FMO DATABASE

FMODB ID: VKR91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6483010.140594
FMO2-HF: Nuclear repulsion	6335077.282975
FMO2-HF: Total energy	-147932.857619
FMO2-MP2: Total energy	-148360.17003

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.
-2.73	-0.048	0.013	-1.325	-1.37	0.008

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 : 0.039 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	K	30	PHE	0	-0.035	-0.032	3.507	-3.048	-0.366	0.013	-1.325	-1.370	0.008
4	K	31	HIS	0	0.000	-0.002	5.272	0.410	0.410	0.000	0.000	0.000	0.000
5	K	32	LEU	0	-0.080	-0.022	6.924	-0.031	-0.031	0.000	0.000	0.000	0.000
6	K	33	GLU	-1	-0.885	-0.954	9.321	-0.490	-0.490	0.000	0.000	0.000	0.000
7	K	34	LEU	0	0.012	0.004	11.891	0.018	0.018	0.000	0.000	0.000	0.000
8	K	35	PRO	0	-0.033	0.006	15.383	0.014	0.014	0.000	0.000	0.000	0.000
9	K	36	LYS	1	0.928	0.948	16.807	0.193	0.193	0.000	0.000	0.000	0.000
10	K	37	ARG	1	0.853	0.923	20.567	0.110	0.110	0.000	0.000	0.000	0.000
11	K	38	ARG	1	0.874	0.941	24.214	0.124	0.124	0.000	0.000	0.000	0.000
12	K	39	THR	0	-0.009	-0.015	25.727	0.006	0.006	0.000	0.000	0.000	0.000
13	K	40	VAL	0	-0.030	-0.021	28.536	0.008	0.008	0.000	0.000	0.000	0.000
14	K	41	LEU	0	0.055	0.032	31.586	-0.003	-0.003	0.000	0.000	0.000	0.000
15	K	42	GLY	0	0.025	-0.001	34.567	0.003	0.003	0.000	0.000	0.000	0.000
16	K	43	ASN	0	-0.037	-0.014	37.102	0.000	0.000	0.000	0.000	0.000	0.000
17	K	44	VAL	0	0.068	0.028	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
18	K	45	LEU	0	-0.055	-0.027	40.265	0.004	0.004	0.000	0.000	0.000	0.000
19	K	46	VAL	0	0.025	0.022	41.742	-0.004	-0.004	0.000	0.000	0.000	0.000
20	K	47	CYS	0	-0.066	-0.035	44.203	0.003	0.003	0.000	0.000	0.000	0.000
21	K	48	GLY	0	0.041	0.038	45.937	-0.003	-0.003	0.000	0.000	0.000	0.000
22	K	49	ASN	0	0.047	-0.001	48.418	0.003	0.003	0.000	0.000	0.000	0.000
23	K	50	GLY	0	-0.026	-0.040	47.885	-0.003	-0.003	0.000	0.000	0.000	0.000
24	K	51	ASP	-1	-0.915	-0.943	49.248	-0.044	-0.044	0.000	0.000	0.000	0.000
25	K	52	VAL	0	-0.034	-0.021	46.177	0.001	0.001	0.000	0.000	0.000	0.000
26	K	53	GLY	0	0.100	0.059	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
27	K	54	GLN	0	0.020	-0.006	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
28	K	55	LEU	0	-0.033	-0.022	43.876	-0.002	-0.002	0.000	0.000	0.000	0.000
29	K	56	GLY	0	-0.014	-0.008	44.817	0.000	0.000	0.000	0.000	0.000	0.000
30	K	57	LEU	0	-0.068	-0.049	45.743	0.001	0.001	0.000	0.000	0.000	0.000
31	K	58	GLY	0	0.018	0.008	48.917	0.002	0.002	0.000	0.000	0.000	0.000
32	K	59	GLU	-1	-0.766	-0.875	50.876	-0.040	-0.040	0.000	0.000	0.000	0.000
33	K	60	ASP	-1	-0.924	-0.950	52.979	-0.033	-0.033	0.000	0.000	0.000	0.000
34	K	61	ILE	0	-0.148	-0.078	51.780	0.001	0.001	0.000	0.000	0.000	0.000
35	K	62	LEU	0	0.062	0.033	52.102	-0.002	-0.002	0.000	0.000	0.000	0.000
36	K	63	GLU	-1	-0.885	-0.948	51.858	-0.039	-0.039	0.000	0.000	0.000	0.000
37	K	64	ARG	1	0.837	0.941	49.627	0.040	0.040	0.000	0.000	0.000	0.000
38	K	65	LYS	1	0.981	0.985	50.899	0.034	0.034	0.000	0.000	0.000	0.000
39	K	66	ARG	1	0.777	0.871	49.781	0.037	0.037	0.000	0.000	0.000	0.000
40	K	67	LEU	0	0.022	0.018	43.337	0.000	0.000	0.000	0.000	0.000	0.000
41	K	68	SER	0	-0.053	-0.014	46.840	0.003	0.003	0.000	0.000	0.000	0.000
42	K	69	PRO	0	-0.003	-0.012	45.165	-0.002	-0.002	0.000	0.000	0.000	0.000
43	K	70	VAL	0	0.025	0.027	42.849	0.001	0.001	0.000	0.000	0.000	0.000
44	K	71	ALA	0	-0.031	-0.014	44.046	0.000	0.000	0.000	0.000	0.000	0.000
45	K	72	GLY	0	0.060	0.019	44.161	0.000	0.000	0.000	0.000	0.000	0.000
46	K	73	ILE	0	-0.029	-0.010	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	74	PRO	0	-0.028	0.009	37.765	0.001	0.001	0.000	0.000	0.000	0.000
