0.083	0.083	0.000	0.000	0.000	0.000
131	K	158	GLY	0	0.018	0.017	43.570	0.004	0.004	0.000	0.000	0.000	0.000
132	K	159	ASN	0	0.019	-0.002	40.487	-0.008	-0.008	0.000	0.000	0.000	0.000
133	K	160	MET	0	-0.130	-0.037	35.453	0.001	0.001	0.000	0.000	0.000	0.000
134	K	161	GLY	0	0.032	0.030	37.598	0.001	0.001	0.000	0.000	0.000	0.000
135	K	162	LEU	0	-0.025	-0.019	31.273	-0.003	-0.003	0.000	0.000	0.000	0.000
136	K	163	THR	0	-0.029	-0.053	31.038	-0.009	-0.009	0.000	0.000	0.000	0.000
137	K	164	ILE	0	-0.067	-0.041	33.504	0.006	0.006	0.000	0.000	0.000	0.000
138	K	165	ASP	-1	-0.845	-0.882	35.025	-0.098	-0.098	0.000	0.000	0.000	0.000
139	K	166	GLY	0	0.040	0.028	37.172	0.005	0.005	0.000	0.000	0.000	0.000
140	K	167	ASN	0	-0.018	-0.024	36.714	-0.005	-0.005	0.000	0.000	0.000	0.000
141	K	168	LYS	1	0.806	0.915	33.449	0.103	0.103	0.000	0.000	0.000	0.000
142	K	169	ARG	1	0.895	0.931	36.545	0.073	0.073	0.000	0.000	0.000	0.000
143	K	170	THR	0	0.051	0.047	36.020	0.003	0.003	0.000	0.000	0.000	0.000
144	K	171	PRO	0	-0.028	-0.014	30.972	-0.003	-0.003	0.000	0.000	0.000	0.000
145	K	172	ILE	0	-0.031	-0.007	30.242	0.005	0.005	0.000	0.000	0.000	0.000
146	K	173	ASP	-1	-0.801	-0.914	23.597	-0.210	-0.210	0.000	0.000	0.000	0.000
147	K	174	LEU	0	-0.021	-0.016	25.766	0.004	0.004	0.000	0.000	0.000	0.000
148	K	175	MET	0	-0.062	-0.044	19.587	-0.001	-0.001	0.000	0.000	0.000	0.000
149	K	176	GLU	-1	-0.890	-0.931	20.965	-0.167	-0.167	0.000	0.000	0.000	0.000
150	K	177	GLY	0	-0.025	-0.012	19.955	0.000	0.000	0.000	0.000	0.000	0.000
151	K	178	THR	0	-0.109	-0.049	16.260	-0.032	-0.032	0.000	0.000	0.000	0.000
152	K	179	VAL	0	0.021	0.023	13.815	0.006	0.006	0.000	0.000	0.000	0.000
153	K	180	CYS	0	-0.084	-0.040	14.869	-0.061	-0.061	0.000	0.000	0.000	0.000
154	K	181	CYS	0	-0.047	-0.016	14.098	-0.005	-0.005	0.000	0.000	0.000	0.000
155	K	182	SER	0	0.029	-0.001	16.222	0.028	0.028	0.000	0.000	0.000	0.000
156	K	183	ILE	0	-0.005	0.004	19.320	-0.009	-0.009	0.000	0.000	0.000	0.000
157	K	184	ALA	0	-0.010	0.002	22.748	0.005	0.005	0.000	0.000	0.000	0.000
158	K	185	SER	0	0.018	0.000	25.759	-0.003	-0.003	0.000	0.000	0.000	0.000
159	K	186	GLY	0	0.010	0.006	29.260	0.001	0.001	0.000	0.000	0.000	0.000
160	K	187	ALA	0	-0.024	-0.002	32.361	0.001	0.001	0.000	0.000	0.000	0.000
161	K	188	ASP	-1	-0.792	-0.885	34.894	-0.101	-0.101	0.000	0.000	0.000	0.000
162	K	189	HIS	0	-0.086	-0.040	28.632	0.006	0.006	0.000	0.000	0.000	0.000
