FMO DATABASE

FMODB ID: YNY42

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	OptH
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	-6480713.974743
FMO2-HF: Nuclear repulsion	6332782.839789
FMO2-HF: Total energy	-147931.134954
FMO2-MP2: Total energy	-148358.452343

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.
-2.924	-0.398	0.038	-1.179	-1.385	0.007

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 : 0.046 / q_NPA : 0.017

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	-0.025	-0.025	3.400	-2.979	-0.453	0.038	-1.179	-1.385	0.007
4	K	31	HIS	0	0.021	0.005	5.223	0.436	0.436	0.000	0.000	0.000	0.000
5	K	32	LEU	0	-0.069	-0.019	6.800	-0.026	-0.026	0.000	0.000	0.000	0.000
6	K	33	GLU	-1	-0.915	-0.964	8.949	-0.569	-0.569	0.000	0.000	0.000	0.000
7	K	34	LEU	0	0.003	-0.002	11.781	0.021	0.021	0.000	0.000	0.000	0.000
8	K	35	PRO	0	-0.030	0.011	15.274	0.016	0.016	0.000	0.000	0.000	0.000
9	K	36	LYS	1	0.924	0.948	17.308	0.195	0.195	0.000	0.000	0.000	0.000
10	K	37	ARG	1	0.894	0.955	20.476	0.122	0.122	0.000	0.000	0.000	0.000
11	K	38	ARG	1	0.933	0.980	24.119	0.134	0.134	0.000	0.000	0.000	0.000
12	K	39	THR	0	-0.017	-0.022	25.711	0.006	0.006	0.000	0.000	0.000	0.000
13	K	40	VAL	0	-0.044	-0.027	28.461	0.008	0.008	0.000	0.000	0.000	0.000
14	K	41	LEU	0	0.062	0.031	31.507	-0.003	-0.003	0.000	0.000	0.000	0.000
15	K	42	GLY	0	0.025	0.001	34.486	0.003	0.003	0.000	0.000	0.000	0.000
16	K	43	ASN	0	-0.016	-0.005	37.011	-0.001	-0.001	0.000	0.000	0.000	0.000
17	K	44	VAL	0	0.068	0.030	37.857	-0.001	-0.001	0.000	0.000	0.000	0.000
18	K	45	LEU	0	-0.074	-0.031	40.153	0.005	0.005	0.000	0.000	0.000	0.000
19	K	46	VAL	0	0.033	0.023	41.617	-0.004	-0.004	0.000	0.000	0.000	0.000
20	K	47	CYS	0	-0.095	-0.061	44.075	0.003	0.003	0.000	0.000	0.000	0.000
21	K	48	GLY	0	0.058	0.046	45.802	-0.003	-0.003	0.000	0.000	0.000	0.000
22	K	49	ASN	0	0.067	0.020	48.303	0.003	0.003	0.000	0.000	0.000	0.000
23	K	50	GLY	0	-0.036	-0.055	47.758	-0.003	-0.003	0.000	0.000	0.000	0.000
24	K	51	ASP	-1	-0.919	-0.947	49.128	-0.047	-0.047	0.000	0.000	0.000	0.000
25	K	52	VAL	0	-0.032	-0.015	45.965	0.001	0.001	0.000	0.000	0.000	0.000
26	K	53	GLY	0	0.092	0.051	46.958	-0.002	-0.002	0.000	0.000	0.000	0.000
27	K	54	GLN	0	0.028	-0.002	43.263	0.000	0.000	0.000	0.000	0.000	0.000
28	K	55	LEU	0	-0.036	-0.021	43.758	-0.002	-0.002	0.000	0.000	0.000	0.000
29	K	56	GLY	0	-0.009	-0.001	44.701	0.000	0.000	0.000	0.000	0.000	0.000
30	K	57	LEU	0	-0.068	-0.044	45.627	0.002	0.002	0.000	0.000	0.000	0.000
31	K	58	GLY	0	0.000	-0.006	48.802	0.002	0.002	0.000	0.000	0.000	0.000
32	K	59	GLU	-1	-0.914	-0.965	50.759	-0.042	-0.042	0.000	0.000	0.000	0.000
33	K	60	ASP	-1	-0.901	-0.937	52.860	-0.036	-0.036	0.000	0.000	0.000	0.000
34	K	61	ILE	0	-0.154	-0.083	51.991	0.001	0.001	0.000	0.000	0.000	0.000
35	K	62	LEU	0	0.071	0.041	51.984	-0.002	-0.002	0.000	0.000	0.000	0.000
36	K	63	GLU	-1	-0.877	-0.942	51.694	-0.043	-0.043	0.000	0.000	0.000	0.000
37	K	64	ARG	1	0.809	0.933	49.452	0.043	0.043	0.000	0.000	0.000	0.000
38	K	65	LYS	1	0.976	0.977	50.795	0.036	0.036	0.000	0.000	0.000	0.000
39	K	66	ARG	1	0.831	0.901	49.795	0.040	0.040	0.000	0.000	0.000	0.000
40	K	67	LEU	0	0.019	0.019	43.232	0.000	0.000	0.000	0.000	0.000	0.000
41	K	68	SER	0	-0.068	-0.033	46.723	0.004	0.004	0.000	0.000	0.000	0.000
42	K	69	PRO	0	-0.009	-0.018	45.055	-0.003	-0.003	0.000	0.000	0.000	0.000
43	K	70	VAL	0	0.032	0.034	42.732	0.002	0.002	0.000	0.000	0.000	0.000
44	K	71	ALA	0	-0.037	-0.019	43.939	0.000	0.000	0.000	0.000	0.000	0.000
45	K	72	GLY	0	0.051	0.015	44.060	0.000	0.000	0.000	0.000	0.000	0.000
46	K	73	ILE	0	-0.031	-0.010	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	74	PRO	0	-0.026	0.012	37.628	0.002	0.002	0.000	0.000	0.000	0.000
