FMO DATABASE

FMODB ID: 944M2

Calculation Name: 4KM9-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KM9

Chain ID: A

ChEMBL ID: CHEMBL5390

UniProt ID: Q9UMX1

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6156924.456017
FMO2-HF: Nuclear repulsion	6004725.120096
FMO2-HF: Total energy	-152199.335922
FMO2-MP2: Total energy	-152644.865173

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:21:THR)

Summations of interaction energy for fragment #1(A:21:THR)

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.
0.662	2.428	-0.012	-0.814	-0.938	0.002

Interaction energy analysis for fragmet #1(A:21:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	23	PRO	0	0.024	0.022	3.866	0.892	2.585	-0.011	-0.812	-0.869	0.002
4	A	24	PRO	0	0.022	0.025	6.465	0.400	0.400	0.000	0.000	0.000	0.000
5	A	25	ALA	0	0.019	-0.008	8.996	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	26	PHE	0	-0.014	-0.025	12.428	0.010	0.010	0.000	0.000	0.000	0.000
7	A	27	ALA	0	0.045	0.025	10.661	0.022	0.022	0.000	0.000	0.000	0.000
8	A	28	SER	0	-0.012	-0.010	12.564	0.009	0.009	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.027	-0.007	15.731	0.027	0.027	0.000	0.000	0.000	0.000
10	A	30	PHE	0	-0.039	-0.003	12.492	0.032	0.032	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.015	0.027	15.272	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.025	-0.011	14.132	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	33	GLY	0	0.041	0.040	13.720	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	34	LEU	0	0.029	0.015	14.136	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	35	HIS	0	-0.038	-0.029	7.979	0.004	0.004	0.000	0.000	0.000	0.000
16	A	36	ALA	0	-0.014	-0.003	9.833	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	37	ILE	0	0.049	0.036	10.051	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	38	TYR	0	-0.014	-0.024	10.968	0.061	0.061	0.000	0.000	0.000	0.000
19	A	39	GLY	0	-0.023	-0.012	6.695	0.126	0.126	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.700	-0.804	6.767	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	41	CYS	0	-0.059	-0.031	9.034	0.106	0.106	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.835	0.906	4.689	-0.516	-0.443	-0.001	-0.002	-0.069	0.000
23	A	43	ARG	1	0.746	0.847	5.125	0.546	0.546	0.000	0.000	0.000	0.000
24	A	44	LEU	0	-0.037	-0.013	6.725	0.031	0.031	0.000	0.000	0.000	0.000
25	A	45	TYR	0	-0.022	-0.016	10.173	0.011	0.011	0.000	0.000	0.000	0.000
26	A	46	PRO	0	-0.010	-0.011	6.869	0.032	0.032	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.883	-0.926	8.714	0.275	0.275	0.000	0.000	0.000	0.000
28	A	48	GLN	0	-0.080	-0.048	12.173	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	49	PRO	0	-0.001	-0.011	10.332	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.049	-0.013	12.438	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	51	PRO	0	0.023	0.036	14.865	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.010	0.001	17.814	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	53	GLN	0	-0.029	-0.037	17.825	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.018	0.013	21.990	0.001	0.001	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.050	-0.034	23.317	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.086	0.059	25.010	0.004	0.004	0.000	0.000	0.000	0.000
37	A	57	ILE	0	-0.050	-0.034	27.334	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.031	-0.013	29.071	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.907	0.958	24.256	0.077	0.077	0.000	0.000	0.000	0.000
40	A	60	TYR	0	0.072	0.048	28.869	0.001	0.001	0.000	0.000	0.000	0.000
41	A	61	TRP	0	0.048	0.017	25.322	0.001	0.001	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.101	-0.047	31.074	0.000	0.000	0.000	0.000	0.000	0.000
43	A	63	GLY	0	-0.016	-0.005	33.844	0.003	0.003	0.000	0.000	0.000	0.000
44	A	64	GLY	0	-0.037	-0.005	32.894	0.004	0.004	0.000	0.000	0.000	0.000