48	K	75	ASP	-1	-0.908	-0.966	35.012	-0.057	-0.057	0.000	0.000	0.000	0.000
49	K	76	ALA	0	0.038	0.026	34.348	-0.005	-0.005	0.000	0.000	0.000	0.000
50	K	77	VAL	0	-0.044	-0.042	29.489	0.002	0.002	0.000	0.000	0.000	0.000
51	K	78	ASP	-1	-0.862	-0.950	27.887	-0.125	-0.125	0.000	0.000	0.000	0.000
52	K	79	ILE	0	-0.038	0.005	31.253	0.005	0.005	0.000	0.000	0.000	0.000
53	K	80	SER	0	-0.006	-0.013	31.511	-0.007	-0.007	0.000	0.000	0.000	0.000
54	K	81	ALA	0	0.001	0.012	33.496	0.003	0.003	0.000	0.000	0.000	0.000
55	K	82	GLY	0	0.040	0.031	36.068	-0.004	-0.004	0.000	0.000	0.000	0.000
56	K	83	GLY	0	0.024	-0.001	37.255	0.003	0.003	0.000	0.000	0.000	0.000
57	K	84	MET	0	-0.010	-0.014	40.382	0.004	0.004	0.000	0.000	0.000	0.000
58	K	85	HIS	0	-0.014	0.006	35.822	0.007	0.007	0.000	0.000	0.000	0.000
59	K	86	ASN	0	-0.009	0.012	37.619	-0.006	-0.006	0.000	0.000	0.000	0.000
60	K	87	LEU	0	-0.006	0.005	32.148	0.001	0.001	0.000	0.000	0.000	0.000
61	K	88	VAL	0	-0.012	-0.018	34.367	0.000	0.000	0.000	0.000	0.000	0.000
62	K	89	LEU	0	-0.017	0.019	27.189	0.000	0.000	0.000	0.000	0.000	0.000
63	K	90	THR	0	0.069	0.028	31.867	0.001	0.001	0.000	0.000	0.000	0.000
64	K	91	LYS	1	0.899	0.941	29.544	0.063	0.063	0.000	0.000	0.000	0.000
65	K	92	SER	0	-0.086	-0.074	29.577	-0.004	-0.004	0.000	0.000	0.000	0.000
66	K	93	GLY	0	0.010	0.003	28.502	-0.004	-0.004	0.000	0.000	0.000	0.000
67	K	94	ASP	-1	-0.803	-0.847	29.385	-0.078	-0.078	0.000	0.000	0.000	0.000
68	K	95	ILE	0	0.050	0.000	29.413	-0.003	-0.003	0.000	0.000	0.000	0.000
69	K	96	TYR	0	0.047	0.024	33.526	0.004	0.004	0.000	0.000	0.000	0.000
70	K	97	SER	0	-0.020	-0.014	36.639	-0.003	-0.003	0.000	0.000	0.000	0.000
71	K	98	PHE	0	-0.006	-0.003	38.541	0.003	0.003	0.000	0.000	0.000	0.000
72	K	99	GLY	0	0.031	0.014	41.403	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	100	CYS	0	0.005	0.002	43.574	0.001	0.001	0.000	0.000	0.000	0.000
74	K	101	ASN	0	0.041	0.012	41.384	-0.007	-0.007	0.000	0.000	0.000	0.000
75	K	102	ASP	-1	-0.820	-0.902	43.439	-0.054	-0.054	0.000	0.000	0.000	0.000
76	K	103	GLU	-1	-0.806	-0.888	40.612	-0.066	-0.066	0.000	0.000	0.000	0.000
77	K	104	GLY	0	-0.040	-0.021	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	105	ALA	0	0.030	0.014	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
79	K	106	LEU	0	-0.006	0.005	37.009	-0.004	-0.004	0.000	0.000	0.000	0.000
80	K	107	GLY	0	-0.018	-0.005	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	108	ARG	1	0.823	0.881	37.246	0.059	0.059	0.000	0.000	0.000	0.000
82	K	109	ASP	-1	-0.891	-0.927	40.079	-0.048	-0.048	0.000	0.000	0.000	0.000
83	K	110	THR	0	-0.026	-0.019	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
84	K	111	SER	0	-0.071	-0.048	46.009	0.001	0.001	0.000	0.000	0.000	0.000
85	K	112	GLU	-1	-0.937	-0.960	49.195	-0.035	-0.035	0.000	0.000	0.000	0.000
86	K	113	ASP	-1	-0.871	-0.916	50.286	-0.038	-0.038	0.000	0.000	0.000	0.000
87	K	114	GLY	0	-0.003	0.002	50.993	0.000	0.000	0.000	0.000	0.000	0.000
88	K	115	SER	0	-0.067	-0.040	46.766	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	116	GLU	-1	-0.798	-0.874	45.027	-0.049	-0.049	0.000	0.000	0.000	0.000
90	K	117	SER	0	-0.002	-0.036	45.543	-0.002	-0.002	0.000	0.000	0.000	0.000
91	K	118	LYS	1	0.732	0.856	46.258	0.041	0.041	0.000	0.000	0.000	0.000
92	K	119	PRO	0	-0.072	-0.036	41.066	-0.002	-0.002	0.000	0.000	0.000	0.000
93	K	120	ASP	-1	-0.848	-0.921	41.044	-0.051	-0.051	0.000	0.000	0.000	0.000
94	K	121	LEU	0	-0.067	-0.030	35.327	-0.004	-0.004	0.000	0.000	0.000	0.000
95	K	122	ILE	0	-0.034	-0.009	33.872	0.001	0.001	0.000	0.000	0.000	0.000
96	K	123	ASP	-1	-0.961	-0.971	34.762	-0.070	-0.070	0.000	0.000	0.000	0.000