163	K	190	LEU	0	0.039	0.030	26.069	0.000	0.000	0.000	0.000	0.000	0.000
164	K	191	VAL	0	-0.026	-0.021	22.655	-0.007	-0.007	0.000	0.000	0.000	0.000
165	K	192	ILE	0	0.037	0.018	19.568	0.000	0.000	0.000	0.000	0.000	0.000
166	K	193	LEU	0	-0.020	-0.006	15.077	-0.010	-0.010	0.000	0.000	0.000	0.000
167	K	194	THR	0	0.059	-0.002	14.237	-0.025	-0.025	0.000	0.000	0.000	0.000
168	K	195	THR	0	0.033	0.009	10.439	-0.035	-0.035	0.000	0.000	0.000	0.000
169	K	196	ALA	0	-0.003	-0.001	9.186	-0.159	-0.159	0.000	0.000	0.000	0.000
170	K	197	GLY	0	0.037	0.013	10.277	-0.080	-0.080	0.000	0.000	0.000	0.000
171	K	198	LYS	1	0.847	0.936	12.373	0.566	0.566	0.000	0.000	0.000	0.000
172	K	199	VAL	0	0.073	0.046	15.187	0.014	0.014	0.000	0.000	0.000	0.000
173	K	200	PHE	0	-0.021	-0.018	17.366	0.010	0.010	0.000	0.000	0.000	0.000
174	K	201	THR	0	-0.006	-0.006	21.461	0.004	0.004	0.000	0.000	0.000	0.000
175	K	202	VAL	0	-0.032	-0.006	25.211	0.004	0.004	0.000	0.000	0.000	0.000
176	K	203	GLY	0	0.092	0.052	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
177	K	204	CYS	0	0.007	-0.008	32.135	0.002	0.002	0.000	0.000	0.000	0.000
178	K	205	ALA	0	0.000	-0.013	32.853	-0.009	-0.009	0.000	0.000	0.000	0.000
179	K	206	GLU	-1	-0.810	-0.878	34.094	-0.089	-0.089	0.000	0.000	0.000	0.000
180	K	207	GLN	0	0.033	0.027	35.877	0.001	0.001	0.000	0.000	0.000	0.000
181	K	208	GLY	0	0.005	-0.008	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	209	GLN	0	0.058	0.016	30.714	-0.011	-0.011	0.000	0.000	0.000	0.000
183	K	210	LEU	0	-0.018	0.010	28.058	-0.014	-0.014	0.000	0.000	0.000	0.000
184	K	211	GLY	0	0.022	0.020	26.672	-0.017	-0.017	0.000	0.000	0.000	0.000
185	K	212	ARG	1	0.791	0.868	25.219	0.174	0.174	0.000	0.000	0.000	0.000
186	K	213	LEU	0	-0.007	-0.004	27.678	0.006	0.006	0.000	0.000	0.000	0.000
187	K	214	SER	0	-0.005	-0.004	31.375	0.002	0.002	0.000	0.000	0.000	0.000
188	K	215	GLU	-1	-0.823	-0.931	34.480	-0.087	-0.087	0.000	0.000	0.000	0.000
189	K	216	ARG	1	0.914	0.958	37.664	0.081	0.081	0.000	0.000	0.000	0.000
190	K	217	SER	0	-0.039	-0.032	35.070	0.005	0.005	0.000	0.000	0.000	0.000
191	K	218	ILE	0	-0.006	0.007	34.044	-0.002	-0.002	0.000	0.000	0.000	0.000
192	K	219	SER	0	0.019	-0.002	36.250	-0.003	-0.003	0.000	0.000	0.000	0.000
193	K	220	GLY	0	0.000	-0.001	37.639	0.002	0.002	0.000	0.000	0.000	0.000
194	K	221	GLU	-1	-0.832	-0.876	38.522	-0.072	-0.072	0.000	0.000	0.000	0.000
195	K	222	GLY	0	0.021	0.023	39.612	0.004	0.004	0.000	0.000	0.000	0.000