45	A	65	PRO	0	-0.020	-0.017	33.545	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.859	-0.919	29.074	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	67	PRO	0	-0.016	-0.010	28.269	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.037	0.003	23.551	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.766	-0.882	22.364	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	70	TYR	0	-0.072	-0.044	19.702	0.001	0.001	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.046	0.027	20.912	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.003	0.005	16.086	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	MET	0	-0.046	-0.011	19.038	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	74	TYR	0	0.038	0.021	12.737	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.811	0.883	18.536	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	76	ASN	0	0.049	0.013	17.087	0.030	0.030	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.011	-0.003	18.074	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	78	GLY	0	0.008	0.018	19.978	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.021	-0.031	20.222	0.016	0.016	0.000	0.000	0.000	0.000
60	A	80	PRO	0	0.047	0.032	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	81	SER	0	-0.060	-0.026	24.087	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.033	-0.017	24.001	0.000	0.000	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.036	-0.015	26.057	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.016	0.022	22.206	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.035	0.007	24.715	0.009	0.009	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.765	-0.833	23.066	0.101	0.101	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.052	-0.030	20.874	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	88	TRP	0	-0.051	-0.034	22.194	0.017	0.017	0.000	0.000	0.000	0.000
69	A	89	HIS	0	-0.022	-0.005	16.170	0.011	0.011	0.000	0.000	0.000	0.000
70	A	90	TYR	0	-0.042	-0.040	19.692	0.008	0.008	0.000	0.000	0.000	0.000
71	A	91	ILE	0	0.037	0.001	14.901	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	92	SER	0	-0.041	-0.037	18.930	0.005	0.005	0.000	0.000	0.000	0.000
73	A	93	PHE	0	-0.052	-0.030	14.425	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.010	-0.028	19.871	0.007	0.007	0.000	0.000	0.000	0.000
75	A	95	LEU	0	0.009	0.030	22.704	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.019	-0.021	19.263	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.795	-0.909	21.313	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.056	-0.034	17.993	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	99	TYR	0	-0.102	-0.099	18.489	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.033	0.015	21.110	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.880	-0.928	22.580	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	102	ASN	0	0.000	-0.012	25.780	0.010	0.010	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.746	0.869	24.712	0.133	0.133	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.047	-0.035	25.566	0.007	0.007	0.000	0.000	0.000	0.000
85	A	105	HIS	0	0.003	0.021	24.351	0.005	0.005	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.880	-0.943	27.493	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.042	-0.017	22.762	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	108	THR	0	-0.008	-0.011	23.294	0.005	0.005	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.025	0.001	22.863	0.003	0.003	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.060	-0.065	18.333	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.913	-0.923	20.761	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.038	0.012	22.405	0.016	0.016	0.000	0.000	0.000	0.000
93	A	113	PRO	0	-0.017	0.010	21.943	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.012	0.021	19.758	0.002	0.002	0.000	0.000	0.000	0.000
95	A	115	GLY	0	0.015	0.000	21.723	0.004	0.004	0.000	0.000	0.000	0.000
96	A	116	PHE	0	0.021	-0.001	24.571	0.003	0.003	0.000	0.000	0.000	0.000
97	A	117	GLY	0	-0.003	0.000	22.208	0.006	0.006	0.000	0.000	0.000	0.000
98	A	118	PHE	0	-0.056	-0.024	20.697	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.679	-0.782	18.241	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	120	LEU	0	0.025	0.016	20.832	0.006	0.006	0.000	0.000	0.000	0.000