97	K	124	LEU	0	-0.012	-0.017	29.169	-0.006	-0.006	0.000	0.000	0.000	0.000
98	K	125	PRO	0	-0.023	-0.015	27.672	0.003	0.003	0.000	0.000	0.000	0.000
99	K	126	GLY	0	0.000	-0.001	26.794	0.003	0.003	0.000	0.000	0.000	0.000
100	K	127	LYS	1	0.816	0.915	26.700	0.080	0.080	0.000	0.000	0.000	0.000
101	K	128	ALA	0	0.030	0.008	25.522	-0.011	-0.011	0.000	0.000	0.000	0.000
102	K	129	LEU	0	-0.062	-0.018	19.926	0.008	0.008	0.000	0.000	0.000	0.000
103	K	130	CYS	0	-0.026	-0.028	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
104	K	131	ILE	0	0.016	0.007	25.198	0.003	0.003	0.000	0.000	0.000	0.000
105	K	132	SER	0	-0.037	-0.034	27.646	-0.006	-0.006	0.000	0.000	0.000	0.000
106	K	133	ALA	0	0.013	0.004	29.632	0.003	0.003	0.000	0.000	0.000	0.000
107	K	134	GLY	0	0.013	0.013	33.034	-0.003	-0.003	0.000	0.000	0.000	0.000
108	K	135	ASP	-1	-0.881	-0.959	34.826	-0.079	-0.079	0.000	0.000	0.000	0.000
109	K	136	SER	0	-0.050	-0.027	37.443	0.006	0.006	0.000	0.000	0.000	0.000
110	K	137	HIS	0	-0.035	0.000	30.727	0.006	0.006	0.000	0.000	0.000	0.000
111	K	138	SER	0	-0.002	-0.004	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
112	K	139	ALA	0	-0.011	-0.009	27.396	-0.002	-0.002	0.000	0.000	0.000	0.000
113	K	140	CYS	0	-0.037	-0.006	26.923	0.003	0.003	0.000	0.000	0.000	0.000
114	K	141	LEU	0	-0.009	-0.002	19.116	-0.009	-0.009	0.000	0.000	0.000	0.000
115	K	142	LEU	0	0.051	0.021	23.089	0.006	0.006	0.000	0.000	0.000	0.000
116	K	143	GLU	-1	-0.855	-0.932	21.175	-0.136	-0.136	0.000	0.000	0.000	0.000
117	K	144	ASP	-1	-0.834	-0.885	19.031	-0.166	-0.166	0.000	0.000	0.000	0.000
118	K	145	GLY	0	0.000	0.000	17.498	-0.019	-0.019	0.000	0.000	0.000	0.000
119	K	146	ARG	1	0.879	0.925	18.493	0.123	0.123	0.000	0.000	0.000	0.000
120	K	147	VAL	0	-0.022	-0.011	21.112	0.001	0.001	0.000	0.000	0.000	0.000
121	K	148	PHE	0	0.036	0.019	23.613	0.007	0.007	0.000	0.000	0.000	0.000
122	K	149	ALA	0	0.005	0.000	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
123	K	150	TRP	0	-0.009	-0.010	30.021	0.001	0.001	0.000	0.000	0.000	0.000
124	K	151	GLY	0	0.029	0.034	33.806	-0.003	-0.003	0.000	0.000	0.000	0.000
125	K	152	SER	0	-0.073	-0.058	36.022	-0.001	-0.001	0.000	0.000	0.000	0.000
126	K	153	PHE	0	0.028	0.022	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
127	K	154	ARG	1	0.862	0.911	36.558	0.070	0.070	0.000	0.000	0.000	0.000
128	K	155	ASP	-1	-0.744	-0.880	39.009	-0.076	-0.076	0.000	0.000	0.000	0.000
129	K	156	SER	0	-0.077	-0.073	40.530	0.004	0.004	0.000	0.000	0.000	0.000
130	K	157	HIS	1	0.727	0.844	42.289	0.070	0.070	0.000	0.000	0.000	0.000
131	K	158	GLY	0	0.039	0.020	43.392	0.004	0.004	0.000	0.000	0.000	0.000
132	K	159	ASN	0	-0.018	-0.028	40.859	-0.007	-0.007	0.000	0.000	0.000	0.000
133	K	160	MET	0	-0.113	-0.032	35.986	0.001	0.001	0.000	0.000	0.000	0.000
134	K	161	GLY	0	0.032	0.022	37.849	0.001	0.001	0.000	0.000	0.000	0.000
135	K	162	LEU	0	-0.024	-0.009	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
136	K	163	THR	0	-0.021	-0.044	31.503	-0.006	-0.006	0.000	0.000	0.000	0.000
137	K	164	ILE	0	-0.057	-0.042	33.831	0.003	0.003	0.000	0.000	0.000	0.000
138	K	165	ASP	-1	-0.828	-0.887	35.402	-0.080	-0.080	0.000	0.000	0.000	0.000
139	K	166	GLY	0	0.027	0.036	37.413	0.005	0.005	0.000	0.000	0.000	0.000
140	K	167	ASN	0	-0.026	-0.020	37.245	-0.004	-0.004	0.000	0.000	0.000	0.000
141	K	168	LYS	1	0.818	0.914	33.974	0.084	0.084	0.000	0.000	0.000	0.000
142	K	169	ARG	1	0.897	0.932	36.807	0.060	0.060	0.000	0.000	0.000	0.000
143	K	170	THR	0	0.065	0.043	36.330	0.002	0.002	0.000	0.000	0.000	0.000
144	K	171	PRO	0	-0.004	-0.005	31.316	-0.003	-0.003	0.000	0.000	0.000	0.000
145	K	172	ILE	0	-0.038	-0.013	30.698	0.004	0.004	0.000	0.000	0.000	0.000