48	K	75	ASP	-1	-0.912	-0.967	34.907	-0.063	-0.063	0.000	0.000	0.000	0.000
49	K	76	ALA	0	0.044	0.026	34.259	-0.006	-0.006	0.000	0.000	0.000	0.000
50	K	77	VAL	0	-0.057	-0.047	29.321	0.002	0.002	0.000	0.000	0.000	0.000
51	K	78	ASP	-1	-0.922	-0.988	27.831	-0.136	-0.136	0.000	0.000	0.000	0.000
52	K	79	ILE	0	-0.042	-0.005	31.138	0.005	0.005	0.000	0.000	0.000	0.000
53	K	80	SER	0	0.023	-0.001	31.346	-0.010	-0.010	0.000	0.000	0.000	0.000
54	K	81	ALA	0	-0.044	-0.010	33.358	0.003	0.003	0.000	0.000	0.000	0.000
55	K	82	GLY	0	0.034	0.033	35.947	-0.005	-0.005	0.000	0.000	0.000	0.000
56	K	83	GLY	0	0.031	0.005	37.131	0.004	0.004	0.000	0.000	0.000	0.000
57	K	84	MET	0	-0.009	-0.014	40.257	0.004	0.004	0.000	0.000	0.000	0.000
58	K	85	HIS	0	-0.013	0.001	35.653	0.007	0.007	0.000	0.000	0.000	0.000
59	K	86	ASN	0	-0.006	0.023	37.495	-0.006	-0.006	0.000	0.000	0.000	0.000
60	K	87	LEU	0	-0.004	0.004	32.066	0.001	0.001	0.000	0.000	0.000	0.000
61	K	88	VAL	0	-0.010	-0.012	34.282	0.000	0.000	0.000	0.000	0.000	0.000
62	K	89	LEU	0	-0.011	0.016	27.080	0.000	0.000	0.000	0.000	0.000	0.000
63	K	90	THR	0	0.073	0.029	31.756	0.001	0.001	0.000	0.000	0.000	0.000
64	K	91	LYS	1	0.914	0.957	29.285	0.070	0.070	0.000	0.000	0.000	0.000
65	K	92	SER	0	-0.074	-0.045	29.503	-0.006	-0.006	0.000	0.000	0.000	0.000
66	K	93	GLY	0	0.006	0.004	28.400	-0.004	-0.004	0.000	0.000	0.000	0.000
67	K	94	ASP	-1	-0.862	-0.920	29.284	-0.086	-0.086	0.000	0.000	0.000	0.000
68	K	95	ILE	0	0.017	-0.018	29.275	-0.004	-0.004	0.000	0.000	0.000	0.000
69	K	96	TYR	0	0.057	0.029	33.413	0.003	0.003	0.000	0.000	0.000	0.000
70	K	97	SER	0	-0.017	-0.016	36.523	-0.003	-0.003	0.000	0.000	0.000	0.000
71	K	98	PHE	0	-0.028	-0.017	38.422	0.003	0.003	0.000	0.000	0.000	0.000
72	K	99	GLY	0	0.045	0.021	41.282	-0.004	-0.004	0.000	0.000	0.000	0.000
73	K	100	CYS	0	0.050	0.028	43.451	0.002	0.002	0.000	0.000	0.000	0.000
74	K	101	ASN	0	0.007	0.004	41.415	-0.007	-0.007	0.000	0.000	0.000	0.000
75	K	102	ASP	-1	-0.837	-0.919	43.313	-0.058	-0.058	0.000	0.000	0.000	0.000
76	K	103	GLU	-1	-0.844	-0.931	40.458	-0.071	-0.071	0.000	0.000	0.000	0.000
77	K	104	GLY	0	-0.071	-0.038	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	105	ALA	0	0.038	0.017	37.124	-0.004	-0.004	0.000	0.000	0.000	0.000
79	K	106	LEU	0	-0.010	0.002	36.884	-0.005	-0.005	0.000	0.000	0.000	0.000
80	K	107	GLY	0	-0.011	0.002	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	108	ARG	1	0.830	0.888	37.122	0.064	0.064	0.000	0.000	0.000	0.000
82	K	109	ASP	-1	-0.918	-0.950	39.958	-0.053	-0.053	0.000	0.000	0.000	0.000
83	K	110	THR	0	-0.006	-0.014	43.542	0.000	0.000	0.000	0.000	0.000	0.000
84	K	111	SER	0	-0.071	-0.037	45.887	0.001	0.001	0.000	0.000	0.000	0.000
85	K	112	GLU	-1	-0.940	-0.959	49.073	-0.038	-0.038	0.000	0.000	0.000	0.000
86	K	113	ASP	-1	-0.833	-0.914	50.165	-0.042	-0.042	0.000	0.000	0.000	0.000
87	K	114	GLY	0	0.014	-0.001	50.835	0.001	0.001	0.000	0.000	0.000	0.000
88	K	115	SER	0	-0.080	-0.028	46.689	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	116	GLU	-1	-0.805	-0.906	44.914	-0.054	-0.054	0.000	0.000	0.000	0.000
90	K	117	SER	0	-0.006	-0.007	45.422	-0.002	-0.002	0.000	0.000	0.000	0.000
91	K	118	LYS	1	0.834	0.925	46.136	0.045	0.045	0.000	0.000	0.000	0.000
92	K	119	PRO	0	-0.068	-0.030	41.033	-0.002	-0.002	0.000	0.000	0.000	0.000
93	K	120	ASP	-1	-0.843	-0.918	40.935	-0.056	-0.056	0.000	0.000	0.000	0.000
94	K	121	LEU	0	-0.076	-0.035	34.989	-0.004	-0.004	0.000	0.000	0.000	0.000
95	K	122	ILE	0	-0.035	-0.007	33.709	0.001	0.001	0.000	0.000	0.000	0.000
96	K	123	ASP	-1	-0.953	-0.969	34.649	-0.077	-0.077	0.000	0.000	0.000	0.000