101	A	121	THR	0	-0.040	-0.056	18.368	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	122	PHE	0	0.007	0.008	21.563	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	ARG	1	0.805	0.876	17.163	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.009	0.035	24.007	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.837	0.894	26.183	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	126	ARG	1	0.761	0.881	25.545	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	127	GLU	-1	-0.832	-0.906	28.206	0.036	0.036	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.065	-0.041	31.037	0.004	0.004	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.016	-0.001	32.248	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.764	-0.863	28.694	0.041	0.041	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.033	-0.020	27.697	0.007	0.007	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.018	-0.014	25.228	0.008	0.008	0.000	0.000	0.000	0.000
113	A	133	PRO	0	0.031	0.029	22.808	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	134	PRO	0	-0.003	0.016	25.965	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	135	THR	0	0.056	-0.002	27.523	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.052	0.029	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.033	0.022	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.028	0.014	25.537	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.820	-0.872	26.845	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	140	LEU	0	-0.001	0.008	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	MET	0	-0.026	-0.014	22.180	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	GLN	0	0.018	0.006	26.972	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.002	-0.006	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	144	LEU	0	0.004	-0.005	28.587	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	ALA	0	0.037	0.012	27.293	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	146	ARG	1	0.725	0.807	29.275	0.024	0.024	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.000	0.020	32.717	0.001	0.001	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.004	0.019	28.605	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	PHE	0	0.000	-0.015	26.609	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	GLN	0	-0.117	-0.054	32.010	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	SER	0	-0.070	-0.043	34.844	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.959	-0.970	32.784	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	153	ASN	0	-0.063	-0.031	32.639	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	154	THR	0	0.016	0.010	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	155	PHE	0	-0.027	-0.008	28.257	0.004	0.004	0.000	0.000	0.000	0.000
136	A	156	CYS	0	-0.087	-0.058	27.014	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.030	-0.061	25.371	0.006	0.006	0.000	0.000	0.000	0.000
138	A	158	GLY	0	0.015	-0.001	27.296	0.001	0.001	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.800	-0.875	30.578	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	160	HIS	0	-0.015	-0.018	31.872	0.002	0.002	0.000	0.000	0.000	0.000
141	A	161	VAL	0	0.000	-0.001	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.004	-0.011	35.150	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	TRP	0	-0.030	-0.023	34.382	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	164	HIS	0	-0.011	-0.011	38.031	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	SER	0	0.045	0.028	39.317	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	PRO	0	-0.020	0.007	38.412	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.015	-0.012	32.360	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	ASP	-1	-0.814	-0.889	34.045	0.011	0.011	0.000	0.000	0.000	0.000
149	A	169	ASN	0	-0.098	-0.052	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.027	-0.013	37.737	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLU	-1	-0.920	-0.961	40.241	0.004	0.004	0.000	0.000	0.000	0.000
152	A	172	SER	0	-0.081	-0.052	37.616	0.001	0.001	0.000	0.000	0.000	0.000
153	A	173	ARG	1	0.810	0.866	40.122	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.023	-0.016	34.079	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	175	GLN	0	-0.035	-0.033	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	HIS	0	0.031	0.031	36.660	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.026	-0.005	31.297	0.002	0.002	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.016	0.008	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	179	LEU	0	0.010	0.011	26.808	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.002	0.002	24.187	0.002	0.002	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.831	-0.878	20.977	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.719	-0.832	17.799	0.017	0.017	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.028	0.005	18.653	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.036	-0.017	14.270	0.010	0.010	0.000	0.000	0.000	0.000