196	K	223	ARG	1	0.945	0.942	39.556	0.071	0.071	0.000	0.000	0.000	0.000
197	K	224	ARG	1	0.787	0.860	31.559	0.113	0.113	0.000	0.000	0.000	0.000
198	K	225	GLY	0	0.048	0.038	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
199	K	226	LYS	1	0.928	0.946	36.638	0.083	0.083	0.000	0.000	0.000	0.000
200	K	227	ARG	1	0.947	0.987	33.285	0.087	0.087	0.000	0.000	0.000	0.000
201	K	228	ASP	-1	-0.776	-0.844	30.875	-0.132	-0.132	0.000	0.000	0.000	0.000
202	K	229	LEU	0	0.001	0.016	30.357	-0.011	-0.011	0.000	0.000	0.000	0.000
203	K	230	LEU	0	-0.004	0.006	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
204	K	231	ARG	1	0.873	0.917	26.794	0.160	0.160	0.000	0.000	0.000	0.000
205	K	232	PRO	0	0.031	0.036	24.079	-0.004	-0.004	0.000	0.000	0.000	0.000
206	K	233	THR	0	-0.068	-0.035	23.686	0.002	0.002	0.000	0.000	0.000	0.000
207	K	234	GLN	0	0.039	0.020	17.330	-0.042	-0.042	0.000	0.000	0.000	0.000
208	K	235	LEU	0	0.005	-0.001	21.067	0.023	0.023	0.000	0.000	0.000	0.000
209	K	236	ILE	0	-0.062	-0.030	20.216	-0.033	-0.033	0.000	0.000	0.000	0.000
210	K	237	ILE	0	0.058	0.036	19.624	0.028	0.028	0.000	0.000	0.000	0.000
211	K	238	THR	0	-0.027	-0.031	19.024	-0.036	-0.036	0.000	0.000	0.000	0.000
212	K	239	ARG	1	0.913	0.954	16.798	0.215	0.215	0.000	0.000	0.000	0.000
213	K	240	ALA	0	0.017	0.034	16.786	0.013	0.013	0.000	0.000	0.000	0.000
214	K	241	LYS	1	0.858	0.923	10.722	0.529	0.529	0.000	0.000	0.000	0.000
215	K	242	PRO	0	0.008	0.014	9.365	0.078	0.078	0.000	0.000	0.000	0.000
216	K	243	PHE	0	0.002	0.007	12.463	0.000	0.000	0.000	0.000	0.000	0.000
217	K	244	GLU	-1	-0.766	-0.875	12.719	-0.618	-0.618	0.000	0.000	0.000	0.000
218	K	245	ALA	0	-0.019	0.001	14.376	0.032	0.032	0.000	0.000	0.000	0.000
219	K	246	ILE	0	-0.012	-0.011	18.124	-0.005	-0.005	0.000	0.000	0.000	0.000
220	K	247	TRP	0	0.022	0.010	20.585	-0.001	-0.001	0.000	0.000	0.000	0.000
221	K	248	ALA	0	-0.015	-0.007	25.207	-0.005	-0.005	0.000	0.000	0.000	0.000
222	K	249	THR	0	0.027	0.027	28.560	0.004	0.004	0.000	0.000	0.000	0.000
223	K	250	ASN	0	0.058	0.023	32.404	-0.003	-0.003	0.000	0.000	0.000	0.000
224	K	251	TYR	0	0.041	0.019	34.468	0.000	0.000	0.000	0.000	0.000	0.000
225	K	252	CYS	0	-0.049	-0.010	30.801	0.002	0.002	0.000	0.000	0.000	0.000
226	K	253	THR	0	0.021	-0.004	25.202	-0.003	-0.003	0.000	0.000	0.000	0.000
227	K	254	PHE	0	-0.017	-0.005	24.851	0.003	0.003	0.000	0.000	0.000	0.000
228	K	255	MET	0	-0.012	-0.008	19.799	-0.014	-0.014	0.000	0.000	0.000	0.000