97	K	124	LEU	0	-0.024	-0.026	29.258	-0.007	-0.007	0.000	0.000	0.000	0.000
98	K	125	PRO	0	-0.025	-0.013	27.565	0.003	0.003	0.000	0.000	0.000	0.000
99	K	126	GLY	0	0.007	0.000	26.691	0.003	0.003	0.000	0.000	0.000	0.000
100	K	127	LYS	1	0.883	0.977	26.481	0.089	0.089	0.000	0.000	0.000	0.000
101	K	128	ALA	0	0.030	0.005	25.415	-0.012	-0.012	0.000	0.000	0.000	0.000
102	K	129	LEU	0	-0.082	-0.030	19.847	0.008	0.008	0.000	0.000	0.000	0.000
103	K	130	CYS	0	-0.016	-0.021	22.601	-0.004	-0.004	0.000	0.000	0.000	0.000
104	K	131	ILE	0	0.025	0.011	25.082	0.003	0.003	0.000	0.000	0.000	0.000
105	K	132	SER	0	-0.055	-0.015	27.558	-0.007	-0.007	0.000	0.000	0.000	0.000
106	K	133	ALA	0	0.028	-0.001	29.509	0.003	0.003	0.000	0.000	0.000	0.000
107	K	134	GLY	0	0.025	0.019	32.909	-0.003	-0.003	0.000	0.000	0.000	0.000
108	K	135	ASP	-1	-0.895	-0.964	34.700	-0.084	-0.084	0.000	0.000	0.000	0.000
109	K	136	SER	0	-0.042	-0.016	37.321	0.007	0.007	0.000	0.000	0.000	0.000
110	K	137	HIS	0	-0.038	-0.004	30.739	0.006	0.006	0.000	0.000	0.000	0.000
111	K	138	SER	0	0.011	0.005	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
112	K	139	ALA	0	0.001	-0.006	27.218	-0.003	-0.003	0.000	0.000	0.000	0.000
113	K	140	CYS	0	-0.029	-0.005	26.819	0.001	0.001	0.000	0.000	0.000	0.000
114	K	141	LEU	0	-0.018	-0.002	18.955	-0.010	-0.010	0.000	0.000	0.000	0.000
115	K	142	LEU	0	0.059	0.022	23.064	0.006	0.006	0.000	0.000	0.000	0.000
116	K	143	GLU	-1	-0.886	-0.961	21.062	-0.151	-0.151	0.000	0.000	0.000	0.000
117	K	144	ASP	-1	-0.844	-0.904	18.920	-0.185	-0.185	0.000	0.000	0.000	0.000
118	K	145	GLY	0	0.003	-0.001	17.399	-0.021	-0.021	0.000	0.000	0.000	0.000
119	K	146	ARG	1	0.905	0.954	18.375	0.134	0.134	0.000	0.000	0.000	0.000
120	K	147	VAL	0	-0.008	-0.008	20.994	0.001	0.001	0.000	0.000	0.000	0.000
121	K	148	PHE	0	0.019	0.012	23.487	0.008	0.008	0.000	0.000	0.000	0.000
122	K	149	ALA	0	0.011	0.005	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
123	K	150	TRP	0	-0.032	-0.035	29.893	0.001	0.001	0.000	0.000	0.000	0.000
124	K	151	GLY	0	0.034	0.039	33.678	-0.003	-0.003	0.000	0.000	0.000	0.000
125	K	152	SER	0	-0.088	-0.057	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
126	K	153	PHE	0	0.053	0.030	30.495	-0.001	-0.001	0.000	0.000	0.000	0.000
127	K	154	ARG	1	0.906	0.948	36.429	0.076	0.076	0.000	0.000	0.000	0.000
128	K	155	ASP	-1	-0.816	-0.933	38.856	-0.084	-0.084	0.000	0.000	0.000	0.000
129	K	156	SER	0	-0.098	-0.078	40.404	0.005	0.005	0.000	0.000	0.000	0.000
130	K	157	HIS	1	0.780	0.903	42.538	0.074	0.074	0.000	0.000	0.000	0.000
131	K	158	GLY	0	0.034	0.014	43.255	0.004	0.004	0.000	0.000	0.000	0.000
132	K	159	ASN	0	0.006	-0.010	40.638	-0.007	-0.007	0.000	0.000	0.000	0.000
133	K	160	MET	0	-0.126	-0.045	35.761	0.001	0.001	0.000	0.000	0.000	0.000
134	K	161	GLY	0	0.041	0.024	37.721	0.001	0.001	0.000	0.000	0.000	0.000
135	K	162	LEU	0	-0.028	-0.005	31.561	-0.004	-0.004	0.000	0.000	0.000	0.000
136	K	163	THR	0	0.007	-0.005	31.516	-0.006	-0.006	0.000	0.000	0.000	0.000
137	K	164	ILE	0	-0.055	-0.040	33.705	0.003	0.003	0.000	0.000	0.000	0.000
138	K	165	ASP	-1	-0.935	-0.971	35.547	-0.082	-0.082	0.000	0.000	0.000	0.000
139	K	166	GLY	0	0.012	0.023	37.299	0.005	0.005	0.000	0.000	0.000	0.000
140	K	167	ASN	0	0.003	-0.007	37.117	-0.006	-0.006	0.000	0.000	0.000	0.000
141	K	168	LYS	1	0.879	0.960	33.785	0.091	0.091	0.000	0.000	0.000	0.000
142	K	169	ARG	1	0.942	0.961	36.680	0.064	0.064	0.000	0.000	0.000	0.000
143	K	170	THR	0	0.040	0.030	36.327	0.001	0.001	0.000	0.000	0.000	0.000
144	K	171	PRO	0	0.032	0.010	31.252	-0.003	-0.003	0.000	0.000	0.000	0.000
145	K	172	ILE	0	-0.040	-0.014	30.134	0.004	0.004	0.000	0.000	0.000	0.000