165	A	185	MET	0	-0.051	-0.005	13.393	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	186	GLN	0	-0.041	-0.027	11.608	0.004	0.004	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.009	0.007	13.531	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	188	VAL	0	-0.029	-0.011	10.804	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	189	GLN	0	-0.050	-0.034	13.133	0.054	0.054	0.000	0.000	0.000	0.000
170	A	190	THR	0	-0.021	-0.021	13.298	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	191	PRO	0	-0.030	-0.040	14.351	0.021	0.021	0.000	0.000	0.000	0.000
172	A	192	PHE	0	0.008	0.007	17.456	0.013	0.013	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.087	0.074	18.863	0.023	0.023	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.045	-0.023	17.407	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	195	VAL	0	-0.011	0.002	16.153	0.018	0.018	0.000	0.000	0.000	0.000
176	A	196	THR	0	-0.023	-0.024	16.615	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.034	-0.009	14.241	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	LEU	0	0.011	0.019	19.405	0.009	0.009	0.000	0.000	0.000	0.000
179	A	199	GLN	0	-0.007	-0.008	21.972	0.003	0.003	0.000	0.000	0.000	0.000
180	A	200	ILE	0	0.019	-0.006	23.575	0.001	0.001	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.042	-0.021	26.582	0.006	0.006	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.003	-0.002	29.049	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.045	-0.027	32.263	0.003	0.003	0.000	0.000	0.000	0.000
184	A	204	CYS	0	0.000	-0.006	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	THR	0	0.010	-0.005	39.308	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.764	-0.880	41.808	0.005	0.005	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.693	-0.794	37.263	0.013	0.013	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.003	0.005	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	209	HIS	0	-0.025	-0.018	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.042	0.009	39.945	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.051	-0.023	36.278	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	GLN	0	-0.013	-0.001	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.003	-0.015	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	214	TRP	0	-0.004	0.027	37.347	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.030	-0.016	34.850	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.067	0.029	34.168	0.002	0.002	0.000	0.000	0.000	0.000
197	A	217	GLN	0	0.007	-0.023	27.461	0.006	0.006	0.000	0.000	0.000	0.000
198	A	218	GLY	0	-0.003	0.002	32.065	0.003	0.003	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.025	0.010	34.887	0.003	0.003	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.002	0.008	28.620	0.003	0.003	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.865	-0.922	29.549	0.018	0.018	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.048	-0.008	32.161	0.003	0.003	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.027	0.008	31.582	0.004	0.004	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.812	0.898	26.529	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	225	THR	0	-0.098	-0.055	29.878	0.004	0.004	0.000	0.000	0.000	0.000
206	A	226	VAL	0	0.045	0.034	32.673	0.003	0.003	0.000	0.000	0.000	0.000
207	A	227	PRO	0	-0.036	-0.036	30.970	0.000	0.000	0.000	0.000	0.000	0.000
208	A	228	ILE	0	-0.012	-0.006	31.133	0.002	0.002	0.000	0.000	0.000	0.000
209	A	229	ALA	0	0.003	0.009	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.027	0.001	30.023	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.015	0.020	28.227	0.003	0.003	0.000	0.000	0.000	0.000
212	A	232	PRO	0	0.029	0.004	24.765	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	233	TRP	0	-0.051	-0.042	17.538	0.000	0.000	0.000	0.000	0.000	0.000
214	A	234	LEU	0	0.013	0.011	23.657	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.029	-0.002	23.513	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	236	THR	0	0.051	0.035	26.538	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.828	-0.920	29.585	0.034	0.034	0.000	0.000	0.000	0.000