229	K	256	ARG	1	0.839	0.932	16.598	0.362	0.362	0.000	0.000	0.000	0.000
230	K	257	GLU	-1	-0.780	-0.874	15.469	-0.414	-0.414	0.000	0.000	0.000	0.000
231	K	258	SER	0	0.020	-0.004	10.775	-0.005	-0.005	0.000	0.000	0.000	0.000
232	K	259	GLN	0	0.003	-0.008	8.050	0.069	0.069	0.000	0.000	0.000	0.000
233	K	260	THR	0	-0.040	-0.037	12.083	0.091	0.091	0.000	0.000	0.000	0.000
234	K	261	GLN	0	-0.015	-0.015	13.856	0.069	0.069	0.000	0.000	0.000	0.000
235	K	262	VAL	0	-0.028	-0.003	17.382	0.045	0.045	0.000	0.000	0.000	0.000
236	K	263	ILE	0	0.020	0.017	19.549	-0.037	-0.037	0.000	0.000	0.000	0.000
237	K	264	TRP	0	-0.011	-0.015	19.034	0.038	0.038	0.000	0.000	0.000	0.000
238	K	265	ALA	0	0.029	0.014	23.180	-0.007	-0.007	0.000	0.000	0.000	0.000
239	K	266	THR	0	-0.007	-0.016	26.592	0.005	0.005	0.000	0.000	0.000	0.000
240	K	267	GLY	0	0.016	0.017	28.848	-0.004	-0.004	0.000	0.000	0.000	0.000
241	K	268	LEU	0	0.036	0.011	32.299	0.005	0.005	0.000	0.000	0.000	0.000
242	K	269	ASN	0	-0.008	-0.037	34.418	-0.006	-0.006	0.000	0.000	0.000	0.000
243	K	270	ASN	0	0.089	0.069	36.359	0.000	0.000	0.000	0.000	0.000	0.000
244	K	271	PHE	0	-0.051	-0.037	39.747	0.004	0.004	0.000	0.000	0.000	0.000
245	K	272	LYS	1	0.861	0.946	36.476	0.084	0.084	0.000	0.000	0.000	0.000
246	K	273	GLN	0	0.072	0.032	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
247	K	274	LEU	0	-0.021	-0.008	30.014	-0.008	-0.008	0.000	0.000	0.000	0.000
248	K	275	ALA	0	-0.030	-0.003	30.453	-0.007	-0.007	0.000	0.000	0.000	0.000
249	K	276	HIS	0	0.025	0.001	29.684	0.005	0.005	0.000	0.000	0.000	0.000
250	K	277	GLU	-1	-0.716	-0.831	32.680	-0.076	-0.076	0.000	0.000	0.000	0.000
251	K	278	THR	0	-0.041	-0.021	33.157	-0.006	-0.006	0.000	0.000	0.000	0.000
252	K	279	LYS	1	0.778	0.874	35.002	0.079	0.079	0.000	0.000	0.000	0.000
253	K	280	GLY	0	0.000	0.003	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
254	K	281	LYS	1	0.929	0.969	33.662	0.106	0.106	0.000	0.000	0.000	0.000
255	K	282	GLU	-1	-0.821	-0.903	38.313	-0.079	-0.079	0.000	0.000	0.000	0.000
256	K	283	PHE	0	-0.006	-0.005	35.389	-0.003	-0.003	0.000	0.000	0.000	0.000
257	K	284	ALA	0	-0.051	-0.021	30.531	0.003	0.003	0.000	0.000	0.000	0.000
258	K	285	LEU	0	0.006	0.010	31.595	-0.006	-0.006	0.000	0.000	0.000	0.000
259	K	286	THR	0	-0.037	-0.010	27.450	-0.004	-0.004	0.000	0.000	0.000	0.000
260	K	287	PRO	0	-0.024	-0.004	23.845	0.010	0.010	0.000	0.000	0.000	0.000
261	K	288	ILE	0	-0.013	0.007	26.318	0.002	0.002	0.000	0.000	0.000	0.000