146	K	173	ASP	-1	-0.862	-0.942	23.975	-0.177	-0.177	0.000	0.000	0.000	0.000
147	K	174	LEU	0	-0.003	-0.002	25.588	0.004	0.004	0.000	0.000	0.000	0.000
148	K	175	MET	0	-0.077	-0.049	19.881	0.000	0.000	0.000	0.000	0.000	0.000
149	K	176	GLU	-1	-0.872	-0.919	21.090	-0.144	-0.144	0.000	0.000	0.000	0.000
150	K	177	GLY	0	-0.042	-0.020	20.151	0.001	0.001	0.000	0.000	0.000	0.000
151	K	178	THR	0	-0.112	-0.059	15.887	-0.029	-0.029	0.000	0.000	0.000	0.000
152	K	179	VAL	0	0.028	0.033	13.909	0.015	0.015	0.000	0.000	0.000	0.000
153	K	180	CYS	0	-0.101	-0.060	14.989	-0.051	-0.051	0.000	0.000	0.000	0.000
154	K	181	CYS	0	-0.028	-0.016	14.468	-0.007	-0.007	0.000	0.000	0.000	0.000
155	K	182	SER	0	0.041	-0.002	16.570	0.017	0.017	0.000	0.000	0.000	0.000
156	K	183	ILE	0	-0.029	0.001	19.655	-0.006	-0.006	0.000	0.000	0.000	0.000
157	K	184	ALA	0	0.001	0.000	23.111	0.006	0.006	0.000	0.000	0.000	0.000
158	K	185	SER	0	0.019	0.004	25.911	-0.002	-0.002	0.000	0.000	0.000	0.000
159	K	186	GLY	0	0.011	0.013	29.431	0.001	0.001	0.000	0.000	0.000	0.000
160	K	187	ALA	0	0.014	0.002	32.121	0.001	0.001	0.000	0.000	0.000	0.000
161	K	188	ASP	-1	-0.834	-0.910	34.935	-0.092	-0.092	0.000	0.000	0.000	0.000
162	K	189	HIS	0	-0.074	-0.034	28.740	0.006	0.006	0.000	0.000	0.000	0.000
163	K	190	LEU	0	0.015	0.014	26.112	-0.002	-0.002	0.000	0.000	0.000	0.000
164	K	191	VAL	0	-0.034	-0.028	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
165	K	192	ILE	0	0.019	0.000	19.743	-0.004	-0.004	0.000	0.000	0.000	0.000
166	K	193	LEU	0	-0.003	0.010	15.492	-0.009	-0.009	0.000	0.000	0.000	0.000
167	K	194	THR	0	0.031	0.003	14.353	-0.019	-0.019	0.000	0.000	0.000	0.000
168	K	195	THR	0	0.053	0.021	10.467	-0.010	-0.010	0.000	0.000	0.000	0.000
169	K	196	ALA	0	0.015	0.011	9.405	-0.158	-0.158	0.000	0.000	0.000	0.000
170	K	197	GLY	0	0.032	0.008	10.495	-0.107	-0.107	0.000	0.000	0.000	0.000
171	K	198	LYS	1	0.878	0.954	12.762	0.512	0.512	0.000	0.000	0.000	0.000
172	K	199	VAL	0	0.088	0.047	15.580	0.008	0.008	0.000	0.000	0.000	0.000
173	K	200	PHE	0	-0.017	-0.003	17.464	0.016	0.016	0.000	0.000	0.000	0.000
174	K	201	THR	0	0.007	0.027	21.892	0.005	0.005	0.000	0.000	0.000	0.000
175	K	202	VAL	0	-0.018	-0.010	25.587	0.003	0.003	0.000	0.000	0.000	0.000
176	K	203	GLY	0	0.070	0.057	28.747	-0.001	-0.001	0.000	0.000	0.000	0.000
177	K	204	CYS	0	0.033	0.018	32.430	0.002	0.002	0.000	0.000	0.000	0.000
178	K	205	ALA	0	-0.004	-0.026	33.068	-0.008	-0.008	0.000	0.000	0.000	0.000
179	K	206	GLU	-1	-0.812	-0.885	34.382	-0.082	-0.082	0.000	0.000	0.000	0.000
180	K	207	GLN	0	0.032	0.026	35.882	0.000	0.000	0.000	0.000	0.000	0.000
181	K	208	GLY	0	0.008	0.002	33.185	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	209	GLN	0	0.060	0.020	30.964	-0.010	-0.010	0.000	0.000	0.000	0.000
183	K	210	LEU	0	-0.031	-0.007	28.498	-0.013	-0.013	0.000	0.000	0.000	0.000
184	K	211	GLY	0	0.030	0.017	27.180	-0.014	-0.014	0.000	0.000	0.000	0.000
185	K	212	ARG	1	0.797	0.870	25.463	0.155	0.155	0.000	0.000	0.000	0.000
186	K	213	LEU	0	-0.026	-0.011	28.167	0.005	0.005	0.000	0.000	0.000	0.000
187	K	214	SER	0	-0.001	-0.001	31.773	0.002	0.002	0.000	0.000	0.000	0.000
188	K	215	GLU	-1	-0.837	-0.923	34.789	-0.079	-0.079	0.000	0.000	0.000	0.000
189	K	216	ARG	1	0.939	0.959	37.919	0.077	0.077	0.000	0.000	0.000	0.000
190	K	217	SER	0	-0.060	-0.045	35.403	0.005	0.005	0.000	0.000	0.000	0.000
191	K	218	ILE	0	-0.013	0.010	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
192	K	219	SER	0	0.053	0.035	36.551	-0.002	-0.002	0.000	0.000	0.000	0.000
193	K	220	GLY	0	-0.001	0.007	37.926	0.002	0.002	0.000	0.000	0.000	0.000
194	K	221	GLU	-1	-0.917	-0.961	38.812	-0.064	-0.064	0.000	0.000	0.000	0.000
195	K	222	GLY	0	0.024	0.017	39.593	0.003	0.003	0.000	0.000	0.000	0.000