146	K	173	ASP	-1	-0.849	-0.942	24.004	-0.163	-0.163	0.000	0.000	0.000	0.000
147	K	174	LEU	0	-0.017	-0.007	25.786	0.004	0.004	0.000	0.000	0.000	0.000
148	K	175	MET	0	-0.072	-0.046	19.846	0.001	0.001	0.000	0.000	0.000	0.000
149	K	176	GLU	-1	-0.878	-0.928	21.212	-0.130	-0.130	0.000	0.000	0.000	0.000
150	K	177	GLY	0	-0.024	-0.009	20.259	0.001	0.001	0.000	0.000	0.000	0.000
151	K	178	THR	0	-0.116	-0.060	16.161	-0.025	-0.025	0.000	0.000	0.000	0.000
152	K	179	VAL	0	0.014	0.026	14.024	0.013	0.013	0.000	0.000	0.000	0.000
153	K	180	CYS	0	-0.087	-0.055	15.116	-0.048	-0.048	0.000	0.000	0.000	0.000
154	K	181	CYS	0	-0.033	-0.020	14.569	-0.007	-0.007	0.000	0.000	0.000	0.000
155	K	182	SER	0	0.026	-0.006	16.693	0.020	0.020	0.000	0.000	0.000	0.000
156	K	183	ILE	0	-0.006	0.013	19.778	-0.006	-0.006	0.000	0.000	0.000	0.000
157	K	184	ALA	0	0.013	0.005	23.236	0.005	0.005	0.000	0.000	0.000	0.000
158	K	185	SER	0	0.034	0.029	26.035	-0.006	-0.006	0.000	0.000	0.000	0.000
159	K	186	GLY	0	0.019	0.017	29.556	0.001	0.001	0.000	0.000	0.000	0.000
160	K	187	ALA	0	-0.007	-0.008	32.245	0.002	0.002	0.000	0.000	0.000	0.000
161	K	188	ASP	-1	-0.788	-0.889	35.013	-0.085	-0.085	0.000	0.000	0.000	0.000
162	K	189	HIS	0	-0.078	-0.036	28.850	0.007	0.007	0.000	0.000	0.000	0.000
163	K	190	LEU	0	0.003	0.008	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
164	K	191	VAL	0	-0.034	-0.026	22.874	-0.007	-0.007	0.000	0.000	0.000	0.000
165	K	192	ILE	0	0.024	0.005	19.911	-0.003	-0.003	0.000	0.000	0.000	0.000
166	K	193	LEU	0	-0.005	0.012	15.653	-0.010	-0.010	0.000	0.000	0.000	0.000
167	K	194	THR	0	0.043	0.008	14.489	-0.017	-0.017	0.000	0.000	0.000	0.000
168	K	195	THR	0	0.048	0.020	10.536	-0.026	-0.026	0.000	0.000	0.000	0.000
169	K	196	ALA	0	0.024	0.015	9.531	-0.147	-0.147	0.000	0.000	0.000	0.000
170	K	197	GLY	0	0.030	0.006	10.622	-0.106	-0.106	0.000	0.000	0.000	0.000
171	K	198	LYS	1	0.876	0.956	12.882	0.481	0.481	0.000	0.000	0.000	0.000
172	K	199	VAL	0	0.081	0.044	15.701	0.008	0.008	0.000	0.000	0.000	0.000
173	K	200	PHE	0	-0.023	-0.007	17.593	0.014	0.014	0.000	0.000	0.000	0.000
174	K	201	THR	0	0.009	0.015	22.017	0.004	0.004	0.000	0.000	0.000	0.000
175	K	202	VAL	0	-0.023	-0.007	25.712	0.003	0.003	0.000	0.000	0.000	0.000
176	K	203	GLY	0	0.081	0.058	28.874	-0.001	-0.001	0.000	0.000	0.000	0.000
177	K	204	CYS	0	0.017	0.007	32.557	0.002	0.002	0.000	0.000	0.000	0.000
178	K	205	ALA	0	0.004	-0.017	33.378	-0.008	-0.008	0.000	0.000	0.000	0.000
179	K	206	GLU	-1	-0.816	-0.883	34.503	-0.076	-0.076	0.000	0.000	0.000	0.000
180	K	207	GLN	0	0.030	0.025	35.933	0.000	0.000	0.000	0.000	0.000	0.000
181	K	208	GLY	0	0.013	0.003	33.163	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	209	GLN	0	0.052	0.014	30.934	-0.009	-0.009	0.000	0.000	0.000	0.000
183	K	210	LEU	0	-0.035	-0.004	28.630	-0.012	-0.012	0.000	0.000	0.000	0.000
184	K	211	GLY	0	0.026	0.019	27.298	-0.013	-0.013	0.000	0.000	0.000	0.000
185	K	212	ARG	1	0.789	0.866	25.655	0.143	0.143	0.000	0.000	0.000	0.000
186	K	213	LEU	0	-0.021	-0.008	28.278	0.005	0.005	0.000	0.000	0.000	0.000
187	K	214	SER	0	-0.001	-0.002	31.883	0.001	0.001	0.000	0.000	0.000	0.000
188	K	215	GLU	-1	-0.836	-0.929	34.791	-0.075	-0.075	0.000	0.000	0.000	0.000
189	K	216	ARG	1	0.926	0.962	37.900	0.070	0.070	0.000	0.000	0.000	0.000
190	K	217	SER	0	-0.051	-0.041	35.342	0.004	0.004	0.000	0.000	0.000	0.000
191	K	218	ILE	0	-0.008	0.013	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
192	K	219	SER	0	0.017	-0.007	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
193	K	220	GLY	0	0.003	0.007	38.044	0.002	0.002	0.000	0.000	0.000	0.000
194	K	221	GLU	-1	-0.850	-0.885	38.931	-0.061	-0.061	0.000	0.000	0.000	0.000