262	K	289	LYS	1	0.842	0.918	18.994	0.243	0.243	0.000	0.000	0.000	0.000
263	K	290	THR	0	-0.003	-0.015	24.598	0.018	0.018	0.000	0.000	0.000	0.000
264	K	291	GLU	-1	-0.862	-0.935	24.850	-0.114	-0.114	0.000	0.000	0.000	0.000
265	K	292	LEU	0	0.003	0.019	25.307	0.005	0.005	0.000	0.000	0.000	0.000
266	K	293	LYS	1	0.862	0.912	21.450	0.164	0.164	0.000	0.000	0.000	0.000
267	K	294	ASP	-1	-0.880	-0.940	22.435	-0.136	-0.136	0.000	0.000	0.000	0.000
268	K	295	ILE	0	-0.022	0.004	22.621	0.009	0.009	0.000	0.000	0.000	0.000
269	K	296	ARG	1	0.815	0.904	22.239	0.110	0.110	0.000	0.000	0.000	0.000
270	K	297	HIS	0	-0.025	-0.023	24.188	-0.023	-0.023	0.000	0.000	0.000	0.000
271	K	298	ILE	0	-0.002	0.002	25.510	0.009	0.009	0.000	0.000	0.000	0.000
272	K	299	ALA	0	0.031	0.025	28.300	-0.008	-0.008	0.000	0.000	0.000	0.000
273	K	300	GLY	0	0.045	-0.015	31.402	0.002	0.002	0.000	0.000	0.000	0.000
274	K	301	GLY	0	0.013	0.039	34.585	-0.002	-0.002	0.000	0.000	0.000	0.000
275	K	302	GLN	0	-0.070	-0.054	36.902	-0.005	-0.005	0.000	0.000	0.000	0.000
276	K	303	HIS	0	-0.038	-0.032	38.842	0.000	0.000	0.000	0.000	0.000	0.000
277	K	304	HIS	0	-0.031	-0.018	38.070	0.004	0.004	0.000	0.000	0.000	0.000
278	K	305	THR	0	-0.022	-0.028	31.574	-0.004	-0.004	0.000	0.000	0.000	0.000
279	K	306	VAL	0	-0.008	-0.003	33.592	0.006	0.006	0.000	0.000	0.000	0.000
280	K	307	ILE	0	0.003	0.000	28.501	-0.010	-0.010	0.000	0.000	0.000	0.000
281	K	308	LEU	0	-0.031	-0.003	28.701	0.010	0.010	0.000	0.000	0.000	0.000
282	K	309	THR	0	0.055	0.003	26.755	-0.014	-0.014	0.000	0.000	0.000	0.000
283	K	310	THR	0	0.018	-0.018	22.084	0.001	0.001	0.000	0.000	0.000	0.000
284	K	311	ASP	-1	-0.850	-0.880	25.549	-0.079	-0.079	0.000	0.000	0.000	0.000
285	K	312	LEU	0	-0.092	-0.041	27.846	0.011	0.011	0.000	0.000	0.000	0.000
286	K	313	LYS	1	0.876	0.927	30.463	0.080	0.080	0.000	0.000	0.000	0.000
287	K	314	CYS	0	0.048	0.036	31.775	-0.009	-0.009	0.000	0.000	0.000	0.000
288	K	315	SER	0	-0.029	-0.016	32.742	0.009	0.009	0.000	0.000	0.000	0.000
289	K	316	VAL	0	-0.012	-0.003	34.055	-0.007	-0.007	0.000	0.000	0.000	0.000
290	K	317	VAL	0	-0.004	0.013	33.897	0.002	0.002	0.000	0.000	0.000	0.000
291	K	318	GLY	0	0.058	0.017	36.725	-0.003	-0.003	0.000	0.000	0.000	0.000
292	K	319	ARG	1	0.793	0.886	39.366	0.069	0.069	0.000	0.000	0.000	0.000
293	K	320	PRO	0	0.040	0.006	43.159	-0.002	-0.002	0.000	0.000	0.000	0.000
294	K	321	GLU	-1	-0.825	-0.876	45.385	-0.060	-0.060	0.000	0.000	0.000	0.000