196	K	223	ARG	1	0.950	0.949	38.348	0.069	0.069	0.000	0.000	0.000	0.000
197	K	224	ARG	1	0.872	0.941	32.599	0.101	0.101	0.000	0.000	0.000	0.000
198	K	225	GLY	0	0.011	0.021	37.319	-0.003	-0.003	0.000	0.000	0.000	0.000
199	K	226	LYS	1	1.042	1.011	36.651	0.074	0.074	0.000	0.000	0.000	0.000
200	K	227	ARG	1	0.947	0.976	33.320	0.078	0.078	0.000	0.000	0.000	0.000
201	K	228	ASP	-1	-0.853	-0.942	31.099	-0.120	-0.120	0.000	0.000	0.000	0.000
202	K	229	LEU	0	-0.007	0.004	30.473	-0.010	-0.010	0.000	0.000	0.000	0.000
203	K	230	LEU	0	0.035	0.022	31.265	-0.007	-0.007	0.000	0.000	0.000	0.000
204	K	231	ARG	1	0.868	0.952	26.851	0.140	0.140	0.000	0.000	0.000	0.000
205	K	232	PRO	0	0.046	0.031	24.341	-0.004	-0.004	0.000	0.000	0.000	0.000
206	K	233	THR	0	-0.070	-0.030	24.186	-0.003	-0.003	0.000	0.000	0.000	0.000
207	K	234	GLN	0	-0.032	-0.026	17.403	-0.040	-0.040	0.000	0.000	0.000	0.000
208	K	235	LEU	0	-0.006	-0.019	21.459	0.019	0.019	0.000	0.000	0.000	0.000
209	K	236	ILE	0	-0.049	-0.026	19.986	-0.029	-0.029	0.000	0.000	0.000	0.000
210	K	237	ILE	0	0.033	0.026	19.794	0.028	0.028	0.000	0.000	0.000	0.000
211	K	238	THR	0	-0.017	-0.027	19.342	-0.029	-0.029	0.000	0.000	0.000	0.000
212	K	239	ARG	1	0.892	0.940	17.261	0.191	0.191	0.000	0.000	0.000	0.000
213	K	240	ALA	0	0.046	0.042	16.695	0.021	0.021	0.000	0.000	0.000	0.000
214	K	241	LYS	1	0.878	0.952	11.097	0.518	0.518	0.000	0.000	0.000	0.000
215	K	242	PRO	0	0.024	0.029	9.575	0.084	0.084	0.000	0.000	0.000	0.000
216	K	243	PHE	0	0.004	0.005	12.671	-0.017	-0.017	0.000	0.000	0.000	0.000
217	K	244	GLU	-1	-0.822	-0.932	12.695	-0.642	-0.642	0.000	0.000	0.000	0.000
218	K	245	ALA	0	-0.044	-0.018	14.343	0.029	0.029	0.000	0.000	0.000	0.000
219	K	246	ILE	0	-0.021	-0.008	18.000	0.002	0.002	0.000	0.000	0.000	0.000
220	K	247	TRP	0	0.037	0.009	20.590	0.004	0.004	0.000	0.000	0.000	0.000
221	K	248	ALA	0	0.005	0.003	25.026	-0.004	-0.004	0.000	0.000	0.000	0.000
222	K	249	THR	0	0.030	0.034	28.334	0.005	0.005	0.000	0.000	0.000	0.000
223	K	250	ASN	0	0.059	0.020	31.925	0.003	0.003	0.000	0.000	0.000	0.000
224	K	251	TYR	0	0.039	0.025	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
225	K	252	CYS	0	-0.055	-0.015	30.667	0.003	0.003	0.000	0.000	0.000	0.000
226	K	253	THR	0	0.008	0.000	24.976	-0.002	-0.002	0.000	0.000	0.000	0.000
227	K	254	PHE	0	-0.033	-0.025	24.685	0.001	0.001	0.000	0.000	0.000	0.000
228	K	255	MET	0	-0.018	-0.011	19.763	-0.017	-0.017	0.000	0.000	0.000	0.000
229	K	256	ARG	1	0.919	0.980	16.816	0.347	0.347	0.000	0.000	0.000	0.000
230	K	257	GLU	-1	-0.835	-0.913	15.165	-0.422	-0.422	0.000	0.000	0.000	0.000
231	K	258	SER	0	0.048	0.006	10.398	-0.007	-0.007	0.000	0.000	0.000	0.000
232	K	259	GLN	0	-0.034	-0.027	9.466	-0.066	-0.066	0.000	0.000	0.000	0.000
233	K	260	THR	0	-0.037	-0.022	12.185	0.091	0.091	0.000	0.000	0.000	0.000
234	K	261	GLN	0	-0.040	-0.020	13.799	0.080	0.080	0.000	0.000	0.000	0.000
235	K	262	VAL	0	-0.044	-0.010	17.121	0.031	0.031	0.000	0.000	0.000	0.000
236	K	263	ILE	0	0.034	0.018	19.511	-0.032	-0.032	0.000	0.000	0.000	0.000
237	K	264	TRP	0	-0.077	-0.048	19.178	0.039	0.039	0.000	0.000	0.000	0.000
238	K	265	ALA	0	0.042	0.022	23.340	-0.007	-0.007	0.000	0.000	0.000	0.000
239	K	266	THR	0	-0.013	-0.025	26.691	0.005	0.005	0.000	0.000	0.000	0.000
240	K	267	GLY	0	0.031	0.027	28.994	-0.003	-0.003	0.000	0.000	0.000	0.000
241	K	268	LEU	0	0.038	0.007	32.354	0.005	0.005	0.000	0.000	0.000	0.000
242	K	269	ASN	0	-0.016	-0.034	34.587	-0.006	-0.006	0.000	0.000	0.000	0.000
243	K	270	ASN	0	0.088	0.064	36.455	-0.001	-0.001	0.000	0.000	0.000	0.000
244	K	271	PHE	0	-0.045	-0.029	38.988	0.005	0.005	0.000	0.000	0.000	0.000