218	A	238	MET	0	-0.008	0.000	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	239	ARG	1	0.741	0.862	34.384	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.769	0.884	34.790	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.028	0.015	37.715	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	242	GLU	-1	-0.951	-0.969	40.527	0.017	0.017	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.021	-0.054	39.669	0.001	0.001	0.000	0.000	0.000	0.000
224	A	244	ILE	0	-0.029	-0.038	35.939	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	PHE	0	0.007	0.008	39.148	0.001	0.001	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.763	-0.821	42.803	0.013	0.013	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.078	-0.037	38.218	0.001	0.001	0.000	0.000	0.000	0.000
228	A	248	ASP	-1	-0.881	-0.958	40.500	0.024	0.024	0.000	0.000	0.000	0.000
229	A	249	PRO	0	0.050	0.024	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	HIS	0	-0.012	-0.001	43.068	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.060	-0.031	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	GLN	0	0.021	0.014	41.430	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.868	-0.938	44.243	0.011	0.011	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.800	0.901	34.929	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	255	VAL	0	0.003	0.006	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.816	-0.880	42.021	0.004	0.004	0.000	0.000	0.000	0.000
237	A	257	LYS	1	0.830	0.900	43.010	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.039	0.024	40.916	0.000	0.000	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.029	-0.026	41.634	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.856	-0.914	43.993	0.006	0.006	0.000	0.000	0.000	0.000
241	A	261	THR	0	-0.058	-0.026	40.890	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.817	-0.894	38.519	0.000	0.000	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.034	0.034	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	264	SER	0	-0.074	-0.062	42.509	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	ASN	0	-0.040	-0.026	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.023	0.013	42.044	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.007	-0.008	44.702	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	GLY	0	-0.010	-0.021	47.061	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	VAL	0	-0.020	0.001	48.674	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.015	-0.006	51.081	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	0.031	0.005	53.354	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	LYS	1	0.872	0.927	55.757	0.001	0.001	0.000	0.000	0.000	0.000
253	A	273	CYS	0	-0.014	0.006	58.588	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.019	-0.007	60.965	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	TRP	0	-0.046	-0.028	63.320	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.794	-0.879	66.001	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.762	-0.871	69.661	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	278	LEU	0	0.022	0.008	71.581	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	SER	0	-0.036	-0.023	73.123	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	ARG	1	0.903	0.953	75.601	0.003	0.003	0.000	0.000	0.000	0.000
261	A	356	ILE	0	-0.016	0.002	58.750	0.000	0.000	0.000	0.000	0.000	0.000
262	A	357	PRO	0	0.014	0.013	60.889	0.000	0.000	0.000	0.000	0.000	0.000
263	A	358	HIS	0	-0.013	-0.020	64.197	0.001	0.001	0.000	0.000	0.000	0.000
264	A	359	GLU	-1	-0.938	-0.979	65.199	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	360	LEU	0	-0.047	-0.031	69.054	0.000	0.000	0.000	0.000	0.000	0.000
266	A	361	ILE	0	-0.020	-0.011	69.317	0.000	0.000	0.000	0.000	0.000	0.000
267	A	362	ARG	1	0.869	0.944	69.846	0.008	0.008	0.000	0.000	0.000	0.000
268	A	363	THR	0	0.064	0.029	65.497	0.000	0.000	0.000	0.000	0.000	0.000
269	A	364	ARG	1	0.810	0.911	68.488	0.006	0.006	0.000	0.000	0.000	0.000
270	A	365	GLN	0	0.019	0.001	68.078	0.000	0.000	0.000	0.000	0.000	0.000
271	A	366	LEU	0	-0.035	-0.013	67.865	0.000	0.000	0.000	0.000	0.000	0.000
272	A	367	GLU	-1	-0.891	-0.922	70.418	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	368	SER	0	-0.063	-0.060	71.026	0.000	0.000	0.000	0.000	0.000	0.000