295	K	322	TYR	0	0.017	-0.004	46.713	-0.004	-0.004	0.000	0.000	0.000	0.000
296	K	323	GLY	0	0.072	0.044	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
297	K	324	ARG	1	0.898	0.945	41.770	0.070	0.070	0.000	0.000	0.000	0.000
298	K	325	LEU	0	-0.023	0.006	39.726	-0.004	-0.004	0.000	0.000	0.000	0.000
299	K	326	GLY	0	0.001	-0.007	40.737	-0.002	-0.002	0.000	0.000	0.000	0.000
300	K	327	LEU	0	-0.021	-0.035	40.340	0.001	0.001	0.000	0.000	0.000	0.000
301	K	328	GLY	0	0.042	0.024	44.356	0.003	0.003	0.000	0.000	0.000	0.000
302	K	329	ASP	-1	-0.876	-0.938	48.155	-0.044	-0.044	0.000	0.000	0.000	0.000
303	K	330	VAL	0	-0.047	-0.021	44.635	0.001	0.001	0.000	0.000	0.000	0.000
304	K	331	LYS	1	0.856	0.911	47.941	0.042	0.042	0.000	0.000	0.000	0.000
305	K	332	ASP	-1	-0.918	-0.941	45.998	-0.049	-0.049	0.000	0.000	0.000	0.000
306	K	333	VAL	0	-0.036	-0.036	40.955	-0.002	-0.002	0.000	0.000	0.000	0.000
307	K	334	VAL	0	-0.003	0.017	38.237	0.000	0.000	0.000	0.000	0.000	0.000
308	K	335	GLU	-1	-0.888	-0.962	36.765	-0.083	-0.083	0.000	0.000	0.000	0.000
309	K	336	LYS	1	0.793	0.882	31.772	0.094	0.094	0.000	0.000	0.000	0.000
310	K	337	PRO	0	-0.006	-0.018	31.110	0.004	0.004	0.000	0.000	0.000	0.000
311	K	338	THR	0	0.001	0.017	34.257	0.005	0.005	0.000	0.000	0.000	0.000
312	K	339	ILE	0	-0.017	-0.009	35.235	-0.002	-0.002	0.000	0.000	0.000	0.000
313	K	340	VAL	0	0.049	0.007	37.029	0.005	0.005	0.000	0.000	0.000	0.000
314	K	341	LYS	1	0.914	0.942	39.325	0.049	0.049	0.000	0.000	0.000	0.000
315	K	342	LYS	1	0.840	0.912	41.690	0.050	0.050	0.000	0.000	0.000	0.000
316	K	343	LEU	0	-0.036	-0.008	37.679	0.001	0.001	0.000	0.000	0.000	0.000
317	K	344	THR	0	-0.045	-0.031	39.189	0.000	0.000	0.000	0.000	0.000	0.000
318	K	345	GLU	-1	-0.771	-0.839	38.521	-0.051	-0.051	0.000	0.000	0.000	0.000
319	K	346	LYS	1	0.932	0.966	31.604	0.055	0.055	0.000	0.000	0.000	0.000
320	K	347	ILE	0	0.017	0.012	32.917	0.001	0.001	0.000	0.000	0.000	0.000
321	K	348	VAL	0	-0.011	-0.008	30.451	-0.007	-0.007	0.000	0.000	0.000	0.000
322	K	349	SER	0	0.010	0.004	29.784	-0.015	-0.015	0.000	0.000	0.000	0.000
323	K	350	VAL	0	0.032	0.006	30.949	0.008	0.008	0.000	0.000	0.000	0.000
324	K	351	GLY	0	0.023	0.017	32.257	-0.009	-0.009	0.000	0.000	0.000	0.000
325	K	352	CYS	0	-0.077	-0.017	34.513	0.004	0.004	0.000	0.000	0.000	0.000
326	K	353	GLY	0	0.115	0.060	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