245	K	272	LYS	1	0.931	0.982	36.313	0.078	0.078	0.000	0.000	0.000	0.000
246	K	273	GLN	0	0.062	0.041	34.713	-0.002	-0.002	0.000	0.000	0.000	0.000
247	K	274	LEU	0	-0.006	-0.002	30.188	-0.008	-0.008	0.000	0.000	0.000	0.000
248	K	275	ALA	0	-0.065	-0.020	30.474	-0.007	-0.007	0.000	0.000	0.000	0.000
249	K	276	HIS	0	-0.003	-0.002	30.275	0.000	0.000	0.000	0.000	0.000	0.000
250	K	277	GLU	-1	-0.759	-0.860	32.415	-0.073	-0.073	0.000	0.000	0.000	0.000
251	K	278	THR	0	-0.043	-0.020	33.172	-0.007	-0.007	0.000	0.000	0.000	0.000
252	K	279	LYS	1	0.795	0.866	35.294	0.078	0.078	0.000	0.000	0.000	0.000
253	K	280	GLY	0	0.018	0.010	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
254	K	281	LYS	1	0.911	0.973	33.265	0.105	0.105	0.000	0.000	0.000	0.000
255	K	282	GLU	-1	-0.811	-0.915	39.055	-0.073	-0.073	0.000	0.000	0.000	0.000
256	K	283	PHE	0	-0.009	-0.020	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
257	K	284	ALA	0	-0.063	-0.024	31.034	0.002	0.002	0.000	0.000	0.000	0.000
258	K	285	LEU	0	0.027	0.010	32.120	-0.005	-0.005	0.000	0.000	0.000	0.000
259	K	286	THR	0	-0.046	-0.016	27.616	-0.004	-0.004	0.000	0.000	0.000	0.000
260	K	287	PRO	0	0.002	0.010	23.947	0.007	0.007	0.000	0.000	0.000	0.000
261	K	288	ILE	0	-0.041	-0.005	26.272	0.003	0.003	0.000	0.000	0.000	0.000
262	K	289	LYS	1	0.939	0.967	21.596	0.181	0.181	0.000	0.000	0.000	0.000
263	K	290	THR	0	0.018	0.009	24.902	0.016	0.016	0.000	0.000	0.000	0.000
264	K	291	GLU	-1	-0.935	-0.974	25.095	-0.111	-0.111	0.000	0.000	0.000	0.000
265	K	292	LEU	0	-0.010	0.003	25.347	0.009	0.009	0.000	0.000	0.000	0.000
266	K	293	LYS	1	0.952	0.964	22.081	0.140	0.140	0.000	0.000	0.000	0.000
267	K	294	ASP	-1	-0.904	-0.942	22.168	-0.133	-0.133	0.000	0.000	0.000	0.000
268	K	295	ILE	0	-0.001	0.001	22.623	0.012	0.012	0.000	0.000	0.000	0.000
269	K	296	ARG	1	0.822	0.908	22.416	0.103	0.103	0.000	0.000	0.000	0.000
270	K	297	HIS	0	-0.022	-0.030	24.070	-0.020	-0.020	0.000	0.000	0.000	0.000
271	K	298	ILE	0	-0.004	0.015	25.600	0.009	0.009	0.000	0.000	0.000	0.000
272	K	299	ALA	0	0.025	0.016	28.144	-0.005	-0.005	0.000	0.000	0.000	0.000
273	K	300	GLY	0	0.045	-0.012	31.366	0.001	0.001	0.000	0.000	0.000	0.000
274	K	301	GLY	0	0.018	0.050	34.311	-0.002	-0.002	0.000	0.000	0.000	0.000
275	K	302	GLN	0	0.010	0.003	36.728	-0.006	-0.006	0.000	0.000	0.000	0.000
276	K	303	HIS	0	-0.056	-0.050	38.694	0.000	0.000	0.000	0.000	0.000	0.000
277	K	304	HIS	0	-0.016	-0.018	38.055	0.003	0.003	0.000	0.000	0.000	0.000
278	K	305	THR	0	-0.018	-0.019	31.447	-0.003	-0.003	0.000	0.000	0.000	0.000
279	K	306	VAL	0	-0.010	-0.008	33.497	0.004	0.004	0.000	0.000	0.000	0.000
280	K	307	ILE	0	-0.001	-0.010	28.451	-0.009	-0.009	0.000	0.000	0.000	0.000
281	K	308	LEU	0	-0.024	0.009	28.850	0.009	0.009	0.000	0.000	0.000	0.000
282	K	309	THR	0	0.073	0.031	26.641	-0.013	-0.013	0.000	0.000	0.000	0.000
283	K	310	THR	0	0.007	-0.014	22.118	0.008	0.008	0.000	0.000	0.000	0.000
284	K	311	ASP	-1	-0.878	-0.921	25.546	-0.082	-0.082	0.000	0.000	0.000	0.000
285	K	312	LEU	0	-0.065	-0.045	28.020	0.011	0.011	0.000	0.000	0.000	0.000
286	K	313	LYS	1	0.872	0.945	30.447	0.078	0.078	0.000	0.000	0.000	0.000
287	K	314	CYS	0	0.022	0.017	31.636	-0.008	-0.008	0.000	0.000	0.000	0.000
288	K	315	SER	0	0.006	0.000	32.754	0.008	0.008	0.000	0.000	0.000	0.000
289	K	316	VAL	0	-0.007	0.005	34.209	-0.006	-0.006	0.000	0.000	0.000	0.000
290	K	317	VAL	0	-0.021	0.005	33.963	0.002	0.002	0.000	0.000	0.000	0.000
291	K	318	GLY	0	0.066	0.029	36.891	-0.002	-0.002	0.000	0.000	0.000	0.000
292	K	319	ARG	1	0.788	0.893	39.381	0.065	0.065	0.000	0.000	0.000	0.000
293	K	320	PRO	0	0.027	0.000	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
294	K	321	GLU	-1	-0.825	-0.898	45.348	-0.055	-0.055	0.000	0.000	0.000	0.000