274	A	369	VAL	0	-0.002	0.006	66.179	0.000	0.000	0.000	0.000	0.000	0.000
275	A	370	HIS	0	-0.016	0.001	68.082	0.000	0.000	0.000	0.000	0.000	0.000
276	A	371	LEU	0	0.002	0.004	61.558	0.000	0.000	0.000	0.000	0.000	0.000
277	A	372	LYS	1	0.797	0.888	64.293	0.003	0.003	0.000	0.000	0.000	0.000
278	A	373	PHE	0	0.049	0.014	58.466	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	374	ASN	0	0.017	-0.002	57.679	0.000	0.000	0.000	0.000	0.000	0.000
280	A	375	GLN	0	0.058	0.032	57.053	0.000	0.000	0.000	0.000	0.000	0.000
281	A	376	GLU	-1	-0.825	-0.913	53.537	0.001	0.001	0.000	0.000	0.000	0.000
282	A	377	SER	0	-0.045	-0.045	53.985	0.000	0.000	0.000	0.000	0.000	0.000
283	A	378	GLY	0	0.028	-0.002	55.642	0.000	0.000	0.000	0.000	0.000	0.000
284	A	379	ALA	0	0.048	0.021	53.271	0.000	0.000	0.000	0.000	0.000	0.000
285	A	380	LEU	0	-0.016	-0.002	49.339	0.000	0.000	0.000	0.000	0.000	0.000
286	A	381	ILE	0	-0.015	0.000	52.222	0.000	0.000	0.000	0.000	0.000	0.000
287	A	382	PRO	0	0.036	0.013	51.983	0.000	0.000	0.000	0.000	0.000	0.000
288	A	383	LEU	0	0.032	0.017	46.821	0.000	0.000	0.000	0.000	0.000	0.000
289	A	384	CYS	0	-0.063	-0.014	49.434	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	385	LEU	0	0.035	0.002	51.765	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	386	ARG	1	0.862	0.914	48.364	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	387	GLY	0	0.047	0.031	47.257	0.000	0.000	0.000	0.000	0.000	0.000
293	A	388	ARG	1	0.765	0.874	44.433	0.007	0.007	0.000	0.000	0.000	0.000
294	A	389	LEU	0	-0.042	-0.016	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	390	LEU	0	0.008	0.006	51.128	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	391	HIS	0	-0.022	-0.015	44.317	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	392	GLY	0	-0.012	0.010	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	393	ARG	1	0.766	0.894	42.602	0.005	0.005	0.000	0.000	0.000	0.000
299	A	394	HIS	0	0.016	0.014	49.167	0.001	0.001	0.000	0.000	0.000	0.000
300	A	395	PHE	0	0.041	0.027	48.593	0.000	0.000	0.000	0.000	0.000	0.000
301	A	396	THR	0	-0.040	-0.008	51.754	0.000	0.000	0.000	0.000	0.000	0.000
302	A	397	TYR	0	0.029	0.017	52.875	0.000	0.000	0.000	0.000	0.000	0.000
303	A	398	LYS	1	0.941	0.961	52.705	0.011	0.011	0.000	0.000	0.000	0.000
304	A	399	SER	0	0.015	0.007	56.710	0.000	0.000	0.000	0.000	0.000	0.000
305	A	400	ILE	0	-0.026	-0.023	55.087	0.000	0.000	0.000	0.000	0.000	0.000
306	A	401	THR	0	-0.045	-0.014	57.725	0.000	0.000	0.000	0.000	0.000	0.000
307	A	402	GLY	0	0.014	0.008	60.455	0.000	0.000	0.000	0.000	0.000	0.000
308	A	403	ASP	-1	-0.930	-0.949	60.570	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	404	MET	0	-0.052	-0.014	61.047	0.000	0.000	0.000	0.000	0.000	0.000
310	A	405	ALA	0	-0.016	-0.005	57.923	0.000	0.000	0.000	0.000	0.000	0.000
311	A	406	ILE	0	0.013	0.011	58.349	0.000	0.000	0.000	0.000	0.000	0.000
312	A	407	THR	0	-0.030	-0.017	54.910	0.000	0.000	0.000	0.000	0.000	0.000
313	A	408	PHE	0	0.027	0.015	55.095	0.000	0.000	0.000	0.000	0.000	0.000
314	A	409	VAL	0	0.013	-0.016	54.498	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	410	SER	0	0.056	0.025	52.666	0.001	0.001	0.000	0.000	0.000	0.000
316	A	411	THR	0	0.004	-0.021	55.459	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.010	0.024	52.884	0.000	0.000	0.000	0.000	0.000	0.000
318	A	413	VAL	0	-0.070	-0.021	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.868	-0.950	52.197	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	415	GLY	0	-0.074	-0.031	54.187	0.000	0.000	0.000	0.000	0.000	0.000
321	A	416	ALA	0	-0.028	0.000	56.479	0.000	0.000	0.000	0.000	0.000	0.000
322	A	417	PHE	0	-0.042	-0.039	58.282	0.000	0.000	0.000	0.000	0.000	0.000
323	A	418	ALA	0	-0.045	-0.022	61.323	0.000	0.000	0.000	0.000	0.000	0.000
324	A	419	THR	0	0.005	-0.020	61.307	0.000	0.000	0.000	0.000	0.000	0.000
325	A	420	GLU	-1	-0.859	-0.952	61.107	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	421	GLU	-1	-0.924	-0.937	64.291	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	422	HIS	0	-0.108	-0.062	65.765	0.000	0.000	0.000	0.000	0.000	0.000
328	A	423	PRO	0	0.036	0.039	64.179	0.000	0.000	0.000	0.000	0.000	0.000
329	A	424	TYR	0	0.005	-0.017	63.701	0.000	0.000	0.000	0.000	0.000	0.000