195	K	222	GLY	0	0.020	0.014	39.684	0.002	0.002	0.000	0.000	0.000	0.000
196	K	223	ARG	1	0.948	0.948	38.940	0.063	0.063	0.000	0.000	0.000	0.000
197	K	224	ARG	1	0.780	0.853	31.960	0.095	0.095	0.000	0.000	0.000	0.000
198	K	225	GLY	0	0.015	0.025	37.435	-0.002	-0.002	0.000	0.000	0.000	0.000
199	K	226	LYS	1	0.958	0.961	36.762	0.071	0.071	0.000	0.000	0.000	0.000
200	K	227	ARG	1	0.961	0.985	33.410	0.073	0.073	0.000	0.000	0.000	0.000
201	K	228	ASP	-1	-0.758	-0.843	31.226	-0.109	-0.109	0.000	0.000	0.000	0.000
202	K	229	LEU	0	0.012	0.023	30.594	-0.009	-0.009	0.000	0.000	0.000	0.000
203	K	230	LEU	0	0.036	0.019	31.390	-0.007	-0.007	0.000	0.000	0.000	0.000
204	K	231	ARG	1	0.847	0.925	27.077	0.129	0.129	0.000	0.000	0.000	0.000
205	K	232	PRO	0	0.046	0.032	24.459	-0.004	-0.004	0.000	0.000	0.000	0.000
206	K	233	THR	0	-0.077	-0.035	24.256	-0.002	-0.002	0.000	0.000	0.000	0.000
207	K	234	GLN	0	-0.010	-0.013	17.464	-0.036	-0.036	0.000	0.000	0.000	0.000
208	K	235	LEU	0	-0.010	-0.023	21.624	0.017	0.017	0.000	0.000	0.000	0.000
209	K	236	ILE	0	-0.052	-0.026	20.009	-0.029	-0.029	0.000	0.000	0.000	0.000
210	K	237	ILE	0	0.039	0.024	19.841	0.026	0.026	0.000	0.000	0.000	0.000
211	K	238	THR	0	-0.022	-0.027	19.328	-0.028	-0.028	0.000	0.000	0.000	0.000
212	K	239	ARG	1	0.901	0.944	17.245	0.183	0.183	0.000	0.000	0.000	0.000
213	K	240	ALA	0	0.041	0.041	16.674	0.019	0.019	0.000	0.000	0.000	0.000
214	K	241	LYS	1	0.859	0.939	10.883	0.521	0.521	0.000	0.000	0.000	0.000
215	K	242	PRO	0	0.026	0.030	9.540	0.078	0.078	0.000	0.000	0.000	0.000
216	K	243	PHE	0	0.003	0.006	12.649	-0.019	-0.019	0.000	0.000	0.000	0.000
217	K	244	GLU	-1	-0.779	-0.889	12.635	-0.562	-0.562	0.000	0.000	0.000	0.000
218	K	245	ALA	0	-0.029	-0.006	14.375	0.027	0.027	0.000	0.000	0.000	0.000
219	K	246	ILE	0	-0.012	-0.010	18.030	0.001	0.001	0.000	0.000	0.000	0.000
220	K	247	TRP	0	0.031	0.005	20.452	0.003	0.003	0.000	0.000	0.000	0.000
221	K	248	ALA	0	-0.001	0.004	25.057	-0.004	-0.004	0.000	0.000	0.000	0.000
222	K	249	THR	0	0.024	0.032	28.365	0.005	0.005	0.000	0.000	0.000	0.000
223	K	250	ASN	0	0.064	0.025	31.957	0.001	0.001	0.000	0.000	0.000	0.000
224	K	251	TYR	0	0.046	0.023	34.354	0.000	0.000	0.000	0.000	0.000	0.000
225	K	252	CYS	0	-0.040	-0.005	30.665	0.002	0.002	0.000	0.000	0.000	0.000
226	K	253	THR	0	0.008	0.001	25.017	-0.002	-0.002	0.000	0.000	0.000	0.000
227	K	254	PHE	0	-0.021	-0.022	24.633	0.001	0.001	0.000	0.000	0.000	0.000
228	K	255	MET	0	-0.022	-0.006	19.714	-0.016	-0.016	0.000	0.000	0.000	0.000
229	K	256	ARG	1	0.884	0.953	16.523	0.335	0.335	0.000	0.000	0.000	0.000
230	K	257	GLU	-1	-0.799	-0.888	15.208	-0.383	-0.383	0.000	0.000	0.000	0.000
231	K	258	SER	0	0.045	0.001	10.397	-0.012	-0.012	0.000	0.000	0.000	0.000
232	K	259	GLN	0	-0.008	-0.008	9.124	0.019	0.019	0.000	0.000	0.000	0.000
233	K	260	THR	0	-0.037	-0.027	12.173	0.082	0.082	0.000	0.000	0.000	0.000
234	K	261	GLN	0	-0.026	-0.025	13.544	0.078	0.078	0.000	0.000	0.000	0.000
235	K	262	VAL	0	-0.043	-0.012	17.104	0.030	0.030	0.000	0.000	0.000	0.000
236	K	263	ILE	0	0.027	0.014	19.492	-0.030	-0.030	0.000	0.000	0.000	0.000
237	K	264	TRP	0	-0.067	-0.039	19.211	0.034	0.034	0.000	0.000	0.000	0.000
238	K	265	ALA	0	0.043	0.025	23.320	-0.006	-0.006	0.000	0.000	0.000	0.000
239	K	266	THR	0	-0.005	-0.017	26.669	0.004	0.004	0.000	0.000	0.000	0.000
240	K	267	GLY	0	0.029	0.025	28.972	-0.003	-0.003	0.000	0.000	0.000	0.000
241	K	268	LEU	0	0.043	0.010	32.331	0.004	0.004	0.000	0.000	0.000	0.000
242	K	269	ASN	0	-0.006	-0.027	34.579	-0.005	-0.005	0.000	0.000	0.000	0.000
243	K	270	ASN	0	0.061	0.044	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
244	K	271	PHE	0	-0.046	-0.026	38.967	0.005	0.005	0.000	0.000	0.000	0.000