295	K	322	TYR	0	-0.019	-0.018	46.615	-0.004	-0.004	0.000	0.000	0.000	0.000
296	K	323	GLY	0	0.091	0.053	46.601	0.000	0.000	0.000	0.000	0.000	0.000
297	K	324	ARG	1	0.940	0.968	41.630	0.065	0.065	0.000	0.000	0.000	0.000
298	K	325	LEU	0	-0.052	-0.024	39.648	-0.004	-0.004	0.000	0.000	0.000	0.000
299	K	326	GLY	0	0.010	0.012	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
300	K	327	LEU	0	-0.044	-0.043	40.443	0.001	0.001	0.000	0.000	0.000	0.000
301	K	328	GLY	0	0.020	0.016	44.316	0.002	0.002	0.000	0.000	0.000	0.000
302	K	329	ASP	-1	-0.946	-0.974	48.049	-0.041	-0.041	0.000	0.000	0.000	0.000
303	K	330	VAL	0	-0.022	-0.004	45.019	0.001	0.001	0.000	0.000	0.000	0.000
304	K	331	LYS	1	0.938	0.947	48.200	0.040	0.040	0.000	0.000	0.000	0.000
305	K	332	ASP	-1	-0.897	-0.930	45.779	-0.048	-0.048	0.000	0.000	0.000	0.000
306	K	333	VAL	0	-0.036	-0.042	41.271	-0.002	-0.002	0.000	0.000	0.000	0.000
307	K	334	VAL	0	-0.010	0.020	38.396	0.000	0.000	0.000	0.000	0.000	0.000
308	K	335	GLU	-1	-0.905	-0.971	36.968	-0.079	-0.079	0.000	0.000	0.000	0.000
309	K	336	LYS	1	0.869	0.927	32.130	0.087	0.087	0.000	0.000	0.000	0.000
310	K	337	PRO	0	0.003	-0.026	31.406	0.004	0.004	0.000	0.000	0.000	0.000
311	K	338	THR	0	0.014	0.034	34.463	0.004	0.004	0.000	0.000	0.000	0.000
312	K	339	ILE	0	-0.005	-0.003	35.198	-0.003	-0.003	0.000	0.000	0.000	0.000
313	K	340	VAL	0	0.022	-0.006	36.895	0.005	0.005	0.000	0.000	0.000	0.000
314	K	341	LYS	1	0.927	0.956	39.298	0.046	0.046	0.000	0.000	0.000	0.000
315	K	342	LYS	1	0.965	0.992	41.545	0.043	0.043	0.000	0.000	0.000	0.000
316	K	343	LEU	0	-0.018	0.005	37.682	0.001	0.001	0.000	0.000	0.000	0.000
317	K	344	THR	0	-0.024	-0.002	39.585	0.000	0.000	0.000	0.000	0.000	0.000
318	K	345	GLU	-1	-0.813	-0.901	38.528	-0.047	-0.047	0.000	0.000	0.000	0.000
319	K	346	LYS	1	0.914	0.959	31.454	0.051	0.051	0.000	0.000	0.000	0.000
320	K	347	ILE	0	0.021	0.019	33.021	0.001	0.001	0.000	0.000	0.000	0.000
321	K	348	VAL	0	-0.011	-0.014	30.234	-0.006	-0.006	0.000	0.000	0.000	0.000
322	K	349	SER	0	-0.009	-0.018	29.720	-0.012	-0.012	0.000	0.000	0.000	0.000
323	K	350	VAL	0	0.032	0.022	30.771	0.007	0.007	0.000	0.000	0.000	0.000
324	K	351	GLY	0	0.040	0.029	32.361	-0.007	-0.007	0.000	0.000	0.000	0.000
325	K	352	CYS	0	-0.117	-0.052	34.703	0.003	0.003	0.000	0.000	0.000	0.000
326	K	353	GLY	0	0.116	0.060	36.877	-0.002	-0.002	0.000	0.000	0.000	0.000
327	K	354	GLU	-1	-0.909	-0.952	39.397	-0.075	-0.075	0.000	0.000	0.000	0.000
328	K	355	VAL	0	-0.053	-0.041	41.002	-0.002	-0.002	0.000	0.000	0.000	0.000
329	K	356	CYS	0	-0.002	0.018	41.249	0.003	0.003	0.000	0.000	0.000	0.000
330	K	357	SER	0	0.002	0.003	38.231	-0.008	-0.008	0.000	0.000	0.000	0.000
331	K	358	TYR	0	0.000	-0.016	37.487	0.004	0.004	0.000	0.000	0.000	0.000
332	K	359	ALA	0	-0.008	-0.009	35.942	-0.006	-0.006	0.000	0.000	0.000	0.000
333	K	360	VAL	0	-0.004	0.013	34.575	0.005	0.005	0.000	0.000	0.000	0.000
334	K	361	THR	0	0.006	-0.015	34.726	-0.005	-0.005	0.000	0.000	0.000	0.000
335	K	362	ILE	0	-0.017	-0.024	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
336	K	363	ASP	-1	-0.882	-0.947	34.817	-0.048	-0.048	0.000	0.000	0.000	0.000
337	K	364	GLY	0	-0.005	0.007	37.587	0.003	0.003	0.000	0.000	0.000	0.000
338	K	365	LYS	1	0.900	0.967	38.788	0.042	0.042	0.000	0.000	0.000	0.000
339	K	366	LEU	0	0.020	0.004	39.243	-0.004	-0.004	0.000	0.000	0.000	0.000
340	K	367	TYR	0	-0.067	-0.052	40.209	0.004	0.004	0.000	0.000	0.000	0.000
341	K	368	SER	0	-0.005	-0.010	40.720	-0.004	-0.004	0.000	0.000	0.000	0.000
342	K	369	TRP	0	-0.022	-0.016	38.046	0.002	0.002	0.000	0.000	0.000	0.000
343	K	370	GLY	0	0.024	0.012	43.411	-0.004	-0.004	0.000	0.000	0.000	0.000