330	A	425	ALA	0	0.003	0.009	64.436	0.000	0.000	0.000	0.000	0.000	0.000
331	A	426	ALA	0	-0.003	0.000	64.225	0.000	0.000	0.000	0.000	0.000	0.000
332	A	427	HIS	0	0.031	0.033	62.842	0.000	0.000	0.000	0.000	0.000	0.000
333	A	428	GLY	0	0.009	-0.007	64.305	0.000	0.000	0.000	0.000	0.000	0.000
334	A	429	PRO	0	0.028	0.008	63.562	0.000	0.000	0.000	0.000	0.000	0.000
335	A	430	TRP	0	-0.007	-0.009	54.806	0.000	0.000	0.000	0.000	0.000	0.000
336	A	431	LEU	0	-0.043	-0.017	61.663	0.000	0.000	0.000	0.000	0.000	0.000
337	A	432	GLN	0	0.021	0.012	57.948	0.000	0.000	0.000	0.000	0.000	0.000
338	A	433	ILE	0	0.002	-0.004	59.746	0.000	0.000	0.000	0.000	0.000	0.000
339	A	434	LEU	0	-0.025	0.003	58.248	0.000	0.000	0.000	0.000	0.000	0.000
340	A	435	LEU	0	-0.040	-0.026	58.388	0.000	0.000	0.000	0.000	0.000	0.000
341	A	436	THR	0	0.038	0.007	58.330	0.000	0.000	0.000	0.000	0.000	0.000
342	A	437	GLU	-1	-0.915	-0.960	54.073	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	438	GLU	-1	-0.936	-0.972	57.417	0.001	0.001	0.000	0.000	0.000	0.000
344	A	439	PHE	0	-0.060	-0.033	60.313	0.000	0.000	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.029	-0.006	55.476	0.000	0.000	0.000	0.000	0.000	0.000
346	A	441	GLU	-1	-0.864	-0.921	55.231	0.003	0.003	0.000	0.000	0.000	0.000
347	A	442	LYS	1	0.881	0.945	58.033	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	443	MET	0	-0.084	-0.049	59.656	0.000	0.000	0.000	0.000	0.000	0.000
349	A	444	LEU	0	0.010	-0.004	54.025	0.000	0.000	0.000	0.000	0.000	0.000
350	A	445	GLU	-1	-0.971	-0.970	57.896	0.005	0.005	0.000	0.000	0.000	0.000
351	A	446	ASP	-1	-0.912	-0.951	60.199	0.003	0.003	0.000	0.000	0.000	0.000
352	A	447	LEU	0	-0.080	-0.047	58.432	0.000	0.000	0.000	0.000	0.000	0.000
353	A	448	GLU	-1	-0.883	-0.938	57.980	0.007	0.007	0.000	0.000	0.000	0.000
354	A	449	ASP	-1	-0.902	-0.938	57.826	0.002	0.002	0.000	0.000	0.000	0.000
355	A	450	LEU	0	-0.054	-0.006	53.303	0.000	0.000	0.000	0.000	0.000	0.000
356	A	451	THR	0	-0.061	-0.041	57.163	0.001	0.001	0.000	0.000	0.000	0.000
357	A	452	SER	0	-0.018	-0.003	54.418	0.001	0.001	0.000	0.000	0.000	0.000
358	A	453	PRO	0	-0.073	-0.035	51.388	0.000	0.000	0.000	0.000	0.000	0.000
359	A	454	GLU	-1	-0.882	-0.954	52.473	0.010	0.010	0.000	0.000	0.000	0.000
360	A	455	GLU	-1	-0.940	-0.960	54.518	0.005	0.005	0.000	0.000	0.000	0.000
361	A	456	DPN	0	0.007	0.006	57.727	0.000	0.000	0.000	0.000	0.000	0.000
362	A	457	LYS	1	0.909	0.965	61.663	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	458	LEU	0	0.022	0.031	62.156	0.000	0.000	0.000	0.000	0.000	0.000
364	A	459	PRO	0	-0.085	-0.064	66.339	0.000	0.000	0.000	0.000	0.000	0.000
365	A	460	LYS	1	0.871	0.946	64.175	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	461	GLU	-1	-0.828	-0.898	65.843	0.000	0.000	0.000	0.000	0.000	0.000
367	A	462	TYR	0	-0.033	-0.041	61.841	0.001	0.001	0.000	0.000	0.000	0.000
368	A	463	SER	0	-0.002	-0.018	66.838	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	464	TRP	0	-0.002	-0.003	62.947	0.000	0.000	0.000	0.000	0.000	0.000
370	A	465	PRO	0	-0.011	-0.014	69.165	0.000	0.000	0.000	0.000	0.000	0.000
371	A	466	GLU	-1	-0.860	-0.925	69.171	0.001	0.001	0.000	0.000	0.000	0.000
372	A	467	LYS	1	0.943	0.974	65.818	0.001	0.001	0.000	0.000	0.000	0.000
373	A	468	LYS	1	0.823	0.920	68.934	0.002	0.002	0.000	0.000	0.000	0.000
374	A	469	LEU	0	0.043	0.053	63.745	0.000	0.000	0.000	0.000	0.000	0.000
375	A	470	LYS	1	0.820	0.895	67.975	0.000	0.000	0.000	0.000	0.000	0.000
376	A	471	VAL	0	0.038	0.022	61.757	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	472	SER	0	-0.048	-0.035	64.877	0.000	0.000	0.000	0.000	0.000	0.000
378	A	473	ILE	0	0.074	0.052	60.407	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	474	LEU	0	-0.036	-0.039	63.546	0.000	0.000	0.000	0.000	0.000	0.000
380	A	475	PRO	0	0.042	0.008	63.914	0.000	0.000	0.000	0.000	0.000	0.000
381	A	476	ASP	-1	-0.737	-0.856	60.219	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	477	VAL	0	-0.003	-0.006	63.393	0.000	0.000	0.000	0.000	0.000	0.000
383	A	478	VAL	0	-0.037	-0.017	66.731	0.000	0.000	0.000	0.000	0.000	0.000
384	A	479	PHE	0	-0.041	-0.022	63.224	0.000	0.000	0.000	0.000	0.000	0.000
385	A	480	ASP	-1	-0.980	-0.969	64.419	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	481	SER	0	-0.055	-0.015	65.778	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:THR)