245	K	272	LYS	1	0.910	0.973	36.280	0.074	0.074	0.000	0.000	0.000	0.000
246	K	273	GLN	0	0.066	0.037	34.646	-0.002	-0.002	0.000	0.000	0.000	0.000
247	K	274	LEU	0	-0.006	0.000	30.202	-0.008	-0.008	0.000	0.000	0.000	0.000
248	K	275	ALA	0	-0.061	-0.021	30.519	-0.007	-0.007	0.000	0.000	0.000	0.000
249	K	276	HIS	0	0.009	-0.006	30.249	0.001	0.001	0.000	0.000	0.000	0.000
250	K	277	GLU	-1	-0.766	-0.860	32.397	-0.069	-0.069	0.000	0.000	0.000	0.000
251	K	278	THR	0	-0.037	-0.011	33.275	-0.007	-0.007	0.000	0.000	0.000	0.000
252	K	279	LYS	1	0.820	0.879	35.277	0.072	0.072	0.000	0.000	0.000	0.000
253	K	280	GLY	0	0.005	0.005	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
254	K	281	LYS	1	0.908	0.967	33.464	0.096	0.096	0.000	0.000	0.000	0.000
255	K	282	GLU	-1	-0.816	-0.916	39.036	-0.068	-0.068	0.000	0.000	0.000	0.000
256	K	283	PHE	0	-0.015	-0.017	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
257	K	284	ALA	0	-0.055	-0.023	30.999	0.002	0.002	0.000	0.000	0.000	0.000
258	K	285	LEU	0	0.016	0.009	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
259	K	286	THR	0	-0.030	-0.007	27.571	-0.003	-0.003	0.000	0.000	0.000	0.000
260	K	287	PRO	0	-0.006	0.000	23.905	0.007	0.007	0.000	0.000	0.000	0.000
261	K	288	ILE	0	-0.033	-0.004	26.252	0.003	0.003	0.000	0.000	0.000	0.000
262	K	289	LYS	1	0.850	0.926	19.523	0.218	0.218	0.000	0.000	0.000	0.000
263	K	290	THR	0	0.009	0.003	24.889	0.015	0.015	0.000	0.000	0.000	0.000
264	K	291	GLU	-1	-0.904	-0.953	25.079	-0.104	-0.104	0.000	0.000	0.000	0.000
265	K	292	LEU	0	0.009	0.015	25.372	0.007	0.007	0.000	0.000	0.000	0.000
266	K	293	LYS	1	0.889	0.932	22.013	0.142	0.142	0.000	0.000	0.000	0.000
267	K	294	ASP	-1	-0.879	-0.934	22.137	-0.128	-0.128	0.000	0.000	0.000	0.000
268	K	295	ILE	0	-0.004	0.000	22.573	0.012	0.012	0.000	0.000	0.000	0.000
269	K	296	ARG	1	0.814	0.898	22.443	0.095	0.095	0.000	0.000	0.000	0.000
270	K	297	HIS	0	-0.018	-0.026	24.094	-0.019	-0.019	0.000	0.000	0.000	0.000
271	K	298	ILE	0	-0.017	0.006	25.236	0.008	0.008	0.000	0.000	0.000	0.000
272	K	299	ALA	0	0.026	0.019	28.173	-0.005	-0.005	0.000	0.000	0.000	0.000
273	K	300	GLY	0	0.049	-0.015	31.395	0.001	0.001	0.000	0.000	0.000	0.000
274	K	301	GLY	0	0.009	0.046	34.342	-0.002	-0.002	0.000	0.000	0.000	0.000
275	K	302	GLN	0	-0.026	-0.025	36.760	-0.005	-0.005	0.000	0.000	0.000	0.000
276	K	303	HIS	0	-0.045	-0.038	38.670	0.000	0.000	0.000	0.000	0.000	0.000
277	K	304	HIS	0	-0.018	-0.007	38.038	0.003	0.003	0.000	0.000	0.000	0.000
278	K	305	THR	0	-0.036	-0.032	31.445	-0.003	-0.003	0.000	0.000	0.000	0.000
279	K	306	VAL	0	-0.014	-0.008	33.615	0.004	0.004	0.000	0.000	0.000	0.000
280	K	307	ILE	0	0.000	-0.013	28.464	-0.009	-0.009	0.000	0.000	0.000	0.000
281	K	308	LEU	0	-0.017	0.011	28.845	0.009	0.009	0.000	0.000	0.000	0.000
282	K	309	THR	0	0.048	-0.003	26.626	-0.012	-0.012	0.000	0.000	0.000	0.000
283	K	310	THR	0	0.024	-0.009	22.124	0.001	0.001	0.000	0.000	0.000	0.000
284	K	311	ASP	-1	-0.899	-0.909	25.569	-0.076	-0.076	0.000	0.000	0.000	0.000
285	K	312	LEU	0	-0.052	-0.032	27.864	0.010	0.010	0.000	0.000	0.000	0.000
286	K	313	LYS	1	0.880	0.943	30.469	0.071	0.071	0.000	0.000	0.000	0.000
287	K	314	CYS	0	0.046	0.026	31.614	-0.008	-0.008	0.000	0.000	0.000	0.000
288	K	315	SER	0	-0.012	-0.003	32.689	0.008	0.008	0.000	0.000	0.000	0.000
289	K	316	VAL	0	-0.019	0.000	34.186	-0.005	-0.005	0.000	0.000	0.000	0.000
290	K	317	VAL	0	-0.018	0.003	34.014	0.001	0.001	0.000	0.000	0.000	0.000
291	K	318	GLY	0	0.063	0.030	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
292	K	319	ARG	1	0.784	0.875	39.359	0.060	0.060	0.000	0.000	0.000	0.000
293	K	320	PRO	0	0.035	0.006	43.125	-0.002	-0.002	0.000	0.000	0.000	0.000