344	K	371	SER	0	0.013	0.013	45.388	0.003	0.003	0.000	0.000	0.000	0.000
345	K	372	GLY	0	0.032	0.005	47.010	-0.002	-0.002	0.000	0.000	0.000	0.000
346	K	373	VAL	0	-0.024	0.015	49.510	0.001	0.001	0.000	0.000	0.000	0.000
347	K	374	ASN	0	0.008	0.005	48.042	0.003	0.003	0.000	0.000	0.000	0.000
348	K	375	ASN	0	0.013	0.002	49.369	0.000	0.000	0.000	0.000	0.000	0.000
349	K	376	GLN	0	0.012	-0.001	43.636	0.001	0.001	0.000	0.000	0.000	0.000
350	K	377	LEU	0	0.014	0.019	44.780	-0.002	-0.002	0.000	0.000	0.000	0.000
351	K	378	GLY	0	-0.001	0.007	46.033	0.000	0.000	0.000	0.000	0.000	0.000
352	K	379	VAL	0	-0.078	-0.052	47.521	0.002	0.002	0.000	0.000	0.000	0.000
353	K	380	GLY	0	0.049	0.041	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
354	K	381	ASP	-1	-0.946	-0.980	52.948	-0.036	-0.036	0.000	0.000	0.000	0.000
355	K	382	GLY	0	0.070	0.039	52.699	0.001	0.001	0.000	0.000	0.000	0.000
356	K	383	ASP	-1	-0.920	-0.960	53.266	-0.039	-0.039	0.000	0.000	0.000	0.000
357	K	384	ASP	-1	-0.884	-0.957	49.866	-0.049	-0.049	0.000	0.000	0.000	0.000
358	K	385	GLU	-1	-0.906	-0.932	47.322	-0.042	-0.042	0.000	0.000	0.000	0.000
359	K	386	LEU	0	-0.022	-0.024	47.102	-0.003	-0.003	0.000	0.000	0.000	0.000
360	K	387	GLU	-1	-0.956	-0.984	45.366	-0.044	-0.044	0.000	0.000	0.000	0.000
361	K	388	PRO	0	-0.050	-0.025	41.870	0.001	0.001	0.000	0.000	0.000	0.000
362	K	389	ILE	0	-0.008	0.014	44.202	0.003	0.003	0.000	0.000	0.000	0.000
363	K	390	VAL	0	-0.020	-0.010	44.180	-0.002	-0.002	0.000	0.000	0.000	0.000
364	K	391	VAL	0	0.044	0.025	44.789	0.002	0.002	0.000	0.000	0.000	0.000
365	K	392	VAL	0	-0.045	-0.002	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
366	K	393	SER	0	0.039	0.013	48.318	0.002	0.002	0.000	0.000	0.000	0.000
367	K	394	LYS	1	0.975	0.970	49.868	0.036	0.036	0.000	0.000	0.000	0.000
368	K	395	ASN	0	-0.046	-0.032	46.485	0.002	0.002	0.000	0.000	0.000	0.000
369	K	396	THR	0	-0.008	-0.010	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
370	K	397	GLN	0	0.042	0.027	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
371	K	398	GLY	0	-0.023	-0.008	46.394	0.001	0.001	0.000	0.000	0.000	0.000
372	K	399	LYS	1	0.894	0.952	42.996	0.044	0.044	0.000	0.000	0.000	0.000
373	K	400	HIS	0	-0.018	0.005	34.949	-0.002	-0.002	0.000	0.000	0.000	0.000
374	K	401	MET	0	-0.009	0.004	38.046	-0.002	-0.002	0.000	0.000	0.000	0.000
375	K	402	LEU	0	-0.044	-0.023	33.127	-0.002	-0.002	0.000	0.000	0.000	0.000
376	K	403	LEU	0	-0.065	-0.032	30.488	-0.006	-0.006	0.000	0.000	0.000	0.000
377	K	404	ALA	0	0.037	0.006	34.471	0.006	0.006	0.000	0.000	0.000	0.000
378	K	405	SER	0	0.026	0.016	34.420	-0.008	-0.008	0.000	0.000	0.000	0.000
379	K	406	GLY	0	-0.003	0.004	36.389	0.005	0.005	0.000	0.000	0.000	0.000
380	K	407	GLY	0	0.050	0.031	38.022	-0.005	-0.005	0.000	0.000	0.000	0.000
381	K	408	GLY	0	0.021	0.005	40.234	0.001	0.001	0.000	0.000	0.000	0.000
382	K	409	GLN	0	-0.035	-0.017	43.148	0.003	0.003	0.000	0.000	0.000	0.000
383	K	410	HIS	0	-0.019	-0.016	40.248	0.006	0.006	0.000	0.000	0.000	0.000
384	K	411	ALA	0	-0.008	-0.002	41.161	-0.003	-0.003	0.000	0.000	0.000	0.000
385	K	412	ILE	0	-0.001	0.001	37.165	0.003	0.003	0.000	0.000	0.000	0.000
386	K	413	PHE	0	-0.012	-0.032	37.942	-0.004	-0.004	0.000	0.000	0.000	0.000
387	K	414	LEU	0	-0.007	0.022	33.530	0.001	0.001	0.000	0.000	0.000	0.000
388	K	415	VAL	0	0.002	-0.017	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
389	K	416	LYS	1	0.945	0.979	34.749	0.055	0.055	0.000	0.000	0.000	0.000
390	K	417	ALA	0	-0.042	-0.011	37.756	0.003	0.003	0.000	0.000	0.000	0.000
391	K	418	ASP	-1	-0.970	-0.985	39.317	-0.039	-0.039	0.000	0.000	0.000	0.000

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