327	K	354	GLU	-1	-0.851	-0.913	39.440	-0.081	-0.081	0.000	0.000	0.000	0.000
328	K	355	VAL	0	-0.025	-0.020	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
329	K	356	CYS	0	-0.035	0.003	41.575	0.003	0.003	0.000	0.000	0.000	0.000
330	K	357	SER	0	0.013	-0.008	38.720	-0.008	-0.008	0.000	0.000	0.000	0.000
331	K	358	TYR	0	0.019	-0.009	37.499	0.004	0.004	0.000	0.000	0.000	0.000
332	K	359	ALA	0	-0.025	-0.016	35.959	-0.006	-0.006	0.000	0.000	0.000	0.000
333	K	360	VAL	0	0.007	0.016	34.704	0.005	0.005	0.000	0.000	0.000	0.000
334	K	361	THR	0	-0.015	-0.036	34.893	-0.005	-0.005	0.000	0.000	0.000	0.000
335	K	362	ILE	0	-0.008	-0.016	32.048	-0.001	-0.001	0.000	0.000	0.000	0.000
336	K	363	ASP	-1	-0.854	-0.908	34.991	-0.054	-0.054	0.000	0.000	0.000	0.000
337	K	364	GLY	0	0.005	0.005	37.576	0.003	0.003	0.000	0.000	0.000	0.000
338	K	365	LYS	1	0.844	0.920	38.559	0.049	0.049	0.000	0.000	0.000	0.000
339	K	366	LEU	0	0.020	0.016	39.321	-0.004	-0.004	0.000	0.000	0.000	0.000
340	K	367	TYR	0	-0.062	-0.060	40.287	0.005	0.005	0.000	0.000	0.000	0.000
341	K	368	SER	0	-0.016	-0.025	40.745	-0.004	-0.004	0.000	0.000	0.000	0.000
342	K	369	TRP	0	-0.021	-0.006	37.667	0.003	0.003	0.000	0.000	0.000	0.000
343	K	370	GLY	0	0.019	0.006	43.245	-0.005	-0.005	0.000	0.000	0.000	0.000
344	K	371	SER	0	-0.027	-0.040	45.160	0.003	0.003	0.000	0.000	0.000	0.000
345	K	372	GLY	0	0.018	0.002	47.334	-0.002	-0.002	0.000	0.000	0.000	0.000
346	K	373	VAL	0	-0.038	-0.007	49.948	0.001	0.001	0.000	0.000	0.000	0.000
347	K	374	ASN	0	-0.023	-0.001	46.872	0.003	0.003	0.000	0.000	0.000	0.000
348	K	375	ASN	0	0.030	0.004	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
349	K	376	GLN	0	-0.008	-0.018	43.050	0.002	0.002	0.000	0.000	0.000	0.000
350	K	377	LEU	0	0.007	0.036	44.514	-0.003	-0.003	0.000	0.000	0.000	0.000
351	K	378	GLY	0	0.004	0.014	45.810	-0.001	-0.001	0.000	0.000	0.000	0.000
352	K	379	VAL	0	-0.058	-0.041	47.497	0.002	0.002	0.000	0.000	0.000	0.000
353	K	380	GLY	0	0.084	0.054	49.863	-0.001	-0.001	0.000	0.000	0.000	0.000
354	K	381	ASP	-1	-0.920	-0.973	52.852	-0.040	-0.040	0.000	0.000	0.000	0.000
355	K	382	GLY	0	0.062	0.041	53.212	0.001	0.001	0.000	0.000	0.000	0.000
356	K	383	ASP	-1	-0.891	-0.942	53.312	-0.043	-0.043	0.000	0.000	0.000	0.000
357	K	384	ASP	-1	-0.830	-0.898	49.984	-0.055	-0.055	0.000	0.000	0.000	0.000
358	K	385	GLU	-1	-0.892	-0.938	47.498	-0.046	-0.046	0.000	0.000	0.000	0.000
359	K	386	LEU	0	-0.006	-0.013	46.930	-0.003	-0.003	0.000	0.000	0.000	0.000