294	K	321	GLU	-1	-0.823	-0.885	45.325	-0.052	-0.052	0.000	0.000	0.000	0.000
295	K	322	TYR	0	0.011	-0.007	46.600	-0.003	-0.003	0.000	0.000	0.000	0.000
296	K	323	GLY	0	0.083	0.050	46.576	0.000	0.000	0.000	0.000	0.000	0.000
297	K	324	ARG	1	0.922	0.963	41.820	0.060	0.060	0.000	0.000	0.000	0.000
298	K	325	LEU	0	-0.047	-0.019	39.718	-0.003	-0.003	0.000	0.000	0.000	0.000
299	K	326	GLY	0	0.002	0.002	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
300	K	327	LEU	0	-0.041	-0.040	40.295	0.001	0.001	0.000	0.000	0.000	0.000
301	K	328	GLY	0	0.018	0.015	44.294	0.002	0.002	0.000	0.000	0.000	0.000
302	K	329	ASP	-1	-0.870	-0.932	48.027	-0.038	-0.038	0.000	0.000	0.000	0.000
303	K	330	VAL	0	-0.028	-0.008	44.887	0.001	0.001	0.000	0.000	0.000	0.000
304	K	331	LYS	1	0.866	0.909	48.179	0.036	0.036	0.000	0.000	0.000	0.000
305	K	332	ASP	-1	-0.916	-0.942	45.907	-0.044	-0.044	0.000	0.000	0.000	0.000
306	K	333	VAL	0	-0.028	-0.038	41.267	-0.002	-0.002	0.000	0.000	0.000	0.000
307	K	334	VAL	0	-0.005	0.021	38.301	0.000	0.000	0.000	0.000	0.000	0.000
308	K	335	GLU	-1	-0.877	-0.952	37.124	-0.074	-0.074	0.000	0.000	0.000	0.000
309	K	336	LYS	1	0.828	0.902	31.969	0.083	0.083	0.000	0.000	0.000	0.000
310	K	337	PRO	0	0.006	-0.019	31.348	0.004	0.004	0.000	0.000	0.000	0.000
311	K	338	THR	0	0.005	0.030	34.444	0.003	0.003	0.000	0.000	0.000	0.000
312	K	339	ILE	0	-0.006	-0.004	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
313	K	340	VAL	0	0.014	-0.014	36.875	0.004	0.004	0.000	0.000	0.000	0.000
314	K	341	LYS	1	0.936	0.962	39.277	0.042	0.042	0.000	0.000	0.000	0.000
315	K	342	LYS	1	0.829	0.907	41.525	0.042	0.042	0.000	0.000	0.000	0.000
316	K	343	LEU	0	-0.024	0.003	37.813	0.001	0.001	0.000	0.000	0.000	0.000
317	K	344	THR	0	-0.023	-0.013	39.609	0.000	0.000	0.000	0.000	0.000	0.000
318	K	345	GLU	-1	-0.785	-0.855	38.628	-0.043	-0.043	0.000	0.000	0.000	0.000
319	K	346	LYS	1	0.915	0.958	31.820	0.045	0.045	0.000	0.000	0.000	0.000
320	K	347	ILE	0	0.026	0.019	32.964	0.001	0.001	0.000	0.000	0.000	0.000
321	K	348	VAL	0	-0.011	-0.013	30.253	-0.006	-0.006	0.000	0.000	0.000	0.000
322	K	349	SER	0	0.013	0.001	29.739	-0.012	-0.012	0.000	0.000	0.000	0.000
323	K	350	VAL	0	0.021	0.015	30.869	0.007	0.007	0.000	0.000	0.000	0.000
324	K	351	GLY	0	0.038	0.029	32.385	-0.007	-0.007	0.000	0.000	0.000	0.000
325	K	352	CYS	0	-0.108	-0.045	34.728	0.003	0.003	0.000	0.000	0.000	0.000
326	K	353	GLY	0	0.112	0.055	36.905	-0.002	-0.002	0.000	0.000	0.000	0.000
327	K	354	GLU	-1	-0.847	-0.914	39.426	-0.069	-0.069	0.000	0.000	0.000	0.000
328	K	355	VAL	0	-0.050	-0.040	41.032	-0.001	-0.001	0.000	0.000	0.000	0.000
329	K	356	CYS	0	-0.012	0.017	41.281	0.002	0.002	0.000	0.000	0.000	0.000
330	K	357	SER	0	0.007	0.003	38.388	-0.007	-0.007	0.000	0.000	0.000	0.000
331	K	358	TYR	0	0.005	-0.024	37.495	0.004	0.004	0.000	0.000	0.000	0.000
332	K	359	ALA	0	-0.003	-0.007	35.966	-0.005	-0.005	0.000	0.000	0.000	0.000
333	K	360	VAL	0	-0.011	0.010	34.623	0.005	0.005	0.000	0.000	0.000	0.000
334	K	361	THR	0	-0.015	-0.043	34.746	-0.004	-0.004	0.000	0.000	0.000	0.000
335	K	362	ILE	0	-0.018	-0.021	31.726	-0.001	-0.001	0.000	0.000	0.000	0.000
336	K	363	ASP	-1	-0.868	-0.924	34.832	-0.044	-0.044	0.000	0.000	0.000	0.000
337	K	364	GLY	0	0.000	0.006	37.618	0.003	0.003	0.000	0.000	0.000	0.000
338	K	365	LYS	1	0.881	0.946	38.802	0.039	0.039	0.000	0.000	0.000	0.000
339	K	366	LEU	0	0.019	0.003	39.261	-0.004	-0.004	0.000	0.000	0.000	0.000
340	K	367	TYR	0	-0.059	-0.056	40.229	0.004	0.004	0.000	0.000	0.000	0.000
341	K	368	SER	0	-0.012	-0.012	40.743	-0.004	-0.004	0.000	0.000	0.000	0.000
342	K	369	TRP	0	-0.011	-0.003	37.974	0.002	0.002	0.000	0.000	0.000	0.000
343	K	370	GLY	0	0.022	0.010	43.439	-0.004	-0.004	0.000	0.000	0.000	0.000