360	K	387	GLU	-1	-0.897	-0.925	45.110	-0.048	-0.048	0.000	0.000	0.000	0.000
361	K	388	PRO	0	-0.026	-0.002	41.592	0.001	0.001	0.000	0.000	0.000	0.000
362	K	389	ILE	0	0.025	0.038	44.174	0.003	0.003	0.000	0.000	0.000	0.000
363	K	390	VAL	0	-0.010	-0.005	44.291	-0.003	-0.003	0.000	0.000	0.000	0.000
364	K	391	VAL	0	0.041	0.017	44.359	0.003	0.003	0.000	0.000	0.000	0.000
365	K	392	VAL	0	-0.044	0.008	46.194	-0.001	-0.001	0.000	0.000	0.000	0.000
366	K	393	SER	0	0.058	0.013	47.784	0.001	0.001	0.000	0.000	0.000	0.000
367	K	394	LYS	1	0.927	0.943	49.372	0.042	0.042	0.000	0.000	0.000	0.000
368	K	395	ASN	0	-0.049	-0.028	46.668	0.002	0.002	0.000	0.000	0.000	0.000
369	K	396	THR	0	0.022	-0.005	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
370	K	397	GLN	0	-0.004	0.003	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
371	K	398	GLY	0	-0.010	-0.003	46.339	0.001	0.001	0.000	0.000	0.000	0.000
372	K	399	LYS	1	0.775	0.875	42.786	0.049	0.049	0.000	0.000	0.000	0.000
373	K	400	HIS	0	-0.036	-0.009	34.534	-0.002	-0.002	0.000	0.000	0.000	0.000
374	K	401	MET	0	0.011	0.015	37.561	-0.003	-0.003	0.000	0.000	0.000	0.000
375	K	402	LEU	0	-0.054	-0.025	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
376	K	403	LEU	0	-0.063	-0.035	30.391	-0.007	-0.007	0.000	0.000	0.000	0.000
377	K	404	ALA	0	0.032	0.003	34.353	0.007	0.007	0.000	0.000	0.000	0.000
378	K	405	SER	0	-0.002	0.007	34.576	-0.010	-0.010	0.000	0.000	0.000	0.000
379	K	406	GLY	0	0.006	0.002	36.351	0.006	0.006	0.000	0.000	0.000	0.000
380	K	407	GLY	0	0.050	0.031	37.913	-0.006	-0.006	0.000	0.000	0.000	0.000
381	K	408	GLY	0	0.005	-0.016	40.287	0.001	0.001	0.000	0.000	0.000	0.000
382	K	409	GLN	0	-0.035	-0.016	43.275	0.005	0.005	0.000	0.000	0.000	0.000
383	K	410	HIS	0	0.006	0.015	40.276	0.006	0.006	0.000	0.000	0.000	0.000
384	K	411	ALA	0	-0.007	0.001	40.894	-0.004	-0.004	0.000	0.000	0.000	0.000
385	K	412	ILE	0	0.006	0.016	37.032	0.004	0.004	0.000	0.000	0.000	0.000
386	K	413	PHE	0	0.002	-0.028	37.803	-0.004	-0.004	0.000	0.000	0.000	0.000
387	K	414	LEU	0	-0.001	0.020	33.434	0.001	0.001	0.000	0.000	0.000	0.000
388	K	415	VAL	0	0.026	-0.003	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
389	K	416	LYS	1	0.932	0.976	35.556	0.061	0.061	0.000	0.000	0.000	0.000
390	K	417	ALA	0	-0.017	0.000	37.750	0.004	0.004	0.000	0.000	0.000	0.000
391	K	418	ASP	-1	-0.871	-0.917	39.064	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:28:ILE)