344	K	371	SER	0	0.005	-0.001	45.417	0.003	0.003	0.000	0.000	0.000	0.000
345	K	372	GLY	0	0.008	-0.003	47.037	-0.002	-0.002	0.000	0.000	0.000	0.000
346	K	373	VAL	0	-0.022	0.016	49.537	0.001	0.001	0.000	0.000	0.000	0.000
347	K	374	ASN	0	-0.008	0.000	47.420	0.003	0.003	0.000	0.000	0.000	0.000
348	K	375	ASN	0	0.019	0.000	49.394	0.000	0.000	0.000	0.000	0.000	0.000
349	K	376	GLN	0	-0.004	-0.012	43.434	0.001	0.001	0.000	0.000	0.000	0.000
350	K	377	LEU	0	0.019	0.031	44.803	-0.002	-0.002	0.000	0.000	0.000	0.000
351	K	378	GLY	0	-0.005	0.005	46.056	0.000	0.000	0.000	0.000	0.000	0.000
352	K	379	VAL	0	-0.065	-0.046	47.580	0.002	0.002	0.000	0.000	0.000	0.000
353	K	380	GLY	0	0.058	0.044	49.897	-0.001	-0.001	0.000	0.000	0.000	0.000
354	K	381	ASP	-1	-0.924	-0.968	52.971	-0.033	-0.033	0.000	0.000	0.000	0.000
355	K	382	GLY	0	0.050	0.030	52.724	0.001	0.001	0.000	0.000	0.000	0.000
356	K	383	ASP	-1	-0.911	-0.952	53.293	-0.036	-0.036	0.000	0.000	0.000	0.000
357	K	384	ASP	-1	-0.859	-0.943	49.914	-0.046	-0.046	0.000	0.000	0.000	0.000
358	K	385	GLU	-1	-0.907	-0.938	47.512	-0.039	-0.039	0.000	0.000	0.000	0.000
359	K	386	LEU	0	-0.021	-0.021	47.130	-0.003	-0.003	0.000	0.000	0.000	0.000
360	K	387	GLU	-1	-0.879	-0.929	45.391	-0.041	-0.041	0.000	0.000	0.000	0.000
361	K	388	PRO	0	-0.031	-0.008	41.776	0.001	0.001	0.000	0.000	0.000	0.000
362	K	389	ILE	0	0.024	0.025	44.227	0.003	0.003	0.000	0.000	0.000	0.000
363	K	390	VAL	0	-0.031	-0.013	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
364	K	391	VAL	0	0.051	0.028	44.721	0.002	0.002	0.000	0.000	0.000	0.000
365	K	392	VAL	0	-0.042	-0.003	46.113	0.000	0.000	0.000	0.000	0.000	0.000
366	K	393	SER	0	0.048	0.023	48.213	0.002	0.002	0.000	0.000	0.000	0.000
367	K	394	LYS	1	0.925	0.937	49.883	0.034	0.034	0.000	0.000	0.000	0.000
368	K	395	ASN	0	-0.038	-0.033	46.671	0.002	0.002	0.000	0.000	0.000	0.000
369	K	396	THR	0	0.020	0.002	44.265	-0.001	-0.001	0.000	0.000	0.000	0.000
370	K	397	GLN	0	0.024	0.024	45.326	0.000	0.000	0.000	0.000	0.000	0.000
371	K	398	GLY	0	-0.020	-0.006	46.406	0.001	0.001	0.000	0.000	0.000	0.000
372	K	399	LYS	1	0.815	0.911	42.899	0.039	0.039	0.000	0.000	0.000	0.000
373	K	400	HIS	0	-0.042	-0.008	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
374	K	401	MET	0	-0.004	0.008	37.918	-0.002	-0.002	0.000	0.000	0.000	0.000
375	K	402	LEU	0	-0.044	-0.022	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
376	K	403	LEU	0	-0.073	-0.032	30.787	-0.006	-0.006	0.000	0.000	0.000	0.000
377	K	404	ALA	0	0.037	0.004	34.512	0.006	0.006	0.000	0.000	0.000	0.000
378	K	405	SER	0	0.020	0.015	34.611	-0.008	-0.008	0.000	0.000	0.000	0.000
379	K	406	GLY	0	0.004	0.005	36.411	0.005	0.005	0.000	0.000	0.000	0.000
380	K	407	GLY	0	0.049	0.028	38.047	-0.005	-0.005	0.000	0.000	0.000	0.000
381	K	408	GLY	0	0.007	-0.004	40.319	0.001	0.001	0.000	0.000	0.000	0.000
382	K	409	GLN	0	-0.024	-0.003	43.266	0.003	0.003	0.000	0.000	0.000	0.000
383	K	410	HIS	0	-0.008	-0.002	40.375	0.005	0.005	0.000	0.000	0.000	0.000
384	K	411	ALA	0	-0.014	-0.003	41.255	-0.003	-0.003	0.000	0.000	0.000	0.000
385	K	412	ILE	0	-0.005	0.004	37.302	0.003	0.003	0.000	0.000	0.000	0.000
386	K	413	PHE	0	-0.004	-0.036	38.047	-0.003	-0.003	0.000	0.000	0.000	0.000
387	K	414	LEU	0	-0.007	0.022	33.679	0.001	0.001	0.000	0.000	0.000	0.000
388	K	415	VAL	0	0.017	-0.013	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
389	K	416	LYS	1	0.952	0.988	35.337	0.049	0.049	0.000	0.000	0.000	0.000
390	K	417	ALA	0	-0.031	-0.007	37.838	0.003	0.003	0.000	0.000	0.000	0.000
391	K	418	ASP	-1	-0.891	-0.944	39.390	-0.037	-0.037	0.000	0.000	0.000	0.